Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_acetonitrile.com Output=isavuconazole_2113413_M062X_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62245.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= 62247. 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 31-Mar-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01005 SCF Done: E(RM062X) = -1754.22336764 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97149 -25.28343 -25.27355 -19.67124 -14.86743 Alpha occ. eigenvalues -- -14.80798 -14.77694 -14.77433 -14.76570 -10.65954 Alpha occ. eigenvalues -- -10.65948 -10.64884 -10.63823 -10.62927 -10.61889 Alpha occ. eigenvalues -- -10.61074 -10.61039 -10.60460 -10.60171 -10.60039 Alpha occ. eigenvalues -- -10.60034 -10.59087 -10.58974 -10.58545 -10.57883 Alpha occ. eigenvalues -- -10.57808 -10.57666 -10.57095 -10.56696 -10.54864 Alpha occ. eigenvalues -- -8.31685 -6.23652 -6.23423 -6.23238 -1.37903 Alpha occ. eigenvalues -- -1.37406 -1.21842 -1.18960 -1.09358 -1.02965 Alpha occ. eigenvalues -- -1.02556 -1.01287 -0.98556 -0.96438 -0.95083 Alpha occ. eigenvalues -- -0.90744 -0.90522 -0.86413 -0.86154 -0.85361 Alpha occ. eigenvalues -- -0.84509 -0.81308 -0.74895 -0.73314 -0.72720 Alpha occ. eigenvalues -- -0.71561 -0.70812 -0.70593 -0.69480 -0.66253 Alpha occ. eigenvalues -- -0.64951 -0.64042 -0.63904 -0.63478 -0.61676 Alpha occ. eigenvalues -- -0.61333 -0.59737 -0.59411 -0.57676 -0.56792 Alpha occ. eigenvalues -- -0.56744 -0.56350 -0.54896 -0.53857 -0.53548 Alpha occ. eigenvalues -- -0.53109 -0.52203 -0.51309 -0.50886 -0.50717 Alpha occ. eigenvalues -- -0.50353 -0.49119 -0.49047 -0.47852 -0.47751 Alpha occ. eigenvalues -- -0.47099 -0.46354 -0.45332 -0.44658 -0.44478 Alpha occ. eigenvalues -- -0.44040 -0.43119 -0.42217 -0.42086 -0.40293 Alpha occ. eigenvalues -- -0.40080 -0.39079 -0.36835 -0.36462 -0.35726 Alpha occ. eigenvalues -- -0.35552 -0.34549 -0.33956 -0.33250 -0.32586 Alpha occ. eigenvalues -- -0.30868 -0.28589 -0.26939 Alpha virt. eigenvalues -- -0.06456 -0.03363 0.00203 0.01940 0.03690 Alpha virt. eigenvalues -- 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-0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000233 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012252 -0.000073 0.000002 0.000000 -0.000015 -0.000029 23 C -0.073790 -0.019347 0.000191 -0.000000 -0.000233 0.012356 24 C 0.340680 -0.048297 0.006383 0.000682 0.006406 -0.039845 25 C 4.820070 0.552097 -0.028376 -0.024237 -0.031114 0.502363 26 C 0.552097 4.942801 0.521497 -0.042840 -0.049178 -0.066843 27 C -0.028376 0.521497 4.833641 0.542386 -0.030584 -0.047763 28 C -0.024237 -0.042840 0.542386 4.915108 0.540211 -0.040718 29 C -0.031114 -0.049178 -0.030584 0.540211 4.856279 0.502109 30 C 0.502363 -0.066843 -0.047763 -0.040718 0.502109 4.975109 31 C 0.001060 0.004993 -0.037859 0.242316 -0.037993 0.004562 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 -0.006001 0.002640 0.000122 -0.000001 0.000003 -0.000199 38 H -0.034278 0.373183 -0.029582 0.003290 0.000548 0.004393 39 H 0.002495 -0.025239 0.379230 -0.039980 0.003634 0.000582 40 H 0.002700 0.000533 0.003701 -0.040804 0.379771 -0.025621 41 H -0.039517 0.004310 0.000491 0.003417 -0.032544 0.378113 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 0.001781 -0.000001 0.003522 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000369 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000454 4 O 0.000000 0.000006 0.000000 0.005356 0.000000 0.001411 5 H -0.000000 -0.000041 -0.000012 0.000323 -0.000000 -0.000103 6 N 0.000000 -0.039510 -0.027827 0.000000 0.000000 0.000000 7 N 0.000000 -0.046384 0.002604 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004849 -0.041309 0.000008 -0.000000 0.000110 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000615 10 N 0.899932 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405954 0.005407 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005833 0.395036 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000109 0.001178 0.000208 0.000000 -0.004278 14 C -0.000000 0.000000 -0.000042 -0.003273 -0.000008 -0.024452 15 C 0.000000 0.000000 0.000089 -0.037927 0.000151 -0.021360 16 C 0.000000 0.000000 -0.000001 0.369202 0.002913 0.002298 17 C 0.000000 -0.000000 -0.000000 -0.021002 -0.041145 0.000096 18 C -0.000000 -0.000000 0.000000 0.005023 0.365322 0.000050 19 C -0.000000 0.000000 -0.000001 0.000686 -0.022762 0.000176 20 C 0.000000 0.000000 -0.000012 0.003248 0.003237 -0.007292 21 C -0.000000 0.000000 0.000004 -0.000679 0.000126 0.386688 22 C 0.000000 0.000000 0.000000 0.000878 -0.000007 -0.018438 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000014 24 C -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000441 25 C 0.001060 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.004993 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037859 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242316 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037993 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004562 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.671651 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.491561 -0.000089 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000089 0.460352 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.502794 -0.000086 -0.000112 35 H -0.000000 -0.000000 0.000000 -0.000086 0.513578 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000112 -0.000003 0.471373 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000193 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004647 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004791 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 -0.000000 0.000000 0.000072 42 H 0.000000 0.000004 0.001173 -0.000010 0.000000 0.001333 43 H -0.000000 -0.000001 -0.000005 -0.000008 -0.000000 0.000563 37 38 39 40 41 42 1 S -0.027388 0.000016 -0.000000 -0.000000 0.000097 -0.000008 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.007362 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002739 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000243 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003539 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035377 9 N 0.004108 0.000021 0.000001 -0.000003 0.015076 -0.000004 10 N 0.000000 -0.000000 0.000550 0.000535 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000239 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001837 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.386300 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027367 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001422 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000206 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000131 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000194 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000033 0.000946 22 C 0.002016 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361623 0.004735 0.000005 0.000001 0.000608 -0.000000 24 C -0.004178 -0.010527 -0.000164 -0.000161 -0.010835 0.000000 25 C -0.006001 -0.034278 0.002495 0.002700 -0.039517 0.000000 26 C 0.002640 0.373183 -0.025239 0.000533 0.004310 -0.000000 27 C 0.000122 -0.029582 0.379230 0.003701 0.000491 -0.000000 28 C -0.000001 0.003290 -0.039980 -0.040804 0.003417 0.000000 29 C 0.000003 0.000548 0.003634 0.379771 -0.032544 -0.000000 30 C -0.000199 0.004393 0.000582 -0.025621 0.378113 -0.000000 31 C 0.000000 -0.000193 -0.004647 -0.004791 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001173 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 0.001333 37 H 0.462017 0.001642 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001642 0.533805 -0.003945 0.000015 -0.000126 0.000000 39 H -0.000000 -0.003945 0.514874 -0.000127 0.000014 0.000000 40 H 0.000000 0.000015 -0.000127 0.516912 -0.003917 -0.000000 41 H -0.000008 -0.000126 0.000014 -0.003917 0.520182 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.493041 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017913 43 1 S 0.000049 2 F -0.000000 3 F 0.000299 4 O 0.000042 5 H 0.000124 6 N -0.000144 7 N 0.000216 8 N -0.042230 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000977 13 C 0.388762 14 C -0.041298 15 C 0.005599 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003719 22 C -0.000056 23 C -0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000005 34 H -0.000008 35 H -0.000000 36 H 0.000563 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017913 43 H 0.506600 Mulliken charges: 1 1 S 0.340473 2 F -0.298520 3 F -0.290522 4 O -0.591316 5 H 0.381299 6 N -0.524071 7 N -0.338040 8 N -0.285326 9 N -0.505603 10 N -0.519343 11 C 0.219511 12 C 0.286511 13 C -0.094696 14 C 0.295266 15 C -0.131807 16 C -0.136253 17 C 0.321279 18 C -0.173325 19 C -0.123063 20 C 0.337425 21 C -0.157776 22 C 0.088416 23 C -0.391254 24 C 0.248948 25 C 0.065013 26 C -0.155435 27 C -0.113757 28 C 0.041054 29 C -0.108424 30 C -0.147851 31 C 0.261144 32 H 0.177928 33 H 0.201628 34 H 0.174799 35 H 0.178326 36 H 0.208076 37 H 0.203670 38 H 0.157004 39 H 0.172715 40 H 0.171256 41 H 0.165060 42 H 0.187574 43 H 0.202006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340473 2 F -0.298520 3 F -0.290522 4 O -0.210016 6 N -0.524071 7 N -0.338040 8 N -0.285326 9 N -0.505603 10 N -0.519343 11 C 0.397439 12 C 0.488139 13 C 0.294884 14 C 0.295266 15 C -0.131807 16 C 0.038546 17 C 0.321279 18 C 0.005001 19 C -0.123063 20 C 0.337425 21 C 0.050300 22 C 0.088416 23 C -0.187584 24 C 0.248948 25 C 0.065013 26 C 0.001570 27 C 0.058958 28 C 0.041054 29 C 0.062832 30 C 0.017209 31 C 0.261144 Electronic spatial extent (au): = 99989.0706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9212 Y= -4.5409 Z= -2.8949 Tot= 6.1265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.8901 YY= -240.3033 ZZ= -299.2274 XY= 24.2225 XZ= 29.7581 YZ= -69.5081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.9168 YY= -7.4963 ZZ= -66.4204 XY= 24.2225 XZ= 29.7581 YZ= -69.5081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.2655 YYY= -4711.4580 ZZZ= -6335.1280 XYY= -167.4162 XXY= -1181.3928 XXZ= -1075.8008 XZZ= -159.4003 YZZ= -2961.6715 YYZ= -2078.0064 XYZ= 284.2567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7448.1339 YYYY= -70094.1859 ZZZZ= -117783.6129 XXXY= -6829.9042 XXXZ= -3879.3848 YYYX= -6429.6562 YYYZ= -37101.8441 ZZZX= -2822.4313 ZZZY= -58907.6071 XXYY= -10488.2340 XXZZ= -12152.5978 YYZZ= -39258.5442 XXYZ= -8112.6737 YYXZ= 954.8848 ZZXY= -377.6240 N-N= 2.863366196036D+03 E-N=-9.832367798882D+03 KE= 1.742188475737D+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 -0.000384123 0.000904524 0.001025625 2 9 -0.002389039 -0.000920382 -0.000757955 3 9 -0.001898606 0.000557329 0.000427442 4 8 -0.000230415 -0.000231896 -0.003596116 5 1 -0.001002319 0.000548759 0.003305731 6 7 -0.000483165 -0.000641004 -0.001818683 7 7 0.001084557 0.001247929 -0.001268167 8 7 -0.000194472 0.000536449 -0.002764981 9 7 0.000216674 0.001208877 0.000341636 10 7 -0.000333327 0.000583407 0.001310172 11 6 -0.001752878 -0.003621473 -0.001296460 12 6 0.000565362 0.002482049 0.005463994 13 6 0.001146587 0.001308031 0.001756240 14 6 0.001963747 -0.001404932 0.001262426 15 6 -0.001684359 0.001037307 -0.001413803 16 6 0.000616866 0.000199868 0.000345612 17 6 0.002558419 0.001890558 0.000948606 18 6 -0.002293231 -0.001934449 0.000827285 19 6 0.000998239 0.003708241 -0.000673324 20 6 0.001806968 -0.003778975 -0.000012660 21 6 0.001410880 0.000115932 -0.000038640 22 6 0.000406572 -0.000269447 -0.002180319 23 6 -0.000726623 -0.001027343 0.000957171 24 6 -0.000210427 -0.000721128 -0.000417416 25 6 -0.000104524 0.000211534 0.000132127 26 6 -0.000416674 -0.001605860 0.000098895 27 6 -0.000728717 -0.000870422 0.001320163 28 6 0.000215747 -0.000270932 -0.000930026 29 6 0.000454838 0.002108118 0.000531538 30 6 0.000158524 0.000482555 -0.000023585 31 6 0.000596860 -0.000874211 -0.002202718 32 1 -0.000084780 -0.000122760 0.000225629 33 1 0.000333959 -0.000520448 0.000473562 34 1 0.000207643 0.000009445 0.000099291 35 1 0.000002743 0.000010392 -0.000590168 36 1 0.000112721 -0.000422193 -0.000609277 37 1 0.000187665 -0.000133939 -0.000245984 38 1 -0.000060945 0.000462710 0.000385774 39 1 0.000114555 -0.000310197 -0.000598981 40 1 0.000157934 -0.000197732 -0.000527538 41 1 -0.000203394 0.000328447 0.000740252 42 1 0.000239887 -0.000890657 0.000186969 43 1 -0.000375929 0.000827920 -0.000199337 ------------------------------------------------------------------- Cartesian Forces: Max 0.005463994 RMS 0.001305479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084653 RMS 0.000768211 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00545 0.00987 0.01062 0.01103 0.01201 Eigenvalues --- 0.01429 0.01556 0.01574 0.01574 0.01635 Eigenvalues --- 0.01705 0.01780 0.01786 0.01912 0.01945 Eigenvalues --- 0.02007 0.02091 0.02100 0.02103 0.02147 Eigenvalues --- 0.02152 0.02177 0.02182 0.02182 0.02206 Eigenvalues --- 0.02210 0.02213 0.02281 0.02380 0.02466 Eigenvalues --- 0.02496 0.02545 0.02571 0.02576 0.02587 Eigenvalues --- 0.02762 0.02835 0.04567 0.04582 0.04620 Eigenvalues --- 0.05644 0.09157 0.09181 0.11258 0.12629 Eigenvalues --- 0.15084 0.15639 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17598 0.20142 0.20479 0.22000 Eigenvalues --- 0.22011 0.22626 0.22898 0.22970 0.23135 Eigenvalues --- 0.23674 0.23679 0.23980 0.24000 0.24513 Eigenvalues --- 0.24702 0.24750 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30399 0.30415 Eigenvalues --- 0.30690 0.32476 0.33388 0.33654 0.34299 Eigenvalues --- 0.34840 0.34984 0.35033 0.35203 0.35259 Eigenvalues --- 0.35354 0.35422 0.35445 0.35520 0.35608 Eigenvalues --- 0.35911 0.35924 0.35943 0.36075 0.37815 Eigenvalues --- 0.39735 0.41867 0.42465 0.45662 0.45707 Eigenvalues --- 0.46685 0.47598 0.47769 0.47961 0.48948 Eigenvalues --- 0.49389 0.51011 0.51838 0.52519 0.54724 Eigenvalues --- 0.54912 0.55513 0.57637 0.58587 0.59081 Eigenvalues --- 0.61680 0.64573 1.29509 RFO step: Lambda=-5.44396984D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02622195 RMS(Int)= 0.00029419 Iteration 2 RMS(Cart)= 0.00047432 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00000 0.00000 -0.00008 -0.00008 3.29657 R2 3.24108 -0.00047 0.00000 -0.00159 -0.00159 3.23949 R3 2.52860 0.00266 0.00000 0.00462 0.00462 2.53322 R4 2.55378 -0.00177 0.00000 -0.00323 -0.00323 2.55054 R5 1.85559 -0.00346 0.00000 -0.00678 -0.00678 1.84880 R6 2.60942 0.00010 0.00000 0.00020 0.00020 2.60962 R7 2.55736 0.00181 0.00000 0.00374 0.00374 2.56110 R8 2.49118 0.00408 0.00000 0.00683 0.00683 2.49801 R9 2.55366 0.00085 0.00000 0.00107 0.00107 2.55473 R10 2.49675 -0.00078 0.00000 -0.00131 -0.00130 2.49544 R11 2.53959 -0.00246 0.00000 -0.00457 -0.00457 2.53501 R12 2.74635 0.00102 0.00000 0.00269 0.00269 2.74904 R13 2.45501 0.00130 0.00000 0.00201 0.00201 2.45703 R14 2.60176 0.00166 0.00000 0.00348 0.00348 2.60523 R15 2.18717 0.00147 0.00000 0.00114 0.00114 2.18831 R16 2.04201 -0.00006 0.00000 -0.00016 -0.00016 2.04186 R17 2.04222 -0.00021 0.00000 -0.00059 -0.00059 2.04163 R18 2.86609 0.00029 0.00000 0.00094 0.00094 2.86702 R19 2.05622 -0.00069 0.00000 -0.00196 -0.00196 2.05426 R20 2.06829 -0.00088 0.00000 -0.00255 -0.00255 2.06574 R21 2.92950 0.00160 0.00000 0.00649 0.00648 2.93598 R22 2.78588 -0.00093 0.00000 -0.00346 -0.00348 2.78240 R23 2.81022 -0.00079 0.00000 -0.00274 -0.00275 2.80747 R24 2.79273 -0.00068 0.00000 -0.00203 -0.00204 2.79069 R25 2.97103 0.00025 0.00000 0.00128 0.00131 2.97234 R26 2.54339 0.00019 0.00000 0.00013 0.00013 2.54352 R27 2.04699 -0.00004 0.00000 -0.00013 -0.00013 2.04686 R28 2.75664 -0.00090 0.00000 -0.00240 -0.00240 2.75424 R29 2.53085 0.00209 0.00000 0.00392 0.00393 2.53478 R30 2.05701 -0.00019 0.00000 -0.00053 -0.00053 2.05648 R31 2.50603 0.00235 0.00000 0.00412 0.00412 2.51015 R32 2.79236 0.00014 0.00000 0.00039 0.00039 2.79274 R33 2.05257 -0.00047 0.00000 -0.00134 -0.00134 2.05123 R34 2.58483 0.00007 0.00000 0.00014 0.00014 2.58496 R35 2.04171 -0.00011 0.00000 -0.00031 -0.00031 2.04140 R36 2.78647 0.00027 0.00000 0.00076 0.00076 2.78723 R37 2.64605 0.00100 0.00000 0.00222 0.00222 2.64827 R38 2.64557 0.00119 0.00000 0.00261 0.00261 2.64818 R39 2.61870 -0.00042 0.00000 -0.00086 -0.00086 2.61784 R40 2.05104 -0.00051 0.00000 -0.00143 -0.00143 2.04961 R41 2.64473 0.00087 0.00000 0.00191 0.00191 2.64663 R42 2.04958 -0.00029 0.00000 -0.00082 -0.00082 2.04877 R43 2.64322 0.00048 0.00000 0.00103 0.00104 2.64426 R44 2.71916 -0.00097 0.00000 -0.00244 -0.00244 2.71672 R45 2.62103 -0.00060 0.00000 -0.00127 -0.00127 2.61976 R46 2.04995 -0.00027 0.00000 -0.00075 -0.00075 2.04919 R47 2.04839 -0.00042 0.00000 -0.00118 -0.00118 2.04721 A1 1.55006 0.00142 0.00000 0.00500 0.00498 1.55504 A2 1.86897 0.00083 0.00000 0.00520 0.00520 1.87417 A3 1.79265 0.00095 0.00000 0.00646 0.00645 1.79910 A4 1.79222 0.00181 0.00000 0.00596 0.00596 1.79819 A5 1.90837 0.00075 0.00000 0.00192 0.00192 1.91029 A6 2.09352 0.00068 0.00000 0.00327 0.00328 2.09679 A7 2.28127 -0.00143 0.00000 -0.00517 -0.00517 2.27610 A8 1.95051 -0.00028 0.00000 -0.00023 -0.00024 1.95027 A9 2.00332 -0.00219 0.00000 -0.00891 -0.00891 1.99441 A10 2.15574 0.00137 0.00000 0.00614 0.00614 2.16189 A11 2.12413 0.00082 0.00000 0.00276 0.00276 2.12689 A12 1.92818 -0.00132 0.00000 -0.00540 -0.00541 1.92277 A13 2.21274 0.00116 0.00000 0.00585 0.00585 2.21860 A14 2.14217 0.00016 0.00000 -0.00038 -0.00038 2.14179 A15 1.92935 -0.00063 0.00000 -0.00211 -0.00211 1.92724 A16 1.88607 0.00012 0.00000 0.00114 0.00114 1.88720 A17 1.90034 0.00039 0.00000 0.00250 0.00250 1.90284 A18 1.95863 0.00048 0.00000 0.00355 0.00355 1.96218 A19 1.87485 0.00000 0.00000 -0.00098 -0.00098 1.87388 A20 1.91404 -0.00036 0.00000 -0.00415 -0.00415 1.90989 A21 1.97470 0.00086 0.00000 0.00506 0.00505 1.97975 A22 2.01672 -0.00167 0.00000 -0.01100 -0.01100 2.00573 A23 1.99852 -0.00051 0.00000 0.00156 0.00157 2.00009 A24 2.12099 0.00101 0.00000 0.00674 0.00675 2.12774 A25 2.10537 -0.00021 0.00000 -0.00545 -0.00543 2.09994 A26 2.03939 -0.00016 0.00000 -0.00179 -0.00181 2.03759 A27 2.14309 0.00077 0.00000 0.00745 0.00745 2.15054 A28 1.94214 -0.00041 0.00000 -0.00166 -0.00167 1.94047 A29 2.07893 -0.00006 0.00000 -0.00444 -0.00444 2.07449 A30 2.10483 0.00055 0.00000 0.00314 0.00314 2.10797 A31 2.10247 0.00068 0.00000 0.00129 0.00130 2.10377 A32 2.08414 -0.00056 0.00000 -0.00205 -0.00205 2.08209 A33 2.09646 -0.00011 0.00000 0.00077 0.00077 2.09724 A34 2.11409 -0.00026 0.00000 -0.00035 -0.00036 2.11373 A35 2.07521 -0.00016 0.00000 0.00015 0.00014 2.07535 A36 2.07644 0.00044 0.00000 0.00106 0.00107 2.07751 A37 2.00046 -0.00012 0.00000 0.00028 0.00025 2.00071 A38 2.07023 0.00008 0.00000 0.00148 0.00143 2.07166 A39 2.18678 0.00011 0.00000 0.00191 0.00185 2.18863 A40 2.18365 -0.00142 0.00000 -0.00482 -0.00480 2.17885 A41 2.06444 0.00082 0.00000 0.00364 0.00363 2.06807 A42 2.14292 -0.00165 0.00000 -0.00629 -0.00629 2.13663 A43 2.06275 0.00086 0.00000 0.00357 0.00357 2.06631 A44 2.18204 -0.00077 0.00000 -0.00048 -0.00046 2.18158 A45 2.03695 0.00011 0.00000 -0.00417 -0.00418 2.03277 A46 2.14188 -0.00163 0.00000 -0.00721 -0.00721 2.13468 A47 1.93932 0.00074 0.00000 0.00280 0.00282 1.94214 A48 1.94132 0.00067 0.00000 0.00442 0.00442 1.94574 A49 1.99478 -0.00095 0.00000 -0.00352 -0.00353 1.99124 A50 2.19252 0.00005 0.00000 0.00008 0.00008 2.19260 A51 2.09583 0.00090 0.00000 0.00348 0.00348 2.09931 A52 1.93490 -0.00082 0.00000 -0.00398 -0.00399 1.93091 A53 2.10286 0.00011 0.00000 0.00010 0.00011 2.10297 A54 2.24541 0.00071 0.00000 0.00386 0.00387 2.24928 A55 1.99440 0.00064 0.00000 0.00290 0.00289 1.99729 A56 2.07696 0.00052 0.00000 0.00191 0.00191 2.07887 A57 2.21180 -0.00116 0.00000 -0.00478 -0.00478 2.20702 A58 2.11996 -0.00102 0.00000 -0.00418 -0.00418 2.11579 A59 2.08601 0.00047 0.00000 0.00177 0.00177 2.08778 A60 2.07721 0.00055 0.00000 0.00241 0.00240 2.07962 A61 2.10798 -0.00041 0.00000 -0.00159 -0.00159 2.10639 A62 2.09771 0.00055 0.00000 0.00292 0.00292 2.10063 A63 2.07745 -0.00013 0.00000 -0.00132 -0.00132 2.07613 A64 2.08988 -0.00066 0.00000 -0.00275 -0.00275 2.08714 A65 2.10499 -0.00030 0.00000 -0.00257 -0.00257 2.10242 A66 2.08830 0.00096 0.00000 0.00532 0.00532 2.09362 A67 2.09401 0.00147 0.00000 0.00598 0.00598 2.09998 A68 2.09308 -0.00057 0.00000 -0.00235 -0.00235 2.09072 A69 2.09610 -0.00089 0.00000 -0.00363 -0.00363 2.09247 A70 2.09197 -0.00099 0.00000 -0.00440 -0.00440 2.08757 A71 2.08737 0.00103 0.00000 0.00553 0.00553 2.09289 A72 2.10385 -0.00004 0.00000 -0.00113 -0.00113 2.10273 A73 2.10531 0.00005 0.00000 0.00035 0.00035 2.10566 A74 2.07364 0.00072 0.00000 0.00443 0.00443 2.07806 A75 2.10424 -0.00076 0.00000 -0.00478 -0.00478 2.09947 A76 3.14051 0.00006 0.00000 0.00393 0.00393 3.14444 A77 3.14166 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D1 0.01254 -0.00016 0.00000 -0.00888 -0.00889 0.00365 D2 -3.14067 -0.00011 0.00000 -0.00563 -0.00565 3.13687 D3 -0.01421 0.00015 0.00000 0.00859 0.00859 -0.00561 D4 3.12416 0.00010 0.00000 0.00569 0.00570 3.12986 D5 -0.86719 -0.00029 0.00000 -0.00655 -0.00654 -0.87372 D6 1.69092 0.00038 0.00000 -0.00282 -0.00281 1.68811 D7 2.91162 -0.00040 0.00000 -0.00601 -0.00603 2.90559 D8 -0.00814 0.00004 0.00000 0.00104 0.00105 -0.00709 D9 3.13378 0.00006 0.00000 0.00255 0.00256 3.13633 D10 0.00832 -0.00013 0.00000 -0.00561 -0.00561 0.00271 D11 -3.11897 -0.00030 0.00000 -0.01187 -0.01190 -3.13087 D12 0.00099 -0.00015 0.00000 -0.00711 -0.00714 -0.00616 D13 3.13513 -0.00010 0.00000 -0.00374 -0.00376 3.13137 D14 0.00454 0.00007 0.00000 0.00377 0.00377 0.00830 D15 -3.13737 0.00006 0.00000 0.00229 0.00229 -3.13508 D16 -0.00620 0.00020 0.00000 0.00842 0.00840 0.00219 D17 3.12177 0.00036 0.00000 0.01443 0.01441 3.13619 D18 -3.13928 0.00012 0.00000 0.00451 0.00449 -3.13479 D19 -0.01130 0.00029 0.00000 0.01053 0.01051 -0.00079 D20 -0.87352 0.00022 0.00000 0.01159 0.01160 -0.86192 D21 -3.02313 -0.00005 0.00000 0.00777 0.00777 -3.01535 D22 1.18213 0.00009 0.00000 0.01068 0.01068 1.19281 D23 2.25880 0.00030 0.00000 0.01584 0.01584 2.27464 D24 0.10919 0.00003 0.00000 0.01202 0.01202 0.12121 D25 -1.96874 0.00017 0.00000 0.01493 0.01493 -1.95381 D26 -0.00713 0.00013 0.00000 0.00655 0.00654 -0.00060 D27 -3.13781 0.00008 0.00000 0.00352 0.00351 -3.13431 D28 -0.00430 -0.00000 0.00000 0.00035 0.00036 -0.00394 D29 -3.13788 -0.00005 0.00000 -0.00311 -0.00311 -3.14099 D30 1.18673 0.00008 0.00000 0.02449 0.02450 1.21123 D31 -1.33230 0.00036 0.00000 0.02718 0.02716 -1.30515 D32 -2.63530 0.00011 0.00000 0.02709 0.02710 -2.60820 D33 -2.98955 0.00012 0.00000 0.02687 0.02688 -2.96267 D34 0.77460 0.00041 0.00000 0.02957 0.02954 0.80414 D35 -0.52839 0.00015 0.00000 0.02947 0.02949 -0.49890 D36 -0.88449 -0.00004 0.00000 0.02324 0.02325 -0.86124 D37 2.87966 0.00024 0.00000 0.02593 0.02591 2.90557 D38 1.57667 -0.00001 0.00000 0.02584 0.02585 1.60252 D39 -0.05037 0.00025 0.00000 0.01160 0.01161 -0.03876 D40 -2.56515 0.00005 0.00000 0.00529 0.00529 -2.55985 D41 2.45482 0.00082 0.00000 0.01432 0.01431 2.46913 D42 -0.05996 0.00062 0.00000 0.00801 0.00799 -0.05197 D43 0.07361 0.00037 0.00000 0.00624 0.00624 0.07985 D44 2.65577 0.00062 0.00000 0.00701 0.00702 2.66279 D45 -2.37896 -0.00015 0.00000 0.00240 0.00240 -2.37656 D46 0.20320 0.00010 0.00000 0.00317 0.00318 0.20638 D47 -2.89420 -0.00056 0.00000 -0.00743 -0.00742 -2.90161 D48 0.26344 -0.00059 0.00000 -0.00875 -0.00874 0.25470 D49 -0.31023 0.00002 0.00000 0.00140 0.00139 -0.30884 D50 2.84741 -0.00001 0.00000 0.00008 0.00007 2.84748 D51 2.26173 0.00033 0.00000 -0.00223 -0.00222 2.25951 D52 -0.86381 0.00029 0.00000 -0.00355 -0.00354 -0.86735 D53 0.11407 0.00020 0.00000 0.00144 0.00144 0.11551 D54 3.08753 0.00023 0.00000 0.00669 0.00670 3.09423 D55 -2.43118 -0.00004 0.00000 -0.00429 -0.00430 -2.43549 D56 0.54228 -0.00002 0.00000 0.00095 0.00095 0.54323 D57 1.28966 -0.00012 0.00000 0.00225 0.00224 1.29191 D58 -2.02006 -0.00010 0.00000 0.00749 0.00750 -2.01256 D59 -0.18528 -0.00034 0.00000 -0.00394 -0.00393 -0.18922 D60 -2.54486 -0.00049 0.00000 -0.00643 -0.00642 -2.55128 D61 2.33284 -0.00035 0.00000 -0.00982 -0.00982 2.32302 D62 -0.02674 -0.00049 0.00000 -0.01230 -0.01231 -0.03904 D63 3.14098 -0.00026 0.00000 -0.00691 -0.00691 3.13407 D64 -0.20241 -0.00017 0.00000 -0.00199 -0.00199 -0.20440 D65 -0.01677 -0.00022 0.00000 -0.00561 -0.00560 -0.02238 D66 2.92302 -0.00014 0.00000 -0.00069 -0.00068 2.92234 D67 -2.81885 0.00007 0.00000 0.00552 0.00552 -2.81332 D68 0.55155 -0.00023 0.00000 -0.01073 -0.01073 0.54082 D69 0.52000 0.00001 0.00000 0.00077 0.00077 0.52078 D70 -2.39279 -0.00030 0.00000 -0.01547 -0.01548 -2.40826 D71 -0.28939 0.00011 0.00000 0.00154 0.00152 -0.28787 D72 2.60576 0.00043 0.00000 0.01895 0.01895 2.62471 D73 2.71296 0.00018 0.00000 0.00409 0.00408 2.71704 D74 -0.25244 -0.00012 0.00000 -0.00247 -0.00246 -0.25491 D75 -0.15496 0.00011 0.00000 -0.00154 -0.00154 -0.15650 D76 2.97440 0.00016 0.00000 0.00184 0.00184 2.97624 D77 1.16137 -0.00017 0.00000 -0.00187 -0.00188 1.15949 D78 -1.99245 -0.00012 0.00000 0.00151 0.00150 -1.99095 D79 -2.76300 -0.00000 0.00000 -0.00002 -0.00002 -2.76302 D80 0.36636 0.00005 0.00000 0.00336 0.00337 0.36972 D81 0.01368 -0.00013 0.00000 -0.00705 -0.00705 0.00663 D82 -3.13666 -0.00007 0.00000 -0.00324 -0.00324 -3.13990 D83 -3.12435 -0.00007 0.00000 -0.00384 -0.00383 -3.12818 D84 0.00850 -0.00001 0.00000 -0.00002 -0.00002 0.00848 D85 -3.01496 0.00002 0.00000 0.00132 0.00131 -3.01364 D86 0.12742 0.00002 0.00000 0.00118 0.00117 0.12859 D87 0.13575 -0.00004 0.00000 -0.00266 -0.00266 0.13309 D88 -3.00505 -0.00004 0.00000 -0.00280 -0.00280 -3.00785 D89 -3.13436 0.00001 0.00000 0.00056 0.00056 -3.13380 D90 0.01771 -0.00002 0.00000 -0.00095 -0.00095 0.01676 D91 0.00645 0.00001 0.00000 0.00070 0.00070 0.00715 D92 -3.12466 -0.00002 0.00000 -0.00081 -0.00081 -3.12548 D93 3.13556 -0.00000 0.00000 -0.00008 -0.00008 3.13547 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00500 D95 -0.00527 -0.00000 0.00000 -0.00022 -0.00022 -0.00549 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00038 -0.00038 -0.00378 D98 -3.13982 -0.00003 0.00000 -0.00114 -0.00114 -3.14096 D99 3.12784 0.00003 0.00000 0.00114 0.00113 3.12898 D100 -0.00858 0.00001 0.00000 0.00038 0.00038 -0.00820 D101 -0.00091 -0.00001 0.00000 -0.00041 -0.00041 -0.00133 D102 -3.14020 0.00000 0.00000 0.00002 0.00002 -3.14018 D103 3.13556 0.00001 0.00000 0.00032 0.00032 3.13588 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00297 D105 0.00208 0.00002 0.00000 0.00089 0.00089 0.00296 D106 -3.14061 0.00001 0.00000 0.00047 0.00047 -3.14015 D107 3.14136 0.00001 0.00000 0.00045 0.00045 -3.14137 D108 -0.00133 0.00000 0.00000 0.00004 0.00004 -0.00130 D109 0.00106 -0.00001 0.00000 -0.00057 -0.00057 0.00049 D110 -3.14154 -0.00002 0.00000 -0.00071 -0.00071 3.14094 D111 -3.13943 -0.00000 0.00000 -0.00015 -0.00015 -3.13958 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00088 Item Value Threshold Converged? Maximum Force 0.004085 0.000002 NO RMS Force 0.000768 0.000001 NO Maximum Displacement 0.158190 0.000006 NO RMS Displacement 0.026337 0.000004 NO Predicted change in Energy=-2.754937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557618 5.345567 7.257774 2 9 0 -1.141692 7.942208 3.823802 3 9 0 3.850400 9.616040 3.790229 4 8 0 3.087992 5.635091 4.899524 5 1 0 3.273364 5.373292 3.975265 6 7 0 5.327566 7.425071 0.978499 7 7 0 4.427013 6.014112 2.478530 8 7 0 4.980560 7.075824 3.106225 9 7 0 2.029976 7.558282 8.468577 10 7 0 -0.306432 9.373766 15.487867 11 6 0 4.654309 6.270516 1.203227 12 6 0 5.513567 7.904797 2.196141 13 6 0 4.926972 7.176368 4.556484 14 6 0 3.512429 6.940368 5.051615 15 6 0 2.398920 8.012918 4.898083 16 6 0 1.038628 7.520710 4.559725 17 6 0 0.086904 8.375084 4.140302 18 6 0 0.318354 9.808625 4.265365 19 6 0 1.606144 10.175841 4.188162 20 6 0 2.639503 9.352510 4.324967 21 6 0 3.033894 7.601563 6.277069 22 6 0 2.249256 6.944778 7.343386 23 6 0 0.942553 5.556125 8.843984 24 6 0 1.290501 6.783784 9.336881 25 6 0 0.946644 7.324296 10.665433 26 6 0 0.330818 6.524851 11.637845 27 6 0 0.004383 7.046587 12.878932 28 6 0 0.297620 8.385910 13.164823 29 6 0 0.917830 9.193648 12.205196 30 6 0 1.238304 8.661656 10.965778 31 6 0 -0.037625 8.931436 14.451982 32 1 0 4.325047 5.603215 0.419783 33 1 0 6.008472 8.826738 2.465071 34 1 0 0.814594 6.466426 4.667011 35 1 0 -0.498491 10.442106 4.605561 36 1 0 3.659446 8.394472 6.674822 37 1 0 0.362335 4.776050 9.314933 38 1 0 0.109856 5.483223 11.431540 39 1 0 -0.471441 6.424626 13.628706 40 1 0 1.143080 10.229401 12.434050 41 1 0 1.718078 9.277218 10.214436 42 1 0 5.308741 8.153283 4.842152 43 1 0 5.559012 6.397620 4.991264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.081436 0.000000 3 F 5.959669 5.265342 0.000000 4 O 2.826165 4.936618 4.202351 0.000000 5 H 3.703974 5.110283 4.285805 0.978344 0.000000 6 N 7.613550 7.086218 3.858523 4.857382 4.172547 7 N 5.614406 6.044649 3.876458 2.792463 1.995438 8 N 5.652051 6.224750 2.863184 2.978834 2.562883 9 N 2.566179 5.637448 5.425426 4.190012 5.148791 10 N 9.350695 11.781232 12.416629 11.730848 12.702706 11 C 6.863131 6.576898 4.304810 4.064447 3.224316 12 C 6.915152 6.851508 2.869773 4.282904 3.819989 13 C 4.690559 6.160521 2.774555 2.423852 2.514622 14 C 3.351390 4.916509 2.977338 1.380951 1.916092 15 C 3.659329 3.700678 2.429843 2.475657 2.929824 16 C 3.504293 2.339453 3.590068 2.805515 3.153893 17 C 4.589075 1.340524 3.978243 4.134067 4.380812 18 C 5.514451 2.410441 3.569060 5.048904 5.337454 19 C 5.723323 3.559843 2.347000 4.829112 5.088166 20 C 5.082069 4.066640 1.349690 3.788200 4.044533 21 C 2.868918 4.854903 3.302903 2.401576 3.212607 22 C 1.744468 4.988073 4.724852 2.896760 3.855205 23 C 1.714264 5.936303 7.104852 4.490869 5.400975 24 C 2.542145 6.136086 6.733506 4.923474 5.887967 25 C 3.987580 7.179895 7.807197 6.378439 7.346999 26 C 4.699018 8.076910 9.139364 7.334756 8.288535 27 C 6.074819 9.171206 10.197963 8.670174 9.631275 28 C 6.761990 9.461668 10.100419 9.147040 10.118246 29 C 6.300320 8.720981 8.921325 8.411050 9.374190 30 C 4.984747 7.562395 7.695609 7.027153 7.988872 31 C 8.195113 10.731065 11.369186 10.577562 11.549227 32 H 7.381272 6.851531 5.261936 4.647516 3.714883 33 H 7.409363 7.331670 2.652606 4.964109 4.657015 34 H 2.918984 2.591522 4.461495 2.431773 2.778310 35 H 6.102174 2.697100 4.501110 6.004720 6.349569 36 H 3.748778 5.602124 3.138402 3.330530 4.069914 37 H 2.446417 6.514536 8.131080 5.259562 6.110879 38 H 4.419874 8.092630 9.458408 7.180501 8.100365 39 H 6.772756 9.944267 11.209775 9.459997 10.407584 40 H 7.128640 9.197163 9.078625 9.036561 9.983534 41 H 4.921938 7.127464 6.777317 6.587111 7.522420 42 H 5.271567 6.533734 2.317964 3.358021 3.552831 43 H 4.717524 6.974823 3.836674 2.587626 2.702904 6 7 8 9 10 6 N 0.000000 7 N 2.247642 0.000000 8 N 2.183943 1.351906 0.000000 9 N 8.184933 6.634072 6.139506 0.000000 10 N 15.686335 14.245548 13.657887 7.617428 0.000000 11 C 1.355276 1.320532 2.091976 7.831397 15.436647 12 C 1.321887 2.198871 1.341472 7.183240 14.584247 13 C 3.608921 2.432837 1.454728 4.882921 12.317151 14 C 4.485525 2.883606 2.440963 3.775594 11.376312 15 C 4.928050 3.736659 3.279293 3.618182 11.014280 16 C 5.588319 4.252336 4.224857 4.032779 11.165451 17 C 6.193873 5.212698 5.167713 4.814215 11.398215 18 C 6.448025 5.871302 5.527022 5.065637 11.248289 19 C 5.631843 5.310380 4.708224 5.035197 11.488455 20 C 4.705269 4.213006 3.485567 4.556345 11.545099 21 C 5.776411 4.346226 3.757680 2.410899 9.956771 22 C 7.086499 5.410693 5.042889 1.300202 8.874914 23 C 9.197128 7.271191 7.178918 2.309124 7.763732 24 C 9.304391 7.580705 7.247268 1.378630 6.862422 25 C 10.631996 8.991938 8.571805 2.460596 5.387615 26 C 11.806759 10.046528 9.732020 3.741574 4.831673 27 C 13.042233 11.348746 10.966723 4.880173 3.509830 28 C 13.218550 11.699324 11.172361 5.073534 2.595626 29 C 12.190667 10.818126 10.187356 4.227719 3.508160 30 C 10.862640 9.445144 8.848272 2.842568 4.831418 31 C 14.580438 13.107530 12.543990 6.477782 1.158003 32 H 2.153222 2.101826 3.132930 8.594925 16.208480 33 H 2.153648 3.226772 2.129173 7.312967 14.483455 34 H 5.906864 4.247777 4.490289 4.137779 11.260562 35 H 7.496733 6.956434 6.603019 5.443573 10.936308 36 H 6.014189 4.885094 4.027289 2.563580 9.713751 37 H 10.058180 8.049275 8.072486 3.352337 7.726018 38 H 11.843199 9.953697 9.776043 4.095349 5.635904 39 H 13.951958 12.185640 11.868909 5.845442 3.490148 40 H 12.514146 11.298905 10.567858 4.862760 3.486975 41 H 10.087685 8.822156 8.125059 2.469827 5.649517 42 H 3.931725 3.307598 2.069314 4.924965 12.097562 43 H 4.148675 2.782505 2.085171 5.088510 12.387072 11 12 13 14 15 11 C 0.000000 12 C 2.096444 0.000000 13 C 3.484143 2.538883 0.000000 14 C 4.069728 3.617791 1.517162 0.000000 15 C 4.666337 4.124707 2.684688 1.553653 0.000000 16 C 5.089422 5.075346 3.903562 2.588136 1.485647 17 C 5.823813 5.783563 5.003637 3.824020 2.459841 18 C 6.379295 5.907325 5.315344 4.364310 2.820222 19 C 5.783832 4.939002 4.490033 3.853280 2.410544 20 C 4.827358 3.858499 3.165708 2.666167 1.476770 21 C 5.490110 4.784841 2.593250 1.472383 1.572897 22 C 6.628761 6.170211 3.871772 2.616838 2.672607 23 C 8.524591 8.402634 6.073174 4.785651 4.871034 24 C 8.816744 8.371447 6.019156 4.829595 4.737329 25 C 10.217171 9.639641 7.292746 6.184303 5.987122 26 C 11.297722 10.858680 8.467277 7.326236 7.205261 27 C 12.591513 12.050298 9.670153 8.578144 8.388180 28 C 12.904860 12.155228 9.848725 8.845831 8.537773 29 C 11.981206 11.088874 8.868226 7.936179 7.548619 30 C 10.615745 9.785563 7.542639 6.565958 6.211668 31 C 14.304693 13.493531 11.209298 10.243736 9.902394 32 H 1.080504 3.140909 4.466478 4.888987 5.437996 33 H 3.155991 1.080383 2.875304 4.059413 4.428398 34 H 5.174901 5.500406 4.174673 2.766019 2.226010 35 H 7.451804 6.956154 6.332700 5.343090 3.792297 36 H 5.953092 4.871974 2.752772 2.184224 2.211631 37 H 9.298078 9.327458 7.017142 5.725666 5.842393 38 H 11.220084 10.970721 8.563746 7.375922 7.370565 39 H 13.442083 12.989026 10.583629 9.471204 9.326598 40 H 12.415027 11.371883 9.257153 8.422108 7.954918 41 H 9.943017 8.976766 6.835421 5.944348 5.506869 42 H 4.149080 2.665534 1.087068 2.177561 2.913741 43 H 3.896649 3.175903 1.093141 2.118187 3.550218 16 17 18 19 20 16 C 0.000000 17 C 1.345975 0.000000 18 C 2.416608 1.457480 0.000000 19 C 2.740411 2.356503 1.341347 0.000000 20 C 2.444054 2.739567 2.366290 1.328315 0.000000 21 C 2.633798 3.721405 4.036363 3.609558 2.651803 22 C 3.089674 4.120836 4.626469 4.561667 3.880763 23 C 4.714202 5.550071 6.279898 6.592330 6.141148 24 C 4.840219 5.566445 5.984563 6.173734 5.791152 25 C 6.109559 6.664882 6.894019 7.107833 6.868838 26 C 7.182793 7.726320 8.070736 8.393686 8.173364 27 C 8.396646 8.839422 9.051020 9.374826 9.242914 28 C 8.680171 9.026987 9.012485 9.246433 9.195748 29 C 7.827295 8.148804 7.986143 8.106252 8.067676 30 C 6.509927 6.927841 6.859838 6.954434 6.822097 31 C 10.050135 10.327429 10.230510 10.468836 10.483356 32 H 5.622851 6.283898 6.966173 6.519358 5.669986 33 H 5.549110 6.170523 6.048355 4.916260 3.884018 34 H 1.083151 2.109486 3.402626 3.823037 3.431730 35 H 3.301422 2.198120 1.088240 2.162084 3.333610 36 H 3.479337 4.380323 4.355250 3.684129 2.734948 37 H 5.531956 6.309178 7.129297 7.549079 7.143476 38 H 7.227435 7.843822 8.372970 8.759342 8.477847 39 H 9.258949 9.702879 9.987361 10.368792 10.237678 40 H 8.327839 8.563892 8.220987 8.259054 8.292493 41 H 5.960094 6.353714 6.134579 6.093934 5.961588 42 H 4.325942 5.273458 5.289309 4.269387 2.971607 43 H 4.677758 5.880345 6.294948 5.526761 4.207001 21 22 23 24 25 21 C 0.000000 22 C 1.477856 0.000000 23 C 3.891861 2.426442 0.000000 24 C 3.615333 2.217916 1.367904 0.000000 25 C 4.867364 3.588430 2.538528 1.474938 0.000000 26 C 6.099496 4.722195 3.019654 2.506487 1.401406 27 C 7.284953 5.974286 4.402550 3.777472 2.421685 28 C 7.452755 6.306732 5.205120 4.266821 2.791989 29 C 6.492700 5.519720 4.952770 3.764779 2.422019 30 C 5.131465 4.134177 3.772771 2.486450 1.401358 31 C 8.833572 7.727145 6.618392 5.704436 4.229614 32 H 6.322046 7.351529 9.078031 9.492989 10.924700 33 H 4.988035 6.439832 8.777868 8.582230 9.753224 34 H 2.967510 3.074095 4.276929 4.704773 6.060895 35 H 4.831186 5.222749 6.626737 6.242531 6.966434 36 H 1.085462 2.130077 4.488094 3.910598 4.942626 37 H 4.934509 3.485807 1.080261 2.212006 2.942589 38 H 6.293325 4.840060 2.719218 2.733675 2.162565 39 H 8.229163 6.868624 5.064311 4.653300 3.406077 40 H 6.956229 6.158509 5.896464 4.635349 3.406791 41 H 4.476835 3.737024 4.040558 2.677711 2.147653 42 H 2.745598 4.132446 6.467108 6.182586 7.322958 43 H 3.078797 4.097114 6.071512 6.103580 7.370812 26 27 28 29 30 26 C 0.000000 27 C 1.385303 0.000000 28 C 2.407551 1.400538 0.000000 29 C 2.790868 2.428616 1.399280 0.000000 30 C 2.416845 2.791266 2.407638 1.386317 0.000000 31 C 3.721124 2.455382 1.437625 2.455544 3.722149 32 H 11.943543 13.265816 13.652824 12.782656 11.406141 33 H 11.030604 12.151812 12.136426 10.996331 9.749039 34 H 6.987846 8.272163 8.727227 8.017021 6.683789 35 H 8.092322 8.957182 8.838705 7.830649 6.829263 36 H 6.261537 7.325794 7.309039 6.224161 4.934128 37 H 2.907787 4.240939 5.277966 5.308236 4.311676 38 H 1.084609 2.133115 3.386018 3.875387 3.404815 39 H 2.148765 1.084161 2.157146 3.409390 3.875399 40 H 3.875229 3.409524 2.155757 1.084387 2.150050 41 H 3.395012 3.874533 3.393658 2.147209 1.083336 42 H 8.579799 9.692823 9.717628 8.635790 7.370597 43 H 8.457378 9.669042 9.921825 9.022148 7.712924 31 32 33 34 35 31 C 0.000000 32 H 15.066936 0.000000 33 H 13.425807 4.172316 0.000000 34 H 10.126609 5.577398 6.115225 0.000000 35 H 9.972288 8.012622 7.037874 4.187361 0.000000 36 H 8.627913 6.881836 4.840122 3.980183 5.075735 37 H 6.619401 9.772972 9.757436 4.966396 7.417776 38 H 4.586392 11.791566 11.241456 6.871841 8.458995 39 H 2.673962 14.076813 13.129591 9.053597 9.877147 40 H 2.674103 13.261566 11.181236 8.636827 8.001577 41 H 4.599876 10.780993 8.869220 6.284167 6.142444 42 H 11.024427 5.198831 2.567816 4.803490 6.246488 43 H 11.280414 4.801269 3.533310 4.755983 7.293831 36 37 38 39 40 36 H 0.000000 37 H 5.561845 0.000000 38 H 6.610698 2.245855 0.000000 39 H 8.324724 4.692720 2.460017 0.000000 40 H 6.547348 6.330678 4.959716 4.302347 0.000000 41 H 4.132434 4.786195 4.296757 4.958681 2.482733 42 H 2.477302 7.475186 8.807819 10.658438 8.905050 43 H 3.229572 6.951910 8.485669 10.534349 9.464569 41 42 43 41 H 0.000000 42 H 6.558774 0.000000 43 H 7.094109 1.779669 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250410 0.0635953 0.0617383 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0634896939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.029416 -0.021253 0.014316 Rot= 0.999999 0.000491 -0.000246 -0.001367 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 965 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3017 2931. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22353009 A.U. after 12 cycles NFock= 12 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 0.000519692 -0.000484224 0.000141359 2 9 -0.000649751 -0.000372634 0.000035832 3 9 -0.000240804 -0.000755180 0.000765605 4 8 0.000810847 -0.000287930 -0.000839187 5 1 -0.000417023 0.000740592 0.000617226 6 7 0.000818196 0.000781683 -0.001588916 7 7 -0.001098041 -0.000175564 0.001947870 8 7 0.000253830 -0.001699866 -0.001784060 9 7 -0.000030689 0.000077967 0.000683397 10 7 -0.000065383 -0.000062812 0.000123513 11 6 0.000882333 0.001293001 0.001746556 12 6 -0.000926963 -0.000716266 0.000077030 13 6 -0.001145484 0.000531969 -0.000865807 14 6 0.000747535 -0.001091805 0.000357019 15 6 0.000035108 0.001952275 -0.001080251 16 6 -0.000089536 -0.000593900 -0.000070870 17 6 0.001027296 0.000998628 0.000366378 18 6 -0.000708176 -0.001396643 -0.000292477 19 6 0.000293698 0.002429382 0.000092865 20 6 0.000580551 -0.001944661 0.000132378 21 6 -0.000142065 -0.000656780 0.000724281 22 6 -0.000825047 -0.000304415 -0.000172366 23 6 -0.000255119 0.000388969 -0.000303134 24 6 0.000526578 0.000258135 -0.000147388 25 6 0.000088228 0.000388196 0.000063215 26 6 0.000088885 -0.000074275 -0.000325007 27 6 -0.000056932 0.000339098 0.000396156 28 6 -0.000000676 -0.000425898 -0.000275227 29 6 -0.000151290 0.000268866 0.000512780 30 6 -0.000047297 -0.000716218 -0.000379250 31 6 0.000073767 0.000266194 0.000009399 32 1 0.000067352 0.000137884 0.000115884 33 1 -0.000009569 -0.000034504 -0.000162188 34 1 -0.000025658 0.000127189 -0.000138136 35 1 0.000044580 0.000041681 -0.000119686 36 1 0.000020805 0.000008837 -0.000179898 37 1 0.000030779 -0.000008752 -0.000224399 38 1 0.000012292 0.000062230 0.000038086 39 1 0.000032202 0.000032884 -0.000043927 40 1 -0.000011415 -0.000094607 -0.000031567 41 1 0.000021429 0.000045541 -0.000019682 42 1 -0.000136864 0.000628065 -0.000040650 43 1 0.000057797 0.000097668 0.000137243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429382 RMS 0.000662722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826940 RMS 0.000450544 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-04 DEPred=-2.75D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2964D-01 Trust test= 5.90D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 Eigenvalues --- 0.00653 0.00951 0.01062 0.01103 0.01211 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01730 0.01739 0.01787 0.01883 0.01931 Eigenvalues --- 0.02020 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02179 0.02181 0.02182 0.02206 Eigenvalues --- 0.02211 0.02213 0.02309 0.02379 0.02420 Eigenvalues --- 0.02495 0.02521 0.02550 0.02561 0.02634 Eigenvalues --- 0.02751 0.02880 0.04511 0.04579 0.05046 Eigenvalues --- 0.05693 0.09169 0.09205 0.11268 0.12638 Eigenvalues --- 0.14711 0.15684 0.15739 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17952 0.19777 0.20482 0.21248 Eigenvalues --- 0.22002 0.22361 0.22774 0.22931 0.23219 Eigenvalues --- 0.23481 0.23822 0.23841 0.24262 0.24536 Eigenvalues --- 0.24606 0.24925 0.24979 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29566 0.30390 0.30420 Eigenvalues --- 0.31346 0.32678 0.33334 0.34087 0.34507 Eigenvalues --- 0.34835 0.34977 0.35164 0.35227 0.35320 Eigenvalues --- 0.35382 0.35428 0.35438 0.35520 0.35628 Eigenvalues --- 0.35895 0.35925 0.35945 0.36064 0.38047 Eigenvalues --- 0.39809 0.41839 0.42480 0.45327 0.45716 Eigenvalues --- 0.46445 0.46692 0.47862 0.48248 0.48987 Eigenvalues --- 0.49474 0.49701 0.52049 0.52243 0.54331 Eigenvalues --- 0.55135 0.55231 0.57176 0.58730 0.59964 Eigenvalues --- 0.62194 0.64478 1.29375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.78327064D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47265 0.52735 Iteration 1 RMS(Cart)= 0.02934915 RMS(Int)= 0.00023660 Iteration 2 RMS(Cart)= 0.00054631 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00010 0.00004 -0.00026 -0.00022 3.29635 R2 3.23949 -0.00007 0.00084 -0.00165 -0.00081 3.23868 R3 2.53322 0.00071 -0.00244 0.00519 0.00275 2.53598 R4 2.55054 -0.00067 0.00171 -0.00389 -0.00218 2.54836 R5 1.84880 -0.00086 0.00358 -0.00754 -0.00396 1.84484 R6 2.60962 -0.00052 -0.00011 -0.00057 -0.00068 2.60894 R7 2.56110 0.00020 -0.00197 0.00383 0.00186 2.56296 R8 2.49801 -0.00053 -0.00360 0.00580 0.00220 2.50021 R9 2.55473 -0.00183 -0.00056 -0.00145 -0.00202 2.55271 R10 2.49544 0.00026 0.00069 -0.00091 -0.00022 2.49522 R11 2.53501 0.00001 0.00241 -0.00431 -0.00189 2.53312 R12 2.74904 -0.00033 -0.00142 0.00189 0.00048 2.74951 R13 2.45703 0.00033 -0.00106 0.00224 0.00118 2.45821 R14 2.60523 -0.00064 -0.00183 0.00231 0.00048 2.60571 R15 2.18831 0.00010 -0.00060 0.00112 0.00052 2.18883 R16 2.04186 -0.00019 0.00008 -0.00052 -0.00044 2.04142 R17 2.04163 -0.00008 0.00031 -0.00070 -0.00039 2.04124 R18 2.86702 -0.00089 -0.00049 -0.00119 -0.00169 2.86533 R19 2.05426 0.00050 0.00103 -0.00080 0.00023 2.05449 R20 2.06574 0.00002 0.00135 -0.00234 -0.00100 2.06474 R21 2.93598 -0.00042 -0.00342 0.00523 0.00180 2.93778 R22 2.78240 0.00039 0.00183 -0.00289 -0.00106 2.78134 R23 2.80747 -0.00023 0.00145 -0.00325 -0.00180 2.80567 R24 2.79069 -0.00160 0.00107 -0.00542 -0.00434 2.78635 R25 2.97234 0.00045 -0.00069 0.00275 0.00207 2.97441 R26 2.54352 -0.00010 -0.00007 0.00003 -0.00004 2.54348 R27 2.04686 -0.00013 0.00007 -0.00038 -0.00032 2.04654 R28 2.75424 -0.00028 0.00127 -0.00254 -0.00128 2.75295 R29 2.53478 0.00098 -0.00207 0.00500 0.00293 2.53771 R30 2.05648 -0.00005 0.00028 -0.00060 -0.00031 2.05616 R31 2.51015 0.00116 -0.00217 0.00519 0.00302 2.51317 R32 2.79274 0.00007 -0.00020 0.00050 0.00029 2.79304 R33 2.05123 -0.00005 0.00071 -0.00135 -0.00064 2.05058 R34 2.58496 0.00019 -0.00007 0.00036 0.00029 2.58525 R35 2.04140 -0.00011 0.00016 -0.00050 -0.00034 2.04106 R36 2.78723 0.00009 -0.00040 0.00089 0.00048 2.78771 R37 2.64827 -0.00002 -0.00117 0.00203 0.00086 2.64914 R38 2.64818 -0.00045 -0.00138 0.00173 0.00035 2.64854 R39 2.61784 0.00037 0.00045 -0.00025 0.00020 2.61804 R40 2.04961 -0.00007 0.00075 -0.00148 -0.00073 2.04889 R41 2.64663 -0.00027 -0.00101 0.00136 0.00035 2.64699 R42 2.04877 -0.00006 0.00043 -0.00089 -0.00046 2.04831 R43 2.64426 -0.00016 -0.00055 0.00073 0.00018 2.64444 R44 2.71672 0.00020 0.00129 -0.00193 -0.00064 2.71608 R45 2.61976 0.00042 0.00067 -0.00056 0.00011 2.61987 R46 2.04919 -0.00010 0.00040 -0.00090 -0.00050 2.04869 R47 2.04721 0.00005 0.00062 -0.00100 -0.00038 2.04683 A1 1.55504 -0.00040 -0.00263 0.00354 0.00090 1.55594 A2 1.87417 -0.00074 -0.00274 0.00156 -0.00118 1.87299 A3 1.79910 -0.00172 -0.00340 0.00122 -0.00217 1.79692 A4 1.79819 -0.00148 -0.00314 0.00094 -0.00220 1.79598 A5 1.91029 0.00100 -0.00101 0.00427 0.00326 1.91354 A6 2.09679 -0.00129 -0.00173 -0.00045 -0.00218 2.09461 A7 2.27610 0.00029 0.00273 -0.00382 -0.00110 2.27500 A8 1.95027 -0.00017 0.00013 -0.00075 -0.00062 1.94965 A9 1.99441 0.00171 0.00470 -0.00276 0.00194 1.99635 A10 2.16189 -0.00089 -0.00324 0.00283 -0.00041 2.16148 A11 2.12689 -0.00083 -0.00146 -0.00007 -0.00153 2.12536 A12 1.92277 0.00048 0.00285 -0.00366 -0.00081 1.92196 A13 2.21860 -0.00039 -0.00309 0.00411 0.00101 2.21961 A14 2.14179 -0.00009 0.00020 -0.00036 -0.00017 2.14162 A15 1.92724 -0.00076 0.00111 -0.00472 -0.00362 1.92363 A16 1.88720 0.00056 -0.00060 0.00504 0.00445 1.89165 A17 1.90284 -0.00006 -0.00132 -0.00039 -0.00172 1.90112 A18 1.96218 0.00014 -0.00187 0.00481 0.00294 1.96512 A19 1.87388 0.00013 0.00051 -0.00219 -0.00169 1.87219 A20 1.90989 -0.00002 0.00219 -0.00276 -0.00057 1.90932 A21 1.97975 -0.00003 -0.00266 0.00439 0.00167 1.98142 A22 2.00573 0.00092 0.00580 -0.00749 -0.00171 2.00402 A23 2.00009 0.00009 -0.00083 0.00212 0.00127 2.00136 A24 2.12774 -0.00125 -0.00356 -0.00341 -0.00698 2.12076 A25 2.09994 0.00021 0.00287 0.00187 0.00473 2.10467 A26 2.03759 0.00033 0.00095 -0.00026 0.00070 2.03828 A27 2.15054 -0.00083 -0.00393 0.00236 -0.00157 2.14897 A28 1.94047 0.00046 0.00088 -0.00004 0.00085 1.94132 A29 2.07449 0.00002 0.00234 -0.00104 0.00131 2.07579 A30 2.10797 -0.00038 -0.00166 0.00052 -0.00114 2.10683 A31 2.10377 -0.00050 -0.00068 -0.00052 -0.00121 2.10256 A32 2.08209 0.00034 0.00108 -0.00064 0.00044 2.08253 A33 2.09724 0.00016 -0.00041 0.00120 0.00079 2.09803 A34 2.11373 -0.00042 0.00019 -0.00181 -0.00161 2.11211 A35 2.07535 -0.00002 -0.00007 -0.00015 -0.00022 2.07513 A36 2.07751 0.00045 -0.00056 0.00269 0.00211 2.07963 A37 2.00071 0.00041 -0.00013 0.00233 0.00220 2.00291 A38 2.07166 -0.00015 -0.00075 0.00027 -0.00046 2.07120 A39 2.18863 -0.00027 -0.00098 0.00017 -0.00079 2.18784 A40 2.17885 -0.00154 0.00253 -0.00827 -0.00575 2.17310 A41 2.06807 -0.00145 -0.00192 -0.00040 -0.00233 2.06574 A42 2.13663 0.00062 0.00332 -0.00368 -0.00037 2.13626 A43 2.06631 0.00087 -0.00188 0.00605 0.00416 2.07048 A44 2.18158 0.00064 0.00024 0.00078 0.00102 2.18260 A45 2.03277 -0.00056 0.00220 -0.00400 -0.00180 2.03097 A46 2.13468 0.00096 0.00380 -0.00557 -0.00176 2.13291 A47 1.94214 -0.00087 -0.00149 0.00022 -0.00127 1.94087 A48 1.94574 -0.00001 -0.00233 0.00422 0.00189 1.94763 A49 1.99124 0.00033 0.00186 -0.00231 -0.00045 1.99079 A50 2.19260 0.00011 -0.00004 0.00034 0.00030 2.19290 A51 2.09931 -0.00044 -0.00184 0.00194 0.00011 2.09942 A52 1.93091 0.00033 0.00210 -0.00280 -0.00070 1.93021 A53 2.10297 -0.00036 -0.00006 -0.00121 -0.00127 2.10170 A54 2.24928 0.00003 -0.00204 0.00403 0.00199 2.25127 A55 1.99729 -0.00009 -0.00153 0.00229 0.00076 1.99805 A56 2.07887 -0.00012 -0.00101 0.00149 0.00049 2.07936 A57 2.20702 0.00022 0.00252 -0.00379 -0.00127 2.20575 A58 2.11579 0.00018 0.00220 -0.00337 -0.00117 2.11462 A59 2.08778 -0.00009 -0.00093 0.00141 0.00047 2.08825 A60 2.07962 -0.00009 -0.00127 0.00197 0.00070 2.08032 A61 2.10639 0.00004 0.00084 -0.00137 -0.00053 2.10585 A62 2.10063 0.00001 -0.00154 0.00278 0.00124 2.10187 A63 2.07613 -0.00004 0.00069 -0.00140 -0.00071 2.07543 A64 2.08714 -0.00000 0.00145 -0.00255 -0.00110 2.08603 A65 2.10242 0.00000 0.00136 -0.00241 -0.00105 2.10137 A66 2.09362 0.00000 -0.00281 0.00496 0.00216 2.09577 A67 2.09998 -0.00002 -0.00315 0.00553 0.00238 2.10236 A68 2.09072 0.00010 0.00124 -0.00192 -0.00068 2.09004 A69 2.09247 -0.00008 0.00191 -0.00361 -0.00170 2.09078 A70 2.08757 -0.00003 0.00232 -0.00421 -0.00189 2.08568 A71 2.09289 0.00003 -0.00291 0.00527 0.00236 2.09525 A72 2.10273 -0.00000 0.00059 -0.00107 -0.00048 2.10225 A73 2.10566 0.00010 -0.00019 0.00063 0.00044 2.10610 A74 2.07806 -0.00003 -0.00233 0.00409 0.00175 2.07982 A75 2.09947 -0.00008 0.00252 -0.00472 -0.00220 2.09727 A76 3.14444 -0.00024 -0.00207 -0.00718 -0.00925 3.13518 A77 3.14159 -0.00000 0.00003 -0.00010 -0.00006 3.14153 D1 0.00365 0.00032 0.00469 0.00419 0.00888 0.01254 D2 3.13687 0.00018 0.00298 0.00096 0.00395 3.14082 D3 -0.00561 -0.00030 -0.00453 -0.00388 -0.00841 -0.01402 D4 3.12986 -0.00012 -0.00300 0.00003 -0.00299 3.12686 D5 -0.87372 0.00021 0.00345 -0.00667 -0.00322 -0.87694 D6 1.68811 -0.00078 0.00148 -0.01762 -0.01615 1.67196 D7 2.90559 -0.00023 0.00318 -0.01872 -0.01554 2.89006 D8 -0.00709 -0.00000 -0.00055 0.00131 0.00075 -0.00634 D9 3.13633 -0.00008 -0.00135 -0.00051 -0.00186 3.13447 D10 0.00271 0.00017 0.00296 0.00003 0.00299 0.00569 D11 -3.13087 -0.00004 0.00627 -0.01201 -0.00573 -3.13660 D12 -0.00616 0.00027 0.00377 0.00193 0.00571 -0.00044 D13 3.13137 0.00015 0.00198 0.00034 0.00233 3.13370 D14 0.00830 -0.00016 -0.00199 -0.00204 -0.00402 0.00428 D15 -3.13508 -0.00008 -0.00121 -0.00026 -0.00147 -3.13655 D16 0.00219 -0.00028 -0.00443 -0.00128 -0.00570 -0.00351 D17 3.13619 -0.00009 -0.00760 0.01016 0.00256 3.13875 D18 -3.13479 -0.00015 -0.00237 0.00051 -0.00185 -3.13664 D19 -0.00079 0.00005 -0.00554 0.01195 0.00641 0.00563 D20 -0.86192 0.00032 -0.00612 0.02440 0.01828 -0.84364 D21 -3.01535 0.00025 -0.00410 0.01810 0.01400 -3.00136 D22 1.19281 -0.00001 -0.00563 0.01874 0.01310 1.20592 D23 2.27464 0.00018 -0.00835 0.02246 0.01410 2.28874 D24 0.12121 0.00011 -0.00634 0.01615 0.00982 0.13103 D25 -1.95381 -0.00015 -0.00787 0.01679 0.00893 -1.94489 D26 -0.00060 -0.00024 -0.00345 -0.00324 -0.00668 -0.00727 D27 -3.13431 -0.00012 -0.00185 -0.00019 -0.00203 -3.13634 D28 -0.00394 0.00000 -0.00019 0.00013 -0.00006 -0.00400 D29 -3.14099 0.00009 0.00164 0.00133 0.00297 -3.13802 D30 1.21123 -0.00079 -0.01292 -0.03047 -0.04340 1.16783 D31 -1.30515 -0.00057 -0.01432 -0.01742 -0.03175 -1.33689 D32 -2.60820 -0.00038 -0.01429 -0.01748 -0.03175 -2.63995 D33 -2.96267 -0.00051 -0.01418 -0.02408 -0.03826 -3.00093 D34 0.80414 -0.00029 -0.01558 -0.01103 -0.02661 0.77753 D35 -0.49890 -0.00010 -0.01555 -0.01108 -0.02662 -0.52552 D36 -0.86124 -0.00036 -0.01226 -0.02605 -0.03832 -0.89956 D37 2.90557 -0.00014 -0.01366 -0.01300 -0.02667 2.87890 D38 1.60252 0.00005 -0.01363 -0.01305 -0.02667 1.57585 D39 -0.03876 -0.00009 -0.00612 0.00764 0.00150 -0.03726 D40 -2.55985 -0.00021 -0.00279 0.00399 0.00118 -2.55867 D41 2.46913 -0.00064 -0.00755 -0.00169 -0.00922 2.45990 D42 -0.05197 -0.00076 -0.00421 -0.00534 -0.00954 -0.06151 D43 0.07985 -0.00028 -0.00329 0.00330 0.00001 0.07986 D44 2.66279 -0.00018 -0.00370 0.00653 0.00283 2.66562 D45 -2.37656 -0.00066 -0.00127 -0.01066 -0.01193 -2.38848 D46 0.20638 -0.00055 -0.00168 -0.00742 -0.00910 0.19728 D47 -2.90161 0.00032 0.00391 -0.00110 0.00281 -2.89881 D48 0.25470 0.00025 0.00461 -0.00413 0.00048 0.25518 D49 -0.30884 -0.00002 -0.00074 0.00298 0.00225 -0.30659 D50 2.84748 -0.00008 -0.00004 -0.00005 -0.00008 2.84740 D51 2.25951 0.00002 0.00117 0.00230 0.00347 2.26298 D52 -0.86735 -0.00004 0.00187 -0.00073 0.00114 -0.86622 D53 0.11551 -0.00007 -0.00076 -0.00898 -0.00974 0.10577 D54 3.09423 0.00021 -0.00353 0.00379 0.00026 3.09449 D55 -2.43549 -0.00018 0.00227 -0.01233 -0.01005 -2.44554 D56 0.54323 0.00010 -0.00050 0.00045 -0.00005 0.54318 D57 1.29191 -0.00038 -0.00118 -0.01105 -0.01223 1.27968 D58 -2.01256 -0.00009 -0.00396 0.00173 -0.00223 -2.01479 D59 -0.18922 0.00013 0.00207 -0.00434 -0.00227 -0.19148 D60 -2.55128 0.00013 0.00339 -0.00508 -0.00169 -2.55298 D61 2.32302 0.00047 0.00518 -0.00534 -0.00016 2.32286 D62 -0.03904 0.00047 0.00649 -0.00608 0.00041 -0.03863 D63 3.13407 0.00005 0.00365 -0.00473 -0.00109 3.13298 D64 -0.20440 0.00012 0.00105 -0.00050 0.00055 -0.20386 D65 -0.02238 0.00012 0.00296 -0.00169 0.00126 -0.02112 D66 2.92234 0.00019 0.00036 0.00253 0.00289 2.92523 D67 -2.81332 -0.00015 -0.00291 -0.00001 -0.00293 -2.81625 D68 0.54082 -0.00006 0.00566 -0.01306 -0.00740 0.53342 D69 0.52078 -0.00017 -0.00041 -0.00394 -0.00436 0.51641 D70 -2.40826 -0.00008 0.00816 -0.01700 -0.00884 -2.41710 D71 -0.28787 0.00017 -0.00080 0.00722 0.00642 -0.28146 D72 2.62471 0.00010 -0.00999 0.02132 0.01132 2.63603 D73 2.71704 0.00008 -0.00215 0.00847 0.00634 2.72338 D74 -0.25491 -0.00001 0.00130 -0.00521 -0.00391 -0.25882 D75 -0.15650 0.00001 0.00081 0.00897 0.00979 -0.14671 D76 2.97624 -0.00012 -0.00097 0.00553 0.00457 2.98080 D77 1.15949 0.00040 0.00099 0.00889 0.00988 1.16938 D78 -1.99095 0.00027 -0.00079 0.00545 0.00466 -1.98629 D79 -2.76302 0.00008 0.00001 0.00807 0.00808 -2.75494 D80 0.36972 -0.00006 -0.00177 0.00463 0.00286 0.37258 D81 0.00663 0.00023 0.00372 0.00301 0.00672 0.01336 D82 -3.13990 0.00014 0.00171 0.00173 0.00344 -3.13646 D83 -3.12818 0.00004 0.00202 -0.00129 0.00073 -3.12745 D84 0.00848 -0.00006 0.00001 -0.00257 -0.00256 0.00591 D85 -3.01364 -0.00006 -0.00069 -0.00158 -0.00227 -3.01591 D86 0.12859 -0.00005 -0.00062 -0.00137 -0.00198 0.12661 D87 0.13309 0.00004 0.00140 -0.00025 0.00115 0.13425 D88 -3.00785 0.00005 0.00148 -0.00003 0.00144 -3.00641 D89 -3.13380 0.00001 -0.00029 0.00083 0.00054 -3.13326 D90 0.01676 0.00001 0.00050 -0.00051 -0.00001 0.01675 D91 0.00715 -0.00000 -0.00037 0.00062 0.00025 0.00740 D92 -3.12548 0.00000 0.00043 -0.00073 -0.00030 -3.12578 D93 3.13547 -0.00001 0.00004 -0.00056 -0.00052 3.13496 D94 -0.00500 -0.00001 -0.00003 -0.00019 -0.00022 -0.00521 D95 -0.00549 -0.00001 0.00012 -0.00035 -0.00023 -0.00572 D96 3.13723 0.00000 0.00004 0.00003 0.00007 3.13730 D97 -0.00378 0.00000 0.00020 -0.00027 -0.00006 -0.00384 D98 -3.14096 0.00000 0.00060 -0.00099 -0.00039 -3.14135 D99 3.12898 0.00000 -0.00060 0.00108 0.00048 3.12946 D100 -0.00820 0.00000 -0.00020 0.00036 0.00016 -0.00805 D101 -0.00133 0.00000 0.00022 -0.00036 -0.00014 -0.00147 D102 -3.14018 -0.00000 -0.00001 -0.00012 -0.00013 -3.14031 D103 3.13588 0.00000 -0.00017 0.00034 0.00018 3.13605 D104 -0.00297 -0.00000 -0.00040 0.00058 0.00018 -0.00279 D105 0.00296 -0.00001 -0.00047 0.00062 0.00016 0.00312 D106 -3.14015 -0.00000 -0.00025 0.00042 0.00017 -3.13997 D107 -3.14137 -0.00000 -0.00024 0.00039 0.00015 -3.14122 D108 -0.00130 0.00000 -0.00002 0.00019 0.00017 -0.00113 D109 0.00049 0.00001 0.00030 -0.00027 0.00003 0.00052 D110 3.14094 0.00000 0.00037 -0.00064 -0.00027 3.14068 D111 -3.13958 0.00000 0.00008 -0.00007 0.00001 -3.13957 D112 0.00088 -0.00001 0.00015 -0.00044 -0.00028 0.00059 Item Value Threshold Converged? Maximum Force 0.001827 0.000002 NO RMS Force 0.000451 0.000001 NO Maximum Displacement 0.173787 0.000006 NO RMS Displacement 0.029223 0.000004 NO Predicted change in Energy=-1.410671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584080 5.349029 7.259703 2 9 0 -1.133219 7.957491 3.829663 3 9 0 3.857586 9.641996 3.817179 4 8 0 3.102065 5.657394 4.892385 5 1 0 3.274341 5.408222 3.964327 6 7 0 5.306604 7.353042 0.957625 7 7 0 4.416996 5.986353 2.507548 8 7 0 4.974424 7.066668 3.096579 9 7 0 2.040120 7.563899 8.472866 10 7 0 -0.339304 9.344247 15.488259 11 6 0 4.637983 6.203508 1.223999 12 6 0 5.496919 7.870974 2.160120 13 6 0 4.930668 7.210157 4.543805 14 6 0 3.524025 6.962118 5.052630 15 6 0 2.406126 8.032334 4.905190 16 6 0 1.047700 7.538530 4.565841 17 6 0 0.095318 8.393224 4.148643 18 6 0 0.322908 9.826507 4.275810 19 6 0 1.610868 10.199942 4.204534 20 6 0 2.643678 9.373015 4.339310 21 6 0 3.045977 7.615818 6.281618 22 6 0 2.263034 6.953505 7.345976 23 6 0 0.956375 5.557314 8.840787 24 6 0 1.300709 6.784669 9.337386 25 6 0 0.949041 7.321133 10.665818 26 6 0 0.330475 6.516193 11.632600 27 6 0 -0.004175 7.033473 12.873483 28 6 0 0.283994 8.373253 13.163274 29 6 0 0.906884 9.186984 12.210330 30 6 0 1.235245 8.658699 10.971327 31 6 0 -0.059599 8.914581 14.449626 32 1 0 4.305161 5.511250 0.464396 33 1 0 5.993978 8.799609 2.399599 34 1 0 0.826023 6.483440 4.668305 35 1 0 -0.498166 10.457915 4.609074 36 1 0 3.670605 8.408684 6.679985 37 1 0 0.376925 4.773911 9.306719 38 1 0 0.113242 5.474868 11.422847 39 1 0 -0.482144 6.407277 13.617996 40 1 0 1.128226 10.222635 12.442179 41 1 0 1.716823 9.279105 10.225431 42 1 0 5.299620 8.199815 4.801550 43 1 0 5.576858 6.453219 4.994679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.094405 0.000000 3 F 5.953937 5.267432 0.000000 4 O 2.829057 4.935327 4.195704 0.000000 5 H 3.704051 5.093475 4.276291 0.976247 0.000000 6 N 7.588771 7.077095 3.939037 4.818459 4.117362 7 N 5.569073 6.036411 3.923238 2.743120 1.939613 8 N 5.637049 6.215648 2.898086 2.952406 2.528579 9 N 2.566201 5.637759 5.412679 4.193129 5.147540 10 N 9.347209 11.767593 12.406315 11.734925 12.702431 11 C 6.818077 6.570595 4.376848 4.014267 3.162498 12 C 6.904799 6.837660 2.927418 4.254472 3.776263 13 C 4.694630 6.151360 2.755600 2.424123 2.515190 14 C 3.352105 4.916944 2.969739 1.380592 1.913463 15 C 3.663280 3.699908 2.425183 2.474841 2.919758 16 C 3.512622 2.339635 3.588944 2.804589 3.139739 17 C 4.600243 1.341981 3.977934 4.132608 4.364676 18 C 5.526480 2.410927 3.569081 5.048305 5.322520 19 C 5.732899 3.563583 2.347146 4.830275 5.077935 20 C 5.083690 4.065513 1.348534 3.784422 4.032112 21 C 2.869168 4.857417 3.292046 2.401779 3.208656 22 C 1.744352 4.990689 4.714127 2.898964 3.853076 23 C 1.713833 5.936213 7.094949 4.494873 5.401395 24 C 2.541285 6.134699 6.721207 4.926832 5.887240 25 C 3.986740 7.174522 7.794222 6.382482 7.346853 26 C 4.696385 8.068802 9.126443 7.338239 8.288327 27 C 6.072432 9.160743 10.185000 8.674114 9.631364 28 C 6.759312 9.449742 10.086117 9.150138 10.117026 29 C 6.300571 8.712591 8.908348 8.416005 9.374458 30 C 4.985153 7.556763 7.682798 7.031813 7.988840 31 C 8.192059 10.716916 11.354400 10.580465 11.547779 32 H 7.321666 6.847269 5.338964 4.590848 3.650030 33 H 7.414466 7.317867 2.698762 4.944761 4.620206 34 H 2.928631 2.591288 4.459962 2.431652 2.765129 35 H 6.120646 2.694975 4.501711 6.007240 6.336159 36 H 3.748486 5.603983 3.122768 3.329917 4.066275 37 H 2.445049 6.512592 8.120856 5.262441 6.110527 38 H 4.417122 8.085389 9.446229 7.184241 8.101020 39 H 6.768830 9.931692 11.196101 9.462831 10.406855 40 H 7.128667 9.188059 9.065163 9.040844 9.982904 41 H 4.925308 7.125675 6.766111 6.593715 7.524030 42 H 5.289114 6.510353 2.264583 3.361756 3.549040 43 H 4.721424 6.974613 3.809291 2.601615 2.730426 6 7 8 9 10 6 N 0.000000 7 N 2.249778 0.000000 8 N 2.183455 1.350838 0.000000 9 N 8.197147 6.612353 6.145066 0.000000 10 N 15.715613 14.226620 13.673946 7.618861 0.000000 11 C 1.356258 1.320413 2.089209 7.819567 15.430708 12 C 1.323053 2.199712 1.340471 7.203784 14.624340 13 C 3.608661 2.430617 1.454980 4.890595 12.333208 14 C 4.483244 2.868268 2.437360 3.776523 11.379903 15 C 4.945450 3.738760 3.286296 3.616864 11.011805 16 C 5.584970 4.242403 4.219069 4.031177 11.157223 17 C 6.198554 5.211826 5.164520 4.813413 11.387723 18 C 6.478087 5.885159 5.535693 5.067888 11.242335 19 C 5.683813 5.339331 4.728476 5.035041 11.482937 20 C 4.754709 4.239043 3.506564 4.552303 11.541147 21 C 5.790025 4.333412 3.763635 2.411641 9.960413 22 C 7.087594 5.383802 5.042006 1.300827 8.876068 23 C 9.181143 7.229792 7.170691 2.310034 7.759415 24 C 9.305409 7.549520 7.247302 1.378885 6.861073 25 C 10.641353 8.964693 8.576821 2.461388 5.385978 26 C 11.807509 10.012341 9.733085 3.742258 4.828312 27 C 13.049681 11.317943 10.971573 4.881181 3.505573 28 C 13.238025 11.675765 11.182381 5.073358 2.595551 29 C 12.220649 10.803190 10.202994 4.229334 3.510347 30 C 10.888294 9.428708 8.861585 2.844067 4.832376 31 C 14.603720 13.085398 12.555789 6.477254 1.158278 32 H 2.153685 2.100643 3.129796 8.572011 16.185777 33 H 2.155071 3.226908 2.127994 7.351499 14.550605 34 H 5.882258 4.220314 4.474339 4.137162 11.252272 35 H 7.527860 6.969225 6.613429 5.454092 10.937192 36 H 6.044524 4.882009 4.042493 2.566430 9.723186 37 H 10.032997 8.001308 8.059751 3.353441 7.720906 38 H 11.832980 9.912945 9.771984 4.096254 5.630672 39 H 13.953103 12.149930 11.870516 5.845678 3.484836 40 H 12.553422 11.289774 10.587427 4.863731 3.493395 41 H 10.123660 8.814696 8.144162 2.473446 5.650598 42 H 3.936094 3.307701 2.072849 4.950484 12.137254 43 H 4.144940 2.783714 2.083754 5.083297 12.388472 11 12 13 14 15 11 C 0.000000 12 C 2.096315 0.000000 13 C 3.481396 2.537572 0.000000 14 C 4.058917 3.617312 1.516269 0.000000 15 C 4.677281 4.136961 2.679531 1.554606 0.000000 16 C 5.083338 5.068881 3.896890 2.588706 1.484695 17 C 5.829597 5.779642 4.993637 3.823780 2.458137 18 C 6.407772 5.922048 5.305522 4.365241 2.820456 19 C 5.832538 4.970424 4.480513 3.855249 2.412857 20 C 4.871159 3.891784 3.154377 2.663880 1.474474 21 C 5.487132 4.801975 2.595499 1.471824 1.573992 22 C 6.609197 6.180038 3.877410 2.617176 2.672412 23 C 8.484531 8.402433 6.082019 4.787111 4.869952 24 C 8.792167 8.384592 6.027940 4.830502 4.735291 25 C 10.198301 9.660870 7.303747 6.186058 5.984459 26 C 11.269045 10.874532 8.479055 7.327593 7.201740 27 C 12.567774 12.072265 9.683358 8.580153 8.384567 28 C 12.892296 12.185904 9.861015 8.847126 8.533207 29 C 11.980054 11.126860 8.881120 7.939277 7.546258 30 C 10.612115 9.819355 7.554301 6.568704 6.209776 31 C 14.294558 13.527600 11.221992 10.244901 9.897193 32 H 1.080272 3.140711 4.463084 4.875150 5.448197 33 H 3.156026 1.080177 2.873083 4.063941 4.442902 34 H 5.145157 5.480284 4.170339 2.766957 2.225289 35 H 7.479221 6.973571 6.326487 5.347464 3.795529 36 H 5.963757 4.904460 2.754540 2.182274 2.211435 37 H 9.248283 9.320945 7.025470 5.726235 5.840244 38 H 11.181266 10.978315 8.575549 7.377331 7.367347 39 H 13.411502 13.006710 10.596419 9.472208 9.321797 40 H 12.422534 11.416502 9.269191 8.424741 7.952148 41 H 9.950792 9.017827 6.847644 5.949141 5.507681 42 H 4.149925 2.669122 1.087189 2.178915 2.900190 43 H 3.893825 3.170354 1.092613 2.115764 3.543325 16 17 18 19 20 16 C 0.000000 17 C 1.345953 0.000000 18 C 2.417495 1.456801 0.000000 19 C 2.744233 2.358865 1.342898 0.000000 20 C 2.442088 2.736875 2.365516 1.329915 0.000000 21 C 2.634953 3.722947 4.040485 3.612688 2.649932 22 C 3.090056 4.122466 4.630783 4.564355 3.878009 23 C 4.712614 5.549777 6.282222 6.593725 6.137578 24 C 4.837351 5.564483 5.985685 6.173043 5.786524 25 C 6.104648 6.659715 6.892108 7.104488 6.863433 26 C 7.176258 7.719337 8.067255 8.389612 8.167277 27 C 8.389186 8.830722 9.045883 9.369395 9.236703 28 C 8.671555 9.016627 9.005580 9.238853 9.188578 29 C 7.821473 8.141222 7.981643 8.100275 8.062506 30 C 6.505398 6.922350 6.857556 6.950253 6.817446 31 C 10.040360 10.315331 10.221763 10.459662 10.475512 32 H 5.616295 6.293030 7.000476 6.575080 5.717404 33 H 5.545141 6.165914 6.061000 4.942710 3.913538 34 H 1.082984 2.109800 3.403421 3.826677 3.429541 35 H 3.303692 2.197082 1.088073 2.162921 3.334812 36 H 3.479426 4.380709 4.358596 3.684967 2.731898 37 H 5.528923 6.307494 7.130336 7.549618 7.138983 38 H 7.221527 7.837804 8.370236 8.756326 8.472021 39 H 9.249955 9.692579 9.980765 10.362349 10.230365 40 H 8.321515 8.555489 8.215536 8.251803 8.287034 41 H 5.958883 6.351490 6.135197 6.091829 5.959387 42 H 4.309487 5.248663 5.262148 4.238377 2.940083 43 H 4.677079 5.875941 6.284890 5.512835 4.190257 21 22 23 24 25 21 C 0.000000 22 C 1.478011 0.000000 23 C 3.892715 2.427173 0.000000 24 C 3.615866 2.218172 1.368056 0.000000 25 C 4.868798 3.589301 2.538080 1.475194 0.000000 26 C 6.100503 4.722411 3.017519 2.506280 1.401863 27 C 7.286648 5.974944 4.400493 3.777381 2.421808 28 C 7.453821 6.306602 5.202451 4.265527 2.790435 29 C 6.495684 5.521730 4.952855 3.765637 2.422538 30 C 5.134172 4.136085 3.773004 2.487174 1.401545 31 C 8.834463 7.726725 6.615324 5.702802 4.227721 32 H 6.313068 7.321648 9.021110 9.454009 10.890741 33 H 5.016188 6.464881 8.796524 8.615082 9.796308 34 H 2.968713 3.075042 4.276016 4.702806 6.056982 35 H 4.841061 5.234095 6.636188 6.251850 6.972659 36 H 1.085123 2.131278 4.490704 3.913517 4.947378 37 H 4.934726 3.486051 1.080081 2.213022 2.943265 38 H 6.294191 4.840335 2.717481 2.734009 2.163411 39 H 8.229863 6.868231 5.060978 4.652377 3.405698 40 H 6.958863 6.160055 5.896166 4.635633 3.406798 41 H 4.481834 3.741393 4.043173 2.680295 2.148740 42 H 2.758724 4.153101 6.493229 6.210293 7.354540 43 H 3.068095 4.093936 6.078162 6.103639 7.371010 26 27 28 29 30 26 C 0.000000 27 C 1.385409 0.000000 28 C 2.407030 1.400725 0.000000 29 C 2.792694 2.430516 1.399375 0.000000 30 C 2.417896 2.792081 2.406447 1.386374 0.000000 31 C 3.720222 2.454764 1.437287 2.454127 3.720304 32 H 11.896925 13.223955 13.624329 12.768174 11.389751 33 H 11.069669 12.198332 12.191898 11.057984 9.805096 34 H 6.981981 8.265392 8.719500 8.012355 6.680367 35 H 8.096527 8.959425 8.839227 7.833807 6.835215 36 H 6.266290 7.331755 7.314604 6.231262 4.940557 37 H 2.906446 4.239417 5.276070 5.309145 4.312680 38 H 1.084225 2.132459 3.385096 3.876828 3.405809 39 H 2.148024 1.083917 2.158426 3.411406 3.875975 40 H 3.876794 3.411613 2.157062 1.084122 2.149594 41 H 3.396434 3.875161 3.391826 2.145766 1.083135 42 H 8.613375 9.728653 9.752180 8.669524 7.402423 43 H 8.461117 9.672651 9.921032 9.019298 7.709349 31 32 33 34 35 31 C 0.000000 32 H 15.040626 0.000000 33 H 13.485628 4.172580 0.000000 34 H 10.117757 5.542779 6.100772 0.000000 35 H 9.970491 8.044862 7.055473 4.189683 0.000000 36 H 8.633521 6.887040 4.885958 3.980586 5.085930 37 H 6.617037 9.703680 9.770662 4.963776 7.425737 38 H 4.585072 11.732909 11.271910 6.866521 8.463574 39 H 2.675205 14.026345 13.172541 9.045113 9.877682 40 H 2.674280 13.257351 11.249620 8.631687 8.003627 41 H 4.596996 10.778406 8.931272 6.284180 6.151361 42 H 11.059724 5.198869 2.571236 4.793409 6.224982 43 H 11.279360 4.798748 3.523348 4.762128 7.286440 36 37 38 39 40 36 H 0.000000 37 H 5.564139 0.000000 38 H 6.614896 2.244742 0.000000 39 H 8.329883 4.689668 2.458160 0.000000 40 H 6.554159 6.331205 4.960899 4.304973 0.000000 41 H 4.140663 4.789168 4.298545 4.959067 2.480054 42 H 2.495162 7.501086 8.841121 10.694471 8.937088 43 H 3.209034 6.960824 8.492915 10.539222 9.458546 41 42 43 41 H 0.000000 42 H 6.589369 0.000000 43 H 7.088460 1.778976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254463 0.0636613 0.0616887 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0195977229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.007422 0.012233 -0.007430 Rot= 1.000000 -0.000335 0.000221 0.000561 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3329 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2870 1861. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22355857 A.U. after 11 cycles NFock= 11 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 -0.000035764 -0.000197642 -0.000714430 2 9 0.000216485 0.000018654 0.000240206 3 9 0.000347558 -0.000150485 -0.000453542 4 8 -0.000099619 0.000890954 0.003260403 5 1 0.000561661 -0.000520209 -0.001746370 6 7 0.000050374 -0.000147146 -0.000285760 7 7 0.000436356 0.000284667 -0.000417065 8 7 -0.000572061 0.000015775 0.000852126 9 7 -0.000447147 -0.000263485 0.000186627 10 7 0.000230608 0.000033577 -0.000560270 11 6 0.000805978 0.001895069 0.000175837 12 6 -0.000506561 -0.001407584 -0.001059593 13 6 -0.000160871 -0.000700653 0.000365470 14 6 -0.000737780 -0.001089201 -0.000265171 15 6 -0.000585123 0.001533738 -0.000682892 16 6 0.000012372 -0.000461019 0.000048374 17 6 -0.000111516 0.000660540 -0.000048652 18 6 0.000159758 -0.001436623 -0.000412765 19 6 0.000102457 0.001707887 -0.000015066 20 6 -0.000416042 -0.000985043 0.000624060 21 6 0.000303883 -0.000681484 0.000322242 22 6 -0.000209320 -0.000470813 0.000648986 23 6 0.000632033 0.000396584 -0.000240328 24 6 0.000179291 0.000593514 -0.000097041 25 6 0.000057798 0.000244360 0.000009320 26 6 0.000247171 0.000613691 -0.000258834 27 6 0.000214217 0.000570324 -0.000182394 28 6 0.000095837 0.000170310 -0.000017015 29 6 -0.000280006 -0.000691167 0.000153869 30 6 -0.000081082 -0.000719309 -0.000298681 31 6 -0.000498958 -0.000129128 0.001157350 32 1 0.000048578 0.000093719 -0.000108408 33 1 -0.000060326 0.000195338 -0.000161101 34 1 -0.000107042 0.000037758 0.000010146 35 1 -0.000012894 0.000104192 0.000024930 36 1 -0.000006172 0.000301005 0.000064155 37 1 -0.000002999 -0.000022655 -0.000027539 38 1 0.000034665 -0.000161567 -0.000124709 39 1 -0.000025992 0.000128156 0.000205201 40 1 -0.000062320 0.000012545 0.000168193 41 1 0.000098126 -0.000076711 -0.000302741 42 1 -0.000256455 0.000080260 -0.000188721 43 1 0.000440843 -0.000270692 0.000151591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260403 RMS 0.000597143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393052 RMS 0.000474354 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= -2.85D-05 DEPred=-1.41D-04 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.17D-01 DXMaxT set to 3.30D-01 ITU= 0 1 0 Eigenvalues --- 0.00753 0.00997 0.01053 0.01103 0.01206 Eigenvalues --- 0.01430 0.01554 0.01574 0.01575 0.01641 Eigenvalues --- 0.01714 0.01783 0.01790 0.01842 0.01947 Eigenvalues --- 0.02040 0.02091 0.02095 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02190 0.02206 Eigenvalues --- 0.02211 0.02213 0.02314 0.02380 0.02442 Eigenvalues --- 0.02492 0.02512 0.02544 0.02567 0.02681 Eigenvalues --- 0.02771 0.03001 0.04494 0.05001 0.05298 Eigenvalues --- 0.06178 0.09157 0.09235 0.10996 0.12392 Eigenvalues --- 0.12902 0.15700 0.15874 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16168 0.17947 0.18554 0.20494 0.20923 Eigenvalues --- 0.22019 0.22619 0.22757 0.23036 0.23187 Eigenvalues --- 0.23487 0.23804 0.24110 0.24459 0.24554 Eigenvalues --- 0.24632 0.24940 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28932 0.30161 0.30392 0.31156 Eigenvalues --- 0.31455 0.32676 0.33468 0.34159 0.34565 Eigenvalues --- 0.34902 0.34983 0.35050 0.35224 0.35299 Eigenvalues --- 0.35392 0.35435 0.35450 0.35493 0.35627 Eigenvalues --- 0.35828 0.35936 0.35959 0.35976 0.38270 Eigenvalues --- 0.39972 0.41880 0.42498 0.45654 0.46092 Eigenvalues --- 0.46642 0.47126 0.47861 0.48381 0.48800 Eigenvalues --- 0.49499 0.50337 0.52110 0.53212 0.54173 Eigenvalues --- 0.55186 0.55932 0.57184 0.58653 0.61350 Eigenvalues --- 0.63994 0.64565 1.29528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.09247844D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71805 0.59860 -0.31666 Iteration 1 RMS(Cart)= 0.02091759 RMS(Int)= 0.00011053 Iteration 2 RMS(Cart)= 0.00023342 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29635 -0.00026 0.00004 -0.00033 -0.00029 3.29606 R2 3.23868 0.00014 -0.00027 0.00033 0.00005 3.23873 R3 2.53598 -0.00026 0.00069 -0.00043 0.00025 2.53623 R4 2.54836 0.00046 -0.00041 0.00035 -0.00006 2.54830 R5 1.84484 0.00189 -0.00103 0.00166 0.00063 1.84547 R6 2.60894 -0.00067 0.00026 -0.00085 -0.00059 2.60835 R7 2.56296 -0.00138 0.00066 -0.00128 -0.00062 2.56234 R8 2.50021 -0.00086 0.00154 -0.00182 -0.00028 2.49993 R9 2.55271 -0.00056 0.00091 -0.00165 -0.00074 2.55198 R10 2.49522 0.00064 -0.00035 0.00070 0.00035 2.49557 R11 2.53312 0.00070 -0.00092 0.00112 0.00020 2.53332 R12 2.74951 0.00091 0.00072 0.00007 0.00078 2.75030 R13 2.45821 -0.00025 0.00030 -0.00026 0.00004 2.45825 R14 2.60571 -0.00102 0.00097 -0.00168 -0.00072 2.60499 R15 2.18883 -0.00055 0.00021 -0.00028 -0.00007 2.18876 R16 2.04142 0.00000 0.00007 -0.00016 -0.00008 2.04134 R17 2.04124 0.00010 -0.00008 0.00011 0.00003 2.04127 R18 2.86533 0.00044 0.00077 -0.00070 0.00007 2.86541 R19 2.05449 -0.00006 -0.00069 0.00075 0.00007 2.05456 R20 2.06474 0.00051 -0.00053 0.00090 0.00037 2.06511 R21 2.93778 0.00024 0.00155 -0.00065 0.00091 2.93869 R22 2.78134 -0.00015 -0.00080 0.00046 -0.00034 2.78101 R23 2.80567 -0.00009 -0.00036 -0.00004 -0.00041 2.80526 R24 2.78635 -0.00027 0.00058 -0.00166 -0.00108 2.78527 R25 2.97441 0.00075 -0.00017 0.00112 0.00094 2.97535 R26 2.54348 -0.00004 0.00005 -0.00010 -0.00005 2.54344 R27 2.04654 -0.00001 0.00005 -0.00012 -0.00007 2.04647 R28 2.75295 -0.00046 -0.00040 -0.00014 -0.00053 2.75242 R29 2.53771 0.00025 0.00042 0.00020 0.00062 2.53833 R30 2.05616 0.00008 -0.00008 0.00011 0.00003 2.05619 R31 2.51317 0.00048 0.00045 0.00027 0.00073 2.51390 R32 2.79304 -0.00031 0.00004 -0.00028 -0.00024 2.79279 R33 2.05058 0.00024 -0.00024 0.00038 0.00014 2.05072 R34 2.58525 0.00011 -0.00004 0.00016 0.00012 2.58537 R35 2.04106 0.00001 -0.00000 -0.00005 -0.00005 2.04100 R36 2.78771 -0.00005 0.00011 -0.00008 0.00003 2.78774 R37 2.64914 -0.00042 0.00046 -0.00067 -0.00021 2.64893 R38 2.64854 -0.00081 0.00073 -0.00132 -0.00060 2.64794 R39 2.61804 0.00038 -0.00033 0.00066 0.00033 2.61837 R40 2.04889 0.00017 -0.00025 0.00031 0.00006 2.04895 R41 2.64699 -0.00056 0.00050 -0.00090 -0.00039 2.64659 R42 2.04831 0.00008 -0.00013 0.00013 0.00000 2.04831 R43 2.64444 -0.00028 0.00028 -0.00047 -0.00019 2.64424 R44 2.71608 0.00056 -0.00059 0.00101 0.00042 2.71650 R45 2.61987 0.00056 -0.00043 0.00089 0.00045 2.62032 R46 2.04869 0.00004 -0.00010 0.00005 -0.00004 2.04865 R47 2.04683 0.00021 -0.00027 0.00042 0.00016 2.04698 A1 1.55594 -0.00079 0.00132 -0.00225 -0.00092 1.55502 A2 1.87299 -0.00008 0.00198 -0.00257 -0.00059 1.87240 A3 1.79692 -0.00086 0.00265 -0.00481 -0.00215 1.79477 A4 1.79598 -0.00012 0.00251 -0.00324 -0.00072 1.79526 A5 1.91354 -0.00111 -0.00031 -0.00043 -0.00073 1.91281 A6 2.09461 0.00239 0.00165 0.00082 0.00248 2.09708 A7 2.27500 -0.00129 -0.00133 -0.00042 -0.00175 2.27325 A8 1.94965 -0.00008 0.00010 -0.00044 -0.00033 1.94932 A9 1.99635 0.00084 -0.00337 0.00520 0.00183 1.99818 A10 2.16148 -0.00057 0.00206 -0.00323 -0.00117 2.16030 A11 2.12536 -0.00027 0.00130 -0.00197 -0.00066 2.12470 A12 1.92196 0.00125 -0.00149 0.00326 0.00177 1.92373 A13 2.21961 -0.00081 0.00157 -0.00281 -0.00124 2.21837 A14 2.14162 -0.00044 -0.00007 -0.00045 -0.00053 2.14109 A15 1.92363 0.00236 0.00035 0.00257 0.00292 1.92655 A16 1.89165 -0.00147 -0.00089 -0.00327 -0.00416 1.88749 A17 1.90112 -0.00003 0.00128 0.00144 0.00271 1.90383 A18 1.96512 -0.00091 0.00030 -0.00319 -0.00290 1.96222 A19 1.87219 -0.00027 0.00017 0.00159 0.00175 1.87394 A20 1.90932 0.00036 -0.00115 0.00107 -0.00008 1.90924 A21 1.98142 0.00076 0.00113 0.00065 0.00179 1.98322 A22 2.00402 0.00040 -0.00300 0.00527 0.00229 2.00631 A23 2.00136 -0.00030 0.00014 -0.00148 -0.00134 2.00003 A24 2.12076 -0.00090 0.00410 -0.00669 -0.00259 2.11817 A25 2.10467 -0.00059 -0.00306 0.00166 -0.00140 2.10327 A26 2.03828 0.00015 -0.00077 0.00179 0.00101 2.03930 A27 2.14897 -0.00021 0.00280 -0.00529 -0.00248 2.14649 A28 1.94132 0.00008 -0.00077 0.00135 0.00058 1.94190 A29 2.07579 -0.00006 -0.00177 0.00166 -0.00012 2.07567 A30 2.10683 0.00013 0.00132 -0.00043 0.00088 2.10771 A31 2.10256 -0.00032 0.00075 -0.00163 -0.00088 2.10168 A32 2.08253 0.00027 -0.00077 0.00144 0.00067 2.08319 A33 2.09803 0.00006 0.00002 0.00019 0.00021 2.09824 A34 2.11211 -0.00024 0.00034 -0.00102 -0.00068 2.11143 A35 2.07513 -0.00002 0.00011 -0.00024 -0.00014 2.07499 A36 2.07963 0.00026 -0.00026 0.00096 0.00070 2.08033 A37 2.00291 0.00058 -0.00054 0.00198 0.00143 2.00434 A38 2.07120 -0.00021 0.00058 -0.00105 -0.00049 2.07071 A39 2.18784 -0.00037 0.00081 -0.00169 -0.00091 2.18693 A40 2.17310 -0.00112 0.00010 -0.00250 -0.00239 2.17071 A41 2.06574 -0.00048 0.00181 -0.00323 -0.00142 2.06432 A42 2.13626 -0.00015 -0.00189 0.00162 -0.00028 2.13598 A43 2.07048 0.00061 -0.00004 0.00147 0.00143 2.07190 A44 2.18260 0.00012 -0.00044 0.00029 -0.00014 2.18246 A45 2.03097 -0.00017 -0.00082 0.00123 0.00041 2.03138 A46 2.13291 0.00046 -0.00178 0.00198 0.00019 2.13311 A47 1.94087 -0.00050 0.00125 -0.00249 -0.00123 1.93964 A48 1.94763 0.00006 0.00087 -0.00062 0.00025 1.94788 A49 1.99079 0.00067 -0.00099 0.00187 0.00089 1.99168 A50 2.19290 -0.00029 -0.00006 -0.00024 -0.00030 2.19260 A51 2.09942 -0.00038 0.00107 -0.00166 -0.00059 2.09883 A52 1.93021 0.00050 -0.00106 0.00181 0.00076 1.93097 A53 2.10170 -0.00029 0.00039 -0.00111 -0.00072 2.10098 A54 2.25127 -0.00022 0.00066 -0.00070 -0.00004 2.25123 A55 1.99805 -0.00029 0.00070 -0.00109 -0.00038 1.99767 A56 2.07936 -0.00018 0.00047 -0.00064 -0.00017 2.07918 A57 2.20575 0.00047 -0.00116 0.00171 0.00055 2.20630 A58 2.11462 0.00040 -0.00099 0.00144 0.00045 2.11506 A59 2.08825 -0.00014 0.00043 -0.00056 -0.00013 2.08812 A60 2.08032 -0.00026 0.00056 -0.00088 -0.00031 2.08000 A61 2.10585 0.00022 -0.00035 0.00058 0.00022 2.10608 A62 2.10187 -0.00022 0.00058 -0.00079 -0.00022 2.10166 A63 2.07543 0.00001 -0.00022 0.00021 -0.00001 2.07542 A64 2.08603 0.00023 -0.00056 0.00074 0.00018 2.08622 A65 2.10137 0.00012 -0.00052 0.00072 0.00020 2.10157 A66 2.09577 -0.00035 0.00108 -0.00146 -0.00038 2.09539 A67 2.10236 -0.00058 0.00122 -0.00171 -0.00049 2.10188 A68 2.09004 0.00012 -0.00055 0.00065 0.00010 2.09014 A69 2.09078 0.00046 -0.00067 0.00106 0.00038 2.09116 A70 2.08568 0.00038 -0.00086 0.00118 0.00032 2.08600 A71 2.09525 -0.00037 0.00108 -0.00143 -0.00035 2.09490 A72 2.10225 -0.00001 -0.00022 0.00025 0.00003 2.10228 A73 2.10610 0.00001 -0.00001 0.00009 0.00008 2.10618 A74 2.07982 -0.00026 0.00091 -0.00122 -0.00032 2.07950 A75 2.09727 0.00025 -0.00089 0.00113 0.00024 2.09751 A76 3.13518 0.00059 0.00385 0.00599 0.00984 3.14503 A77 3.14153 0.00000 -0.00000 -0.00000 -0.00001 3.14152 D1 0.01254 -0.00015 -0.00532 0.00484 -0.00048 0.01205 D2 3.14082 -0.00011 -0.00290 0.00219 -0.00071 3.14011 D3 -0.01402 0.00015 0.00509 -0.00454 0.00055 -0.01347 D4 3.12686 0.00003 0.00265 -0.00273 -0.00008 3.12678 D5 -0.87694 -0.00002 -0.00116 0.00005 -0.00111 -0.87805 D6 1.67196 0.00004 0.00366 -0.00353 0.00015 1.67210 D7 2.89006 0.00039 0.00247 -0.00174 0.00072 2.89078 D8 -0.00634 -0.00007 0.00012 -0.00093 -0.00081 -0.00715 D9 3.13447 0.00000 0.00133 -0.00177 -0.00044 3.13403 D10 0.00569 0.00002 -0.00262 0.00369 0.00107 0.00677 D11 -3.13660 0.00012 -0.00215 0.00288 0.00071 -3.13589 D12 -0.00044 -0.00007 -0.00387 0.00435 0.00048 0.00003 D13 3.13370 -0.00007 -0.00185 0.00158 -0.00027 3.13343 D14 0.00428 0.00009 0.00233 -0.00210 0.00022 0.00451 D15 -3.13655 0.00002 0.00114 -0.00128 -0.00014 -3.13668 D16 -0.00351 0.00003 0.00427 -0.00530 -0.00103 -0.00454 D17 3.13875 -0.00006 0.00384 -0.00453 -0.00069 3.13806 D18 -3.13664 0.00001 0.00194 -0.00215 -0.00021 -3.13684 D19 0.00563 -0.00008 0.00152 -0.00138 0.00013 0.00576 D20 -0.84364 -0.00058 -0.00148 -0.00029 -0.00177 -0.84541 D21 -3.00136 0.00001 -0.00148 0.00420 0.00272 -2.99864 D22 1.20592 0.00044 -0.00031 0.00398 0.00367 1.20959 D23 2.28874 -0.00058 0.00104 -0.00371 -0.00268 2.28606 D24 0.13103 0.00001 0.00104 0.00077 0.00181 0.13283 D25 -1.94489 0.00044 0.00221 0.00055 0.00276 -1.94212 D26 -0.00727 0.00011 0.00395 -0.00368 0.00027 -0.00701 D27 -3.13634 0.00007 0.00168 -0.00121 0.00048 -3.13586 D28 -0.00400 0.00001 0.00013 0.00004 0.00017 -0.00383 D29 -3.13802 -0.00002 -0.00182 0.00211 0.00028 -3.13774 D30 1.16783 0.00143 0.01999 0.00582 0.02581 1.19364 D31 -1.33689 0.00082 0.01755 0.00491 0.02248 -1.31442 D32 -2.63995 0.00115 0.01753 0.00646 0.02398 -2.61597 D33 -3.00093 0.00060 0.01930 0.00128 0.02058 -2.98035 D34 0.77753 -0.00001 0.01686 0.00038 0.01725 0.79478 D35 -0.52552 0.00032 0.01684 0.00192 0.01876 -0.50677 D36 -0.89956 0.00031 0.01816 0.00173 0.01989 -0.87967 D37 2.87890 -0.00029 0.01572 0.00083 0.01656 2.89546 D38 1.57585 0.00004 0.01571 0.00237 0.01807 1.59391 D39 -0.03726 -0.00019 0.00326 -0.00483 -0.00158 -0.03884 D40 -2.55867 -0.00027 0.00134 -0.00159 -0.00025 -2.55892 D41 2.45990 0.00053 0.00713 -0.00553 0.00160 2.46150 D42 -0.06151 0.00046 0.00522 -0.00229 0.00293 -0.05858 D43 0.07986 -0.00017 0.00198 -0.00487 -0.00290 0.07696 D44 2.66562 -0.00014 0.00143 -0.00313 -0.00171 2.66391 D45 -2.38848 -0.00026 0.00412 -0.00629 -0.00216 -2.39065 D46 0.19728 -0.00023 0.00357 -0.00455 -0.00098 0.19630 D47 -2.89881 0.00004 -0.00314 0.00552 0.00238 -2.89642 D48 0.25518 0.00006 -0.00290 0.00571 0.00281 0.25799 D49 -0.30659 0.00000 -0.00019 0.00031 0.00011 -0.30648 D50 2.84740 0.00002 0.00005 0.00050 0.00054 2.84794 D51 2.26298 0.00028 -0.00168 0.00427 0.00259 2.26557 D52 -0.86622 0.00030 -0.00144 0.00446 0.00302 -0.86320 D53 0.10577 0.00032 0.00320 -0.00224 0.00096 0.10673 D54 3.09449 0.00016 0.00205 -0.00307 -0.00102 3.09347 D55 -2.44554 0.00022 0.00147 0.00055 0.00201 -2.44352 D56 0.54318 0.00006 0.00032 -0.00028 0.00003 0.54322 D57 1.27968 0.00000 0.00416 -0.00429 -0.00014 1.27954 D58 -2.01479 -0.00015 0.00300 -0.00512 -0.00212 -2.01691 D59 -0.19148 0.00015 -0.00061 0.00191 0.00130 -0.19018 D60 -2.55298 0.00015 -0.00156 0.00380 0.00225 -2.55073 D61 2.32286 0.00043 -0.00306 0.00694 0.00388 2.32674 D62 -0.03863 0.00043 -0.00401 0.00883 0.00482 -0.03381 D63 3.13298 0.00016 -0.00188 0.00371 0.00182 3.13480 D64 -0.20386 0.00017 -0.00078 0.00189 0.00111 -0.20275 D65 -0.02112 0.00014 -0.00213 0.00352 0.00139 -0.01972 D66 2.92523 0.00015 -0.00103 0.00171 0.00068 2.92591 D67 -2.81625 -0.00004 0.00258 -0.00500 -0.00242 -2.81868 D68 0.53342 -0.00002 -0.00131 -0.00113 -0.00244 0.53098 D69 0.51641 -0.00002 0.00148 -0.00314 -0.00166 0.51475 D70 -2.41710 0.00000 -0.00241 0.00074 -0.00168 -2.41878 D71 -0.28146 0.00004 -0.00133 0.00303 0.00169 -0.27977 D72 2.63603 0.00005 0.00281 -0.00101 0.00179 2.63782 D73 2.72338 -0.00020 -0.00050 -0.00238 -0.00289 2.72049 D74 -0.25882 -0.00001 0.00032 -0.00106 -0.00073 -0.25955 D75 -0.14671 -0.00008 -0.00325 0.00629 0.00304 -0.14367 D76 2.98080 -0.00003 -0.00070 0.00352 0.00281 2.98362 D77 1.16938 0.00017 -0.00338 0.00675 0.00337 1.17275 D78 -1.98629 0.00022 -0.00084 0.00398 0.00314 -1.98315 D79 -2.75494 -0.00004 -0.00228 0.00413 0.00185 -2.75309 D80 0.37258 0.00000 0.00026 0.00136 0.00162 0.37420 D81 0.01336 -0.00012 -0.00413 0.00360 -0.00053 0.01283 D82 -3.13646 -0.00009 -0.00199 0.00135 -0.00065 -3.13711 D83 -3.12745 0.00001 -0.00142 0.00159 0.00017 -3.12728 D84 0.00591 0.00003 0.00072 -0.00066 0.00006 0.00597 D85 -3.01591 0.00002 0.00106 -0.00115 -0.00009 -3.01601 D86 0.12661 0.00000 0.00093 -0.00119 -0.00026 0.12636 D87 0.13425 -0.00001 -0.00117 0.00120 0.00003 0.13428 D88 -3.00641 -0.00002 -0.00129 0.00116 -0.00013 -3.00654 D89 -3.13326 -0.00001 0.00003 -0.00015 -0.00013 -3.13339 D90 0.01675 0.00000 -0.00030 0.00037 0.00007 0.01682 D91 0.00740 -0.00000 0.00015 -0.00012 0.00004 0.00744 D92 -3.12578 0.00002 -0.00017 0.00041 0.00023 -3.12554 D93 3.13496 0.00001 0.00012 -0.00003 0.00009 3.13505 D94 -0.00521 0.00001 0.00008 0.00003 0.00011 -0.00510 D95 -0.00572 -0.00000 -0.00000 -0.00007 -0.00007 -0.00579 D96 3.13730 -0.00000 -0.00004 -0.00001 -0.00005 3.13724 D97 -0.00384 -0.00000 -0.00010 0.00007 -0.00003 -0.00387 D98 -3.14135 0.00001 -0.00025 0.00037 0.00011 -3.14123 D99 3.12946 -0.00002 0.00022 -0.00045 -0.00022 3.12923 D100 -0.00805 -0.00001 0.00007 -0.00015 -0.00008 -0.00813 D101 -0.00147 0.00000 -0.00009 0.00015 0.00006 -0.00141 D102 -3.14031 0.00000 0.00004 -0.00006 -0.00001 -3.14032 D103 3.13605 -0.00001 0.00005 -0.00014 -0.00009 3.13596 D104 -0.00279 -0.00001 0.00019 -0.00034 -0.00016 -0.00295 D105 0.00312 -0.00001 0.00024 -0.00033 -0.00009 0.00303 D106 -3.13997 -0.00000 0.00010 -0.00009 0.00001 -3.13996 D107 -3.14122 -0.00000 0.00010 -0.00012 -0.00002 -3.14124 D108 -0.00113 0.00000 -0.00004 0.00012 0.00008 -0.00105 D109 0.00052 0.00000 -0.00019 0.00029 0.00010 0.00061 D110 3.14068 0.00001 -0.00015 0.00023 0.00008 3.14075 D111 -3.13957 -0.00000 -0.00005 0.00005 -0.00001 -3.13957 D112 0.00059 0.00000 -0.00001 -0.00001 -0.00002 0.00057 Item Value Threshold Converged? Maximum Force 0.002393 0.000002 NO RMS Force 0.000474 0.000001 NO Maximum Displacement 0.139298 0.000006 NO RMS Displacement 0.020920 0.000004 NO Predicted change in Energy=-1.013985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584935 5.336129 7.268206 2 9 0 -1.132188 7.951432 3.833858 3 9 0 3.866044 9.610239 3.810116 4 8 0 3.100139 5.637193 4.902096 5 1 0 3.271012 5.384358 3.974420 6 7 0 5.302803 7.408937 0.962178 7 7 0 4.406353 6.012010 2.482670 8 7 0 4.969847 7.075318 3.095500 9 7 0 2.040339 7.555761 8.474150 10 7 0 -0.337506 9.374832 15.478290 11 6 0 4.628137 6.257955 1.204273 12 6 0 5.495287 7.897638 2.176343 13 6 0 4.929319 7.189405 4.545849 14 6 0 3.522977 6.942070 5.055966 15 6 0 2.407423 8.015146 4.906510 16 6 0 1.047104 7.525482 4.569710 17 6 0 0.099004 8.383045 4.148739 18 6 0 0.333365 9.815646 4.267830 19 6 0 1.622984 10.184360 4.195807 20 6 0 2.651094 9.351707 4.335008 21 6 0 3.047214 7.599307 6.283739 22 6 0 2.263531 6.940836 7.349756 23 6 0 0.957433 5.550562 8.848580 24 6 0 1.300968 6.779859 9.341086 25 6 0 0.948562 7.321589 10.667200 26 6 0 0.329742 6.520961 11.637235 27 6 0 -0.005388 7.043452 12.875997 28 6 0 0.282524 8.384199 13.160512 29 6 0 0.905643 9.193604 12.204189 30 6 0 1.234542 8.660095 10.967300 31 6 0 -0.061634 8.930846 14.444709 32 1 0 4.291217 5.584964 0.429379 33 1 0 5.996922 8.818312 2.436233 34 1 0 0.820276 6.472038 4.677296 35 1 0 -0.485279 10.452509 4.596708 36 1 0 3.673035 8.392487 6.679797 37 1 0 0.377928 4.768656 9.316885 38 1 0 0.112774 5.478686 11.431810 39 1 0 -0.483495 6.420478 13.623123 40 1 0 1.126882 10.230181 12.431856 41 1 0 1.716435 9.277254 10.218799 42 1 0 5.302403 8.173505 4.818634 43 1 0 5.574293 6.422957 4.982655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100716 0.000000 3 F 5.952298 5.266357 0.000000 4 O 2.825767 4.940589 4.190957 0.000000 5 H 3.700569 5.098803 4.270729 0.976579 0.000000 6 N 7.608224 7.067528 3.875663 4.849100 4.159411 7 N 5.596299 6.021835 3.873150 2.774942 1.976933 8 N 5.647467 6.208669 2.855675 2.971161 2.553015 9 N 2.566799 5.635050 5.413620 4.190900 5.145592 10 N 9.349459 11.757993 12.404497 11.732145 12.699777 11 C 6.847052 6.554687 4.313816 4.048953 3.206037 12 C 6.912254 6.831813 2.873439 4.275053 3.807500 13 C 4.693694 6.150567 2.744502 2.425319 2.516885 14 C 3.350979 4.917613 2.964618 1.380280 1.913033 15 C 3.664864 3.699120 2.423628 2.476800 2.921580 16 C 3.516306 2.339278 3.587424 2.809105 3.143971 17 C 4.606816 1.342116 3.976337 4.136914 4.368541 18 C 5.534867 2.410699 3.568125 5.051416 5.324676 19 C 5.739897 3.564821 2.347273 4.832966 5.079865 20 C 5.085785 4.065112 1.348501 3.784289 4.031648 21 C 2.868695 4.857295 3.291373 2.400339 3.207654 22 C 1.744198 4.991368 4.714108 2.896625 3.851044 23 C 1.713861 5.939540 7.094160 4.491484 5.397936 24 C 2.542012 6.133710 6.721777 4.924158 5.884692 25 C 3.987503 7.170829 7.795461 6.379882 7.344382 26 C 4.697632 8.066981 9.127587 7.336091 8.286234 27 C 6.073829 9.157204 10.186588 8.672079 9.629407 28 C 6.760642 9.443261 10.088344 9.148029 10.115058 29 C 6.301229 8.703918 8.910557 8.413349 9.372003 30 C 4.985461 7.549147 7.684586 7.028876 7.986116 31 C 8.193618 10.709598 11.357059 10.578583 11.546041 32 H 7.359038 6.826710 5.273803 4.628887 3.694371 33 H 7.412097 7.316354 2.656190 4.958966 4.646358 34 H 2.930495 2.590774 4.458364 2.438294 2.771858 35 H 6.131886 2.693663 4.501351 6.011302 6.339016 36 H 3.748027 5.602148 3.123338 3.328675 4.065653 37 H 2.444582 6.517216 8.119876 5.258817 6.106633 38 H 4.418505 8.086611 9.447062 7.182384 8.099139 39 H 6.770464 9.929469 11.197686 9.461093 10.405160 40 H 7.129154 9.177237 9.067620 9.038062 9.980357 41 H 4.925013 7.116174 6.767785 6.590296 7.520879 42 H 5.279269 6.513299 2.268136 3.360032 3.552266 43 H 4.724396 6.973726 3.801542 2.597182 2.720354 6 7 8 9 10 6 N 0.000000 7 N 2.250983 0.000000 8 N 2.184772 1.350447 0.000000 9 N 8.191151 6.624123 6.143510 0.000000 10 N 15.696986 14.237237 13.667087 7.617162 0.000000 11 C 1.355929 1.320597 2.088441 7.825094 15.431141 12 C 1.322904 2.198911 1.340578 7.191378 14.599500 13 C 3.609763 2.432378 1.455394 4.889986 12.330199 14 C 4.488301 2.875276 2.440207 3.776084 11.377456 15 C 4.930363 3.726027 3.275523 3.615776 11.006631 16 C 5.580219 4.234488 4.214719 4.028906 11.150532 17 C 6.179206 5.191420 5.152142 4.812729 11.381252 18 C 6.435441 5.851809 5.511871 5.070894 11.239163 19 C 5.630311 5.300046 4.698756 5.038644 11.480126 20 C 4.709767 4.203054 3.477779 4.553123 11.537114 21 C 5.782987 4.337614 3.759780 2.411139 9.957339 22 C 7.089250 5.398419 5.043900 1.300849 8.874841 23 C 9.194082 7.254846 7.177902 2.309482 7.762408 24 C 9.306800 7.567752 7.249504 1.378504 6.861761 25 C 10.637410 8.980971 8.576830 2.460951 5.386685 26 C 11.810025 10.034134 9.736484 3.741933 4.831512 27 C 13.047972 11.337926 10.973244 4.880955 3.509639 28 C 13.227007 11.689720 11.179831 5.073285 2.595744 29 C 12.202577 10.811357 10.196721 4.228861 3.506850 30 C 10.872839 9.437250 8.856030 2.843355 4.830240 31 C 14.590135 13.098583 12.552423 6.477401 1.158240 32 H 2.152686 2.100388 3.128881 8.583055 16.194379 33 H 2.154293 3.226049 2.127803 7.328371 14.509650 34 H 5.896859 4.229416 4.481625 4.132687 11.244027 35 H 7.481647 6.936516 6.589192 5.459345 10.935815 36 H 6.026167 4.880605 4.032846 2.566224 9.719204 37 H 10.051200 8.029984 8.069204 3.352875 7.726035 38 H 11.843795 9.940139 9.779287 4.096035 5.635309 39 H 13.955567 12.173215 11.874283 5.845557 3.491585 40 H 12.528019 11.293104 10.577764 4.863165 3.486662 41 H 10.101370 8.817322 8.134777 2.472297 5.647163 42 H 3.931516 3.306311 2.070218 4.938164 12.119407 43 H 4.148505 2.789782 2.086212 5.095352 12.402472 11 12 13 14 15 11 C 0.000000 12 C 2.094142 0.000000 13 C 3.482017 2.537021 0.000000 14 C 4.065086 3.618749 1.516308 0.000000 15 C 4.661100 4.123412 2.678037 1.555085 0.000000 16 C 5.075095 5.064883 3.896807 2.589742 1.484477 17 C 5.805078 5.765920 4.991434 3.824011 2.457308 18 C 6.362988 5.890545 5.300682 4.364885 2.819828 19 C 5.779003 4.929712 4.474833 3.855164 2.413696 20 C 4.825091 3.855333 3.148065 2.662012 1.473901 21 C 5.486303 4.790905 2.594339 1.471645 1.574489 22 C 6.620019 6.174458 3.876868 2.616808 2.672883 23 C 8.509401 8.403549 6.080721 4.785628 4.869965 24 C 8.806257 8.377069 6.027184 4.829689 4.734516 25 C 10.208700 9.648792 7.303069 6.185272 5.982879 26 C 11.286809 10.866764 8.478836 7.327154 7.200833 27 C 12.582357 12.061080 9.683181 8.579774 8.383231 28 C 12.897942 12.168057 9.860662 8.846691 8.531116 29 C 11.978028 11.104147 8.880144 7.938321 7.543224 30 C 10.611478 9.798787 7.553101 6.567528 6.206834 31 C 14.298512 13.507764 11.221838 10.244665 9.895048 32 H 1.080228 3.138492 4.463937 4.882339 5.431314 33 H 3.153843 1.080194 2.871166 4.062472 4.430784 34 H 5.158249 5.490249 4.173263 2.769281 2.225479 35 H 7.433029 6.939215 6.322049 5.347917 3.795318 36 H 5.953975 4.883296 2.753069 2.182443 2.211042 37 H 9.278835 9.325516 7.024100 5.724553 5.840374 38 H 11.207064 10.976632 8.575670 7.377152 7.367400 39 H 13.430675 12.998332 10.596542 9.472068 9.320929 40 H 12.413541 11.388559 9.267899 8.423580 7.948396 41 H 9.942628 8.992450 6.845735 5.947396 5.503707 42 H 4.145790 2.663646 1.087224 2.176951 2.900639 43 H 3.898539 3.171169 1.092810 2.117250 3.545409 16 17 18 19 20 16 C 0.000000 17 C 1.345929 0.000000 18 C 2.417727 1.456520 0.000000 19 C 2.746101 2.359971 1.343226 0.000000 20 C 2.441918 2.736085 2.364660 1.330299 0.000000 21 C 2.635107 3.723495 4.042403 3.615299 2.650541 22 C 3.090334 4.124519 4.635552 4.569261 3.879589 23 C 4.713500 5.554130 6.289966 6.600253 6.139179 24 C 4.835952 5.565554 5.990842 6.178043 5.787750 25 C 6.101694 6.658736 6.895702 7.108391 6.864156 26 C 7.174509 7.719985 8.072365 8.394511 8.168495 27 C 8.386567 8.830087 9.049881 9.373505 9.237609 28 C 8.667402 9.013641 9.007298 9.241393 9.188890 29 C 7.815876 8.136212 7.981243 8.101257 8.061985 30 C 6.500126 6.918018 6.857865 6.951790 6.817055 31 C 10.035933 10.311783 10.222903 10.461798 10.475784 32 H 5.606445 6.263988 6.949603 6.516126 5.668536 33 H 5.542908 6.156912 6.035338 4.908515 3.883867 34 H 1.082945 2.109871 3.403595 3.828512 3.429511 35 H 3.304000 2.196530 1.088087 2.162730 3.334229 36 H 3.478459 4.379502 4.358481 3.685610 2.731758 37 H 5.530241 6.312792 7.139121 7.556815 7.140780 38 H 7.221549 7.840830 8.377379 8.762639 8.473957 39 H 9.248139 9.693035 9.985787 10.367177 10.231658 40 H 8.314752 8.548594 8.212967 8.251104 8.285764 41 H 5.952219 6.345180 6.133252 6.091634 5.958030 42 H 4.311550 5.250526 5.262257 4.239053 2.941342 43 H 4.677769 5.875044 6.283998 5.511816 4.188331 21 22 23 24 25 21 C 0.000000 22 C 1.477883 0.000000 23 C 3.891394 2.425948 0.000000 24 C 3.615002 2.217619 1.368119 0.000000 25 C 4.867873 3.588808 2.538503 1.475208 0.000000 26 C 6.099787 4.722108 3.018653 2.506513 1.401753 27 C 7.285960 5.974768 4.401799 3.777783 2.422017 28 C 7.453159 6.306550 5.203630 4.266047 2.790942 29 C 6.494601 5.521263 4.953237 3.765609 2.422523 30 C 5.132913 4.135371 3.772925 2.486820 1.401229 31 C 8.833989 7.726893 6.616758 5.703543 4.228449 32 H 6.314955 7.337678 9.055288 9.475647 10.908812 33 H 4.999005 6.450259 8.785945 8.595595 9.771127 34 H 2.968273 3.073239 4.274054 4.698590 6.051209 35 H 4.844104 5.240904 6.647474 6.260045 6.979214 36 H 1.085195 2.131393 4.489393 3.912764 4.946610 37 H 4.933321 3.484747 1.080053 2.213036 2.943882 38 H 6.293696 4.840124 2.718767 2.734225 2.163207 39 H 8.229344 6.868192 5.062538 4.652882 3.405918 40 H 6.957623 6.159505 5.896390 4.635503 3.406716 41 H 4.480086 3.740263 4.042501 2.679547 2.148328 42 H 2.749930 4.142560 6.480668 6.197282 7.340804 43 H 3.076158 4.102745 6.084558 6.114295 7.383696 26 27 28 29 30 26 C 0.000000 27 C 1.385583 0.000000 28 C 2.407127 1.400517 0.000000 29 C 2.792153 2.429909 1.399273 0.000000 30 C 2.417307 2.791789 2.406789 1.386615 0.000000 31 C 3.720569 2.454848 1.437508 2.454505 3.720987 32 H 11.924152 13.247879 13.637708 12.772257 11.395064 33 H 11.047768 12.172367 12.159480 11.021567 9.771612 34 H 6.977375 8.259959 8.712662 8.004269 6.672583 35 H 8.104958 8.966526 8.843425 7.835386 6.837761 36 H 6.265493 7.331001 7.314048 6.230502 4.939691 37 H 2.908078 4.241333 5.277757 5.309913 4.312883 38 H 1.084256 2.132634 3.385149 3.876316 3.405216 39 H 2.148303 1.083919 2.158008 3.410763 3.875685 40 H 3.876231 3.410944 2.156740 1.084099 2.149810 41 H 3.395884 3.874951 3.392245 2.146196 1.083217 42 H 8.599510 9.714461 9.738096 8.655549 7.388529 43 H 8.473391 9.686212 9.936128 9.034564 7.723614 31 32 33 34 35 31 C 0.000000 32 H 15.052299 0.000000 33 H 13.450734 4.170303 0.000000 34 H 10.110680 5.556900 6.109421 0.000000 35 H 9.973868 7.992155 7.025466 4.189883 0.000000 36 H 8.633159 6.879830 4.856914 3.979493 5.086700 37 H 6.619035 9.745151 9.763001 4.962154 7.438507 38 H 4.585344 11.769630 11.255963 6.863728 8.474385 39 H 2.674868 14.055990 13.148837 9.040481 9.886023 40 H 2.674400 13.253321 11.208173 8.622693 8.002377 41 H 4.597808 10.774750 8.893904 6.275395 6.151152 42 H 11.045713 5.195056 2.563975 4.796294 6.224176 43 H 11.295293 4.804252 3.521449 4.764067 7.287294 36 37 38 39 40 36 H 0.000000 37 H 5.562744 0.000000 38 H 6.614176 2.246633 0.000000 39 H 8.329186 4.691935 2.458528 0.000000 40 H 6.553335 6.331843 4.960363 4.304215 0.000000 41 H 4.139520 4.788790 4.297935 4.958859 2.480578 42 H 2.483289 7.488506 8.827707 10.680297 8.923343 43 H 3.220889 6.965952 8.503614 10.552464 9.474440 41 42 43 41 H 0.000000 42 H 6.575652 0.000000 43 H 7.102625 1.779113 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263130 0.0636428 0.0617318 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9534287214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.014009 -0.013778 0.009386 Rot= 1.000000 0.000323 -0.000060 -0.000528 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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2663 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2299 1636. Error on total polarization charges = 0.01005 SCF Done: E(RM062X) = -1754.22365063 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000063402 -0.000032020 -0.000396749 2 9 0.000298809 0.000117995 0.000185466 3 9 0.000130537 0.000553119 -0.000120335 4 8 0.000421563 0.000372296 0.001067657 5 1 0.000059091 -0.000164536 -0.001052253 6 7 -0.000131352 -0.000047911 0.000449119 7 7 -0.000007670 -0.000102496 0.000248984 8 7 -0.000295721 -0.000214955 0.000649469 9 7 -0.000330104 -0.000261421 -0.000022607 10 7 0.000066830 -0.000300748 -0.000386966 11 6 0.000310131 0.000792296 0.000014718 12 6 0.000282345 -0.000757236 -0.000855886 13 6 -0.000122351 -0.000137543 -0.000217981 14 6 -0.000318859 -0.000605143 -0.000017981 15 6 -0.000433494 0.000807499 -0.000540930 16 6 0.000162709 -0.000349505 0.000055181 17 6 -0.000279963 0.000447649 -0.000074111 18 6 0.000226557 -0.001148179 -0.000217045 19 6 0.000163885 0.001173775 -0.000029047 20 6 -0.000694745 -0.000636836 0.000430381 21 6 0.000285986 -0.000317457 0.000283998 22 6 -0.000115574 -0.000242676 0.000440915 23 6 0.000440650 0.000237294 -0.000122886 24 6 0.000057769 0.000371696 -0.000037756 25 6 0.000021664 0.000072835 0.000027522 26 6 0.000159623 0.000474784 -0.000120733 27 6 0.000222568 0.000367980 -0.000324813 28 6 -0.000087263 -0.000164032 0.000159480 29 6 -0.000183613 -0.000544756 0.000044441 30 6 -0.000066700 -0.000410893 -0.000129256 31 6 -0.000120037 0.000557304 0.000706681 32 1 0.000008058 0.000014373 -0.000118405 33 1 -0.000075775 0.000186814 -0.000143257 34 1 -0.000111145 -0.000015999 0.000078435 35 1 -0.000046872 0.000091954 -0.000026299 36 1 -0.000004585 0.000176256 0.000102321 37 1 -0.000023602 -0.000022542 0.000034248 38 1 0.000021675 -0.000153481 -0.000117363 39 1 -0.000029233 0.000085260 0.000165097 40 1 -0.000045715 0.000038662 0.000141974 41 1 0.000070495 -0.000061121 -0.000221217 42 1 -0.000088221 0.000010067 0.000036713 43 1 0.000265051 -0.000258423 -0.000028923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173775 RMS 0.000352021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052044 RMS 0.000226918 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.21D-05 DEPred=-1.01D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 5.5439D-01 1.9653D-01 Trust test= 9.08D-01 RLast= 6.55D-02 DXMaxT set to 3.30D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00683 0.01005 0.01048 0.01103 0.01195 Eigenvalues --- 0.01435 0.01556 0.01574 0.01624 0.01643 Eigenvalues --- 0.01724 0.01781 0.01789 0.01861 0.01951 Eigenvalues --- 0.02043 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02238 0.02317 0.02380 0.02459 Eigenvalues --- 0.02502 0.02540 0.02567 0.02600 0.02720 Eigenvalues --- 0.02815 0.02990 0.04598 0.05204 0.05462 Eigenvalues --- 0.06560 0.09177 0.09288 0.11592 0.12715 Eigenvalues --- 0.13839 0.15710 0.15894 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16031 Eigenvalues --- 0.16184 0.17955 0.18386 0.20656 0.20740 Eigenvalues --- 0.22015 0.22590 0.22998 0.23165 0.23300 Eigenvalues --- 0.23478 0.23806 0.24199 0.24516 0.24544 Eigenvalues --- 0.24679 0.24989 0.24998 0.24999 0.25000 Eigenvalues --- 0.25808 0.29245 0.30359 0.30426 0.31286 Eigenvalues --- 0.32662 0.33330 0.33447 0.34389 0.34860 Eigenvalues --- 0.34983 0.35063 0.35138 0.35228 0.35282 Eigenvalues --- 0.35382 0.35433 0.35470 0.35555 0.35600 Eigenvalues --- 0.35893 0.35916 0.35941 0.37836 0.39831 Eigenvalues --- 0.41738 0.42045 0.42505 0.45719 0.45913 Eigenvalues --- 0.46668 0.47678 0.47894 0.48248 0.48765 Eigenvalues --- 0.49480 0.51320 0.52025 0.52952 0.54379 Eigenvalues --- 0.55158 0.55362 0.57480 0.58663 0.60244 Eigenvalues --- 0.62338 0.64642 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.32507394D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37911 -0.02898 -0.06483 -0.28530 Iteration 1 RMS(Cart)= 0.01084481 RMS(Int)= 0.00004154 Iteration 2 RMS(Cart)= 0.00006007 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29606 -0.00017 -0.00021 -0.00049 -0.00070 3.29536 R2 3.23873 0.00014 -0.00072 0.00079 0.00007 3.23880 R3 2.53623 -0.00036 0.00238 -0.00157 0.00081 2.53704 R4 2.54830 0.00027 -0.00171 0.00121 -0.00050 2.54780 R5 1.84547 0.00105 -0.00309 0.00357 0.00049 1.84596 R6 2.60835 -0.00034 -0.00040 -0.00074 -0.00115 2.60720 R7 2.56234 -0.00057 0.00148 -0.00203 -0.00055 2.56179 R8 2.49993 -0.00070 0.00261 -0.00258 0.00003 2.49996 R9 2.55198 -0.00016 -0.00068 -0.00042 -0.00110 2.55087 R10 2.49557 0.00025 -0.00032 0.00073 0.00041 2.49598 R11 2.53332 0.00039 -0.00189 0.00172 -0.00017 2.53316 R12 2.75030 -0.00023 0.00123 -0.00081 0.00042 2.75071 R13 2.45825 -0.00028 0.00100 -0.00085 0.00016 2.45841 R14 2.60499 -0.00064 0.00089 -0.00204 -0.00115 2.60384 R15 2.18876 -0.00048 0.00048 -0.00059 -0.00011 2.18864 R16 2.04134 0.00007 -0.00023 0.00022 -0.00001 2.04132 R17 2.04127 0.00009 -0.00029 0.00036 0.00007 2.04134 R18 2.86541 0.00003 -0.00030 0.00009 -0.00021 2.86520 R19 2.05456 -0.00001 -0.00045 0.00034 -0.00011 2.05445 R20 2.06511 0.00033 -0.00094 0.00149 0.00055 2.06566 R21 2.93869 0.00091 0.00282 0.00183 0.00465 2.94334 R22 2.78101 0.00018 -0.00149 0.00053 -0.00096 2.78004 R23 2.80526 -0.00008 -0.00157 0.00042 -0.00115 2.80410 R24 2.78527 0.00036 -0.00251 0.00135 -0.00116 2.78411 R25 2.97535 0.00013 0.00145 0.00071 0.00217 2.97753 R26 2.54344 -0.00002 0.00001 -0.00007 -0.00007 2.54337 R27 2.04647 0.00005 -0.00017 0.00014 -0.00004 2.04643 R28 2.75242 -0.00048 -0.00134 -0.00069 -0.00203 2.75040 R29 2.53833 0.00006 0.00238 -0.00078 0.00161 2.53994 R30 2.05619 0.00008 -0.00025 0.00033 0.00008 2.05626 R31 2.51390 0.00020 0.00251 -0.00058 0.00194 2.51584 R32 2.79279 -0.00013 0.00012 -0.00049 -0.00037 2.79243 R33 2.05072 0.00016 -0.00056 0.00074 0.00019 2.05091 R34 2.58537 0.00001 0.00018 -0.00000 0.00018 2.58555 R35 2.04100 0.00004 -0.00023 0.00017 -0.00005 2.04095 R36 2.78774 -0.00006 0.00040 -0.00033 0.00007 2.78781 R37 2.64893 -0.00034 0.00086 -0.00120 -0.00034 2.64859 R38 2.64794 -0.00051 0.00064 -0.00165 -0.00101 2.64693 R39 2.61837 0.00020 -0.00005 0.00060 0.00055 2.61892 R40 2.04895 0.00016 -0.00064 0.00074 0.00010 2.04905 R41 2.64659 -0.00033 0.00052 -0.00112 -0.00060 2.64599 R42 2.04831 0.00008 -0.00039 0.00038 -0.00001 2.04830 R43 2.64424 -0.00022 0.00029 -0.00066 -0.00038 2.64387 R44 2.71650 0.00040 -0.00076 0.00149 0.00072 2.71722 R45 2.62032 0.00031 -0.00015 0.00092 0.00077 2.62109 R46 2.04865 0.00006 -0.00041 0.00032 -0.00009 2.04856 R47 2.04698 0.00015 -0.00041 0.00066 0.00025 2.04724 A1 1.55502 -0.00043 0.00139 -0.00255 -0.00116 1.55385 A2 1.87240 -0.00011 0.00084 -0.00164 -0.00079 1.87160 A3 1.79477 -0.00005 0.00026 -0.00232 -0.00206 1.79271 A4 1.79526 -0.00020 0.00065 -0.00158 -0.00093 1.79433 A5 1.91281 -0.00025 0.00141 -0.00156 -0.00014 1.91267 A6 2.09708 0.00001 0.00111 0.00032 0.00143 2.09851 A7 2.27325 0.00024 -0.00252 0.00125 -0.00128 2.27198 A8 1.94932 0.00007 -0.00041 0.00003 -0.00039 1.94892 A9 1.99818 0.00026 -0.00117 0.00294 0.00177 1.99995 A10 2.16030 -0.00022 0.00116 -0.00241 -0.00125 2.15906 A11 2.12470 -0.00003 0.00000 -0.00053 -0.00053 2.12417 A12 1.92373 0.00025 -0.00116 0.00252 0.00136 1.92509 A13 2.21837 -0.00029 0.00155 -0.00287 -0.00133 2.21704 A14 2.14109 0.00004 -0.00037 0.00035 -0.00003 2.14105 A15 1.92655 0.00006 -0.00076 0.00186 0.00110 1.92765 A16 1.88749 0.00010 0.00031 -0.00061 -0.00031 1.88719 A17 1.90383 -0.00020 0.00114 -0.00166 -0.00053 1.90330 A18 1.96222 -0.00003 0.00094 -0.00135 -0.00041 1.96181 A19 1.87394 0.00004 -0.00021 0.00059 0.00039 1.87433 A20 1.90924 0.00003 -0.00142 0.00115 -0.00026 1.90897 A21 1.98322 -0.00056 0.00271 -0.00320 -0.00051 1.98270 A22 2.00631 0.00018 -0.00287 0.00402 0.00116 2.00747 A23 2.00003 0.00026 0.00039 -0.00128 -0.00089 1.99913 A24 2.11817 0.00041 -0.00150 0.00160 0.00010 2.11827 A25 2.10327 0.00018 -0.00043 0.00084 0.00040 2.10367 A26 2.03930 -0.00041 0.00011 -0.00190 -0.00179 2.03751 A27 2.14649 0.00056 0.00063 0.00284 0.00347 2.14996 A28 1.94190 -0.00002 0.00004 0.00092 0.00095 1.94285 A29 2.07567 -0.00007 -0.00085 0.00047 -0.00039 2.07529 A30 2.10771 0.00004 0.00083 -0.00274 -0.00190 2.10582 A31 2.10168 -0.00013 -0.00039 -0.00046 -0.00086 2.10082 A32 2.08319 0.00014 -0.00018 0.00099 0.00082 2.08401 A33 2.09824 -0.00001 0.00058 -0.00054 0.00004 2.09828 A34 2.11143 -0.00007 -0.00093 -0.00052 -0.00145 2.10998 A35 2.07499 -0.00007 -0.00009 -0.00060 -0.00069 2.07429 A36 2.08033 0.00013 0.00131 0.00037 0.00168 2.08201 A37 2.00434 0.00050 0.00138 0.00231 0.00368 2.00802 A38 2.07071 -0.00021 0.00006 -0.00142 -0.00138 2.06933 A39 2.18693 -0.00029 -0.00009 -0.00205 -0.00217 2.18476 A40 2.17071 -0.00065 -0.00429 -0.00104 -0.00532 2.16539 A41 2.06432 0.00050 -0.00032 0.00072 0.00039 2.06471 A42 2.13598 -0.00076 -0.00203 -0.00133 -0.00338 2.13260 A43 2.07190 0.00028 0.00301 0.00091 0.00391 2.07581 A44 2.18246 -0.00043 0.00017 0.00028 0.00046 2.18292 A45 2.03138 0.00039 -0.00166 0.00219 0.00052 2.03191 A46 2.13311 -0.00025 -0.00260 0.00101 -0.00160 2.13151 A47 1.93964 0.00009 -0.00011 -0.00173 -0.00184 1.93780 A48 1.94788 0.00001 0.00202 -0.00157 0.00044 1.94832 A49 1.99168 0.00031 -0.00083 0.00201 0.00117 1.99285 A50 2.19260 0.00004 0.00001 0.00003 0.00004 2.19264 A51 2.09883 -0.00035 0.00081 -0.00200 -0.00119 2.09764 A52 1.93097 0.00025 -0.00110 0.00209 0.00098 1.93195 A53 2.10098 -0.00010 -0.00069 -0.00054 -0.00123 2.09975 A54 2.25123 -0.00014 0.00179 -0.00155 0.00024 2.25147 A55 1.99767 -0.00020 0.00095 -0.00148 -0.00053 1.99714 A56 2.07918 -0.00015 0.00065 -0.00091 -0.00026 2.07892 A57 2.20630 0.00035 -0.00160 0.00239 0.00080 2.20710 A58 2.11506 0.00031 -0.00143 0.00209 0.00066 2.11572 A59 2.08812 -0.00014 0.00062 -0.00085 -0.00023 2.08788 A60 2.08000 -0.00017 0.00081 -0.00123 -0.00042 2.07958 A61 2.10608 0.00012 -0.00056 0.00080 0.00025 2.10632 A62 2.10166 -0.00016 0.00119 -0.00146 -0.00027 2.10138 A63 2.07542 0.00004 -0.00063 0.00065 0.00003 2.07544 A64 2.08622 0.00020 -0.00110 0.00138 0.00028 2.08650 A65 2.10157 0.00008 -0.00103 0.00122 0.00020 2.10177 A66 2.09539 -0.00028 0.00213 -0.00261 -0.00048 2.09491 A67 2.10188 -0.00044 0.00235 -0.00299 -0.00064 2.10124 A68 2.09014 0.00025 -0.00087 0.00138 0.00051 2.09065 A69 2.09116 0.00019 -0.00148 0.00162 0.00013 2.09130 A70 2.08600 0.00028 -0.00180 0.00213 0.00034 2.08634 A71 2.09490 -0.00028 0.00227 -0.00265 -0.00037 2.09453 A72 2.10228 0.00001 -0.00048 0.00051 0.00003 2.10232 A73 2.10618 0.00001 0.00028 -0.00009 0.00019 2.10637 A74 2.07950 -0.00020 0.00176 -0.00210 -0.00034 2.07916 A75 2.09751 0.00019 -0.00204 0.00219 0.00015 2.09766 A76 3.14503 -0.00028 0.00161 -0.01143 -0.00982 3.13521 A77 3.14152 0.00000 -0.00004 0.00022 0.00018 3.14170 D1 0.01205 -0.00013 0.00039 -0.00508 -0.00468 0.00737 D2 3.14011 -0.00007 -0.00050 -0.00229 -0.00278 3.13733 D3 -0.01347 0.00012 -0.00028 0.00497 0.00469 -0.00879 D4 3.12678 0.00003 0.00055 0.00084 0.00138 3.12816 D5 -0.87805 -0.00019 -0.00341 -0.00495 -0.00835 -0.88641 D6 1.67210 -0.00001 -0.00640 -0.00082 -0.00721 1.66489 D7 2.89078 -0.00009 -0.00689 -0.00023 -0.00712 2.88365 D8 -0.00715 -0.00000 0.00026 -0.00075 -0.00049 -0.00764 D9 3.13403 0.00002 -0.00009 0.00049 0.00040 3.13444 D10 0.00677 -0.00006 -0.00015 -0.00087 -0.00102 0.00575 D11 -3.13589 0.00011 -0.00513 0.00661 0.00146 -3.13443 D12 0.00003 -0.00009 0.00014 -0.00242 -0.00228 -0.00225 D13 3.13343 -0.00006 -0.00036 -0.00141 -0.00178 3.13165 D14 0.00451 0.00006 -0.00025 0.00198 0.00174 0.00624 D15 -3.13668 0.00003 0.00009 0.00077 0.00086 -3.13583 D16 -0.00454 0.00010 0.00001 0.00215 0.00216 -0.00238 D17 3.13806 -0.00006 0.00475 -0.00493 -0.00019 3.13787 D18 -3.13684 0.00006 0.00056 0.00101 0.00157 -3.13527 D19 0.00576 -0.00010 0.00530 -0.00607 -0.00078 0.00498 D20 -0.84541 0.00009 0.00904 0.00207 0.01111 -0.83430 D21 -2.99864 0.00003 0.00815 0.00297 0.01112 -2.98752 D22 1.20959 0.00005 0.00903 0.00288 0.01191 1.22150 D23 2.28606 0.00013 0.00844 0.00330 0.01174 2.29781 D24 0.13283 0.00007 0.00755 0.00420 0.01175 0.14459 D25 -1.94212 0.00009 0.00843 0.00411 0.01254 -1.92958 D26 -0.00701 0.00009 -0.00037 0.00364 0.00327 -0.00374 D27 -3.13586 0.00004 0.00047 0.00100 0.00147 -3.13439 D28 -0.00383 0.00001 0.00015 0.00035 0.00049 -0.00334 D29 -3.13774 -0.00001 0.00026 -0.00055 -0.00029 -3.13802 D30 1.19364 -0.00009 0.00158 0.00316 0.00474 1.19838 D31 -1.31442 -0.00016 0.00515 -0.00202 0.00314 -1.31128 D32 -2.61597 -0.00019 0.00571 -0.00283 0.00289 -2.61308 D33 -2.98035 0.00005 0.00208 0.00277 0.00484 -2.97551 D34 0.79478 -0.00002 0.00565 -0.00241 0.00324 0.79803 D35 -0.50677 -0.00004 0.00620 -0.00322 0.00299 -0.50378 D36 -0.87967 0.00010 0.00076 0.00377 0.00452 -0.87514 D37 2.89546 0.00003 0.00433 -0.00141 0.00292 2.89839 D38 1.59391 0.00000 0.00489 -0.00222 0.00267 1.59659 D39 -0.03884 0.00007 0.00324 -0.00474 -0.00151 -0.04035 D40 -2.55892 -0.00012 0.00183 -0.00829 -0.00647 -2.56539 D41 2.46150 -0.00011 0.00146 -0.00192 -0.00046 2.46104 D42 -0.05858 -0.00029 0.00005 -0.00547 -0.00542 -0.06400 D43 0.07696 -0.00005 0.00068 -0.00372 -0.00303 0.07393 D44 2.66391 -0.00009 0.00235 -0.00224 0.00011 2.66401 D45 -2.39065 0.00034 -0.00431 0.00300 -0.00131 -2.39196 D46 0.19630 0.00031 -0.00265 0.00448 0.00183 0.19813 D47 -2.89642 -0.00020 -0.00023 0.00097 0.00075 -2.89567 D48 0.25799 -0.00017 -0.00126 0.00259 0.00133 0.25932 D49 -0.30648 0.00018 0.00123 0.00493 0.00616 -0.30031 D50 2.84794 0.00022 0.00020 0.00655 0.00674 2.85468 D51 2.26557 0.00010 0.00156 0.00183 0.00340 2.26897 D52 -0.86320 0.00014 0.00053 0.00344 0.00397 -0.85922 D53 0.10673 -0.00010 -0.00263 -0.00327 -0.00590 0.10083 D54 3.09347 -0.00004 0.00162 -0.00127 0.00036 3.09383 D55 -2.44352 -0.00014 -0.00398 -0.00571 -0.00970 -2.45322 D56 0.54322 -0.00008 0.00027 -0.00372 -0.00344 0.53978 D57 1.27954 -0.00002 -0.00369 -0.00376 -0.00746 1.27208 D58 -2.01691 0.00004 0.00056 -0.00177 -0.00120 -2.01811 D59 -0.19018 -0.00022 -0.00142 -0.00300 -0.00442 -0.19460 D60 -2.55073 -0.00006 -0.00157 0.00065 -0.00093 -2.55166 D61 2.32674 -0.00033 -0.00139 -0.00507 -0.00645 2.32029 D62 -0.03381 -0.00017 -0.00154 -0.00141 -0.00296 -0.03677 D63 3.13480 0.00007 -0.00166 0.00332 0.00164 3.13645 D64 -0.20275 0.00000 0.00004 -0.00121 -0.00117 -0.20392 D65 -0.01972 0.00003 -0.00063 0.00170 0.00107 -0.01865 D66 2.92591 -0.00003 0.00108 -0.00282 -0.00175 2.92416 D67 -2.81868 -0.00008 -0.00037 -0.00746 -0.00784 -2.82652 D68 0.53098 -0.00004 -0.00658 -0.00160 -0.00819 0.52279 D69 0.51475 -0.00001 -0.00194 -0.00304 -0.00499 0.50976 D70 -2.41878 0.00002 -0.00815 0.00283 -0.00533 -2.42411 D71 -0.27977 0.00015 0.00332 0.00442 0.00772 -0.27205 D72 2.63782 0.00013 0.01005 -0.00176 0.00826 2.64608 D73 2.72049 0.00011 0.00229 0.00139 0.00367 2.72417 D74 -0.25955 -0.00007 -0.00235 -0.00089 -0.00323 -0.26279 D75 -0.14367 0.00002 0.00414 0.00217 0.00631 -0.13736 D76 2.98362 0.00008 0.00319 0.00514 0.00834 2.99195 D77 1.17275 0.00008 0.00420 0.00349 0.00769 1.18043 D78 -1.98315 0.00013 0.00325 0.00646 0.00971 -1.97344 D79 -2.75309 -0.00006 0.00352 -0.00024 0.00328 -2.74981 D80 0.37420 0.00000 0.00257 0.00273 0.00531 0.37950 D81 0.01283 -0.00010 0.00014 -0.00414 -0.00400 0.00883 D82 -3.13711 -0.00008 0.00003 -0.00319 -0.00315 -3.14026 D83 -3.12728 0.00000 -0.00077 0.00045 -0.00032 -3.12760 D84 0.00597 0.00002 -0.00088 0.00140 0.00052 0.00649 D85 -3.01601 0.00001 -0.00046 0.00056 0.00010 -3.01591 D86 0.12636 0.00001 -0.00046 0.00033 -0.00013 0.12623 D87 0.13428 -0.00001 -0.00034 -0.00043 -0.00078 0.13350 D88 -3.00654 -0.00001 -0.00034 -0.00066 -0.00100 -3.00754 D89 -3.13339 -0.00001 0.00030 -0.00044 -0.00014 -3.13353 D90 0.01682 0.00000 -0.00025 0.00036 0.00011 0.01692 D91 0.00744 -0.00000 0.00030 -0.00022 0.00008 0.00752 D92 -3.12554 0.00001 -0.00025 0.00058 0.00033 -3.12521 D93 3.13505 0.00001 -0.00017 0.00031 0.00014 3.13519 D94 -0.00510 0.00000 -0.00002 0.00019 0.00017 -0.00494 D95 -0.00579 0.00000 -0.00017 0.00009 -0.00008 -0.00587 D96 3.13724 -0.00000 -0.00002 -0.00004 -0.00006 3.13719 D97 -0.00387 -0.00000 -0.00014 0.00006 -0.00009 -0.00396 D98 -3.14123 0.00001 -0.00042 0.00054 0.00013 -3.14111 D99 3.12923 -0.00001 0.00041 -0.00074 -0.00033 3.12890 D100 -0.00813 -0.00000 0.00013 -0.00025 -0.00012 -0.00825 D101 -0.00141 0.00000 -0.00015 0.00023 0.00009 -0.00132 D102 -3.14032 0.00000 -0.00005 0.00001 -0.00004 -3.14036 D103 3.13596 -0.00000 0.00012 -0.00024 -0.00012 3.13584 D104 -0.00295 -0.00001 0.00022 -0.00047 -0.00025 -0.00319 D105 0.00303 -0.00000 0.00027 -0.00036 -0.00009 0.00295 D106 -3.13996 -0.00000 0.00020 -0.00017 0.00003 -3.13993 D107 -3.14124 -0.00000 0.00017 -0.00014 0.00004 -3.14121 D108 -0.00105 0.00000 0.00010 0.00005 0.00015 -0.00090 D109 0.00061 0.00000 -0.00011 0.00020 0.00008 0.00070 D110 3.14075 0.00000 -0.00027 0.00032 0.00006 3.14081 D111 -3.13957 -0.00000 -0.00004 0.00001 -0.00003 -3.13961 D112 0.00057 0.00000 -0.00019 0.00013 -0.00006 0.00051 Item Value Threshold Converged? Maximum Force 0.001052 0.000002 NO RMS Force 0.000227 0.000001 NO Maximum Displacement 0.052332 0.000006 NO RMS Displacement 0.010845 0.000004 NO Predicted change in Energy=-3.157490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.593320 5.327723 7.270913 2 9 0 -1.131464 7.949987 3.844653 3 9 0 3.866472 9.619402 3.830038 4 8 0 3.101254 5.631808 4.902382 5 1 0 3.263492 5.382117 3.972035 6 7 0 5.305191 7.417630 0.959459 7 7 0 4.390770 6.022459 2.472653 8 7 0 4.968491 7.073797 3.091570 9 7 0 2.042094 7.551795 8.472613 10 7 0 -0.352017 9.379623 15.470821 11 6 0 4.614504 6.275310 1.195719 12 6 0 5.505533 7.893918 2.177297 13 6 0 4.930620 7.181453 4.542704 14 6 0 3.525086 6.935805 5.055533 15 6 0 2.409160 8.012578 4.909857 16 6 0 1.048896 7.523323 4.574933 17 6 0 0.100926 8.382013 4.156088 18 6 0 0.333629 9.813686 4.276461 19 6 0 1.622778 10.188251 4.210573 20 6 0 2.650115 9.352510 4.346745 21 6 0 3.052881 7.591400 6.284946 22 6 0 2.268976 6.933353 7.350793 23 6 0 0.968142 5.543674 8.852040 24 6 0 1.305163 6.776288 9.341010 25 6 0 0.949363 7.321479 10.664837 26 6 0 0.332829 6.522791 11.637664 27 6 0 -0.005232 7.049050 12.874356 28 6 0 0.277401 8.391588 13.154112 29 6 0 0.898187 9.198995 12.194878 30 6 0 1.230074 8.661637 10.960001 31 6 0 -0.069756 8.942481 14.436115 32 1 0 4.267367 5.612657 0.416449 33 1 0 6.019687 8.806150 2.442582 34 1 0 0.821265 6.470059 4.682385 35 1 0 -0.487860 10.448768 4.601801 36 1 0 3.679502 8.384249 6.680670 37 1 0 0.391717 4.760450 9.321878 38 1 0 0.120067 5.478812 11.436252 39 1 0 -0.481505 6.427418 13.623758 40 1 0 1.115519 10.237193 12.418654 41 1 0 1.710373 9.277524 10.209237 42 1 0 5.306785 8.163339 4.818981 43 1 0 5.575204 6.411459 4.974553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.102938 0.000000 3 F 5.951920 5.269395 0.000000 4 O 2.824230 4.940511 4.199570 0.000000 5 H 3.697977 5.091740 4.282328 0.976838 0.000000 6 N 7.614470 7.073773 3.893319 4.857276 4.169827 7 N 5.597472 6.007729 3.880127 2.778317 1.982155 8 N 5.648669 6.208405 2.870521 2.974045 2.558128 9 N 2.567484 5.625659 5.399709 4.189835 5.143395 10 N 9.350974 11.739642 12.383899 11.732992 12.699371 11 C 6.850800 6.545039 4.322284 4.055042 3.214181 12 C 6.916336 6.843460 2.897476 4.280629 3.815360 13 C 4.692229 6.150348 2.753888 2.424324 2.518449 14 C 3.350457 4.917139 2.969861 1.379673 1.912157 15 C 3.667237 3.697918 2.423149 2.479338 2.920397 16 C 3.519285 2.338658 3.589868 2.810201 3.138898 17 C 4.610646 1.342544 3.977031 4.137941 4.362920 18 C 5.538721 2.409633 3.566233 5.053675 5.321238 19 C 5.743804 3.567852 2.345754 4.840007 5.084070 20 C 5.085910 4.064419 1.348237 3.788916 4.034930 21 C 2.868219 4.857196 3.286533 2.398713 3.205440 22 C 1.743829 4.988943 4.707714 2.895069 3.848558 23 C 1.713897 5.939075 7.087480 4.489737 5.395293 24 C 2.542966 6.125738 6.709278 4.923129 5.882572 25 C 3.988541 7.158197 7.778461 6.378990 7.342337 26 C 4.699525 8.056803 9.112335 7.336352 8.285637 27 C 6.075928 9.144159 10.168407 8.672440 9.628839 28 C 6.762465 9.425812 10.066146 9.147764 10.113565 29 C 6.302014 8.683650 8.885831 8.411827 9.369011 30 C 4.985609 7.530703 7.661871 7.026801 7.982587 31 C 8.195877 10.690713 11.333180 10.578654 11.544856 32 H 7.363111 6.809043 5.278951 4.635060 3.701771 33 H 7.416533 7.337423 2.687517 4.964304 4.654013 34 H 2.932828 2.589427 4.462975 2.439143 2.766349 35 H 6.138450 2.689128 4.499297 6.014582 6.335629 36 H 3.747385 5.601515 3.112341 3.327554 4.064796 37 H 2.443789 6.518683 8.114409 5.256692 6.103637 38 H 4.420785 8.081176 9.435810 7.183477 8.099691 39 H 6.772951 9.918244 11.180814 9.462112 10.405451 40 H 7.129546 9.153892 9.039564 9.035877 9.976518 41 H 4.924264 7.095515 6.742390 6.586995 7.515920 42 H 5.276601 6.515051 2.274342 3.358567 3.553528 43 H 4.722622 6.973029 3.810587 2.594897 2.721874 6 7 8 9 10 6 N 0.000000 7 N 2.252204 0.000000 8 N 2.185746 1.349864 0.000000 9 N 8.192269 6.622286 6.143932 0.000000 10 N 15.698185 14.237870 13.670058 7.618900 0.000000 11 C 1.355640 1.320814 2.087376 7.823036 15.429894 12 C 1.322920 2.198248 1.340488 7.193292 14.602602 13 C 3.610502 2.433068 1.455614 4.891310 12.335394 14 C 4.492076 2.873130 2.441231 3.775599 11.379033 15 C 4.934228 3.718510 3.276836 3.611133 11.001221 16 C 5.585595 4.223778 4.214933 4.022332 11.141309 17 C 6.183271 5.177278 5.151487 4.805183 11.367654 18 C 6.438944 5.838451 5.512976 5.063862 11.223735 19 C 5.639702 5.294901 4.705932 5.029087 11.460667 20 C 4.718781 4.198969 3.484662 4.542582 11.522091 21 C 5.784800 4.334179 3.759671 2.410216 9.958482 22 C 7.092409 5.397036 5.044610 1.300932 8.876299 23 C 9.198616 7.255357 7.178237 2.308655 7.763091 24 C 9.309239 7.567269 7.250102 1.377894 6.862811 25 C 10.638460 8.980124 8.577243 2.460275 5.387673 26 C 11.813093 10.035669 9.738002 3.741388 4.829451 27 C 13.049951 11.339055 10.974581 4.880537 3.506203 28 C 13.226368 11.688719 11.180234 5.073049 2.596059 29 C 12.199573 10.807876 10.195786 4.228126 3.511045 30 C 10.870370 9.433469 8.854896 2.842222 4.833841 31 C 14.588881 13.097604 12.552872 6.477443 1.158180 32 H 2.151713 2.100272 3.127744 8.579853 16.191444 33 H 2.153635 3.225401 2.127733 7.331843 14.514217 34 H 5.904546 4.221922 4.482709 4.126306 11.235324 35 H 7.484243 6.922898 6.591130 5.456767 10.922322 36 H 6.025734 4.877640 4.032421 2.566153 9.721659 37 H 10.056484 8.031001 8.069397 3.352104 7.726538 38 H 11.849375 9.943871 9.781866 4.095681 5.631780 39 H 13.958898 12.175804 11.876331 5.845261 3.484813 40 H 12.522636 11.287790 10.575772 4.862216 3.493539 41 H 10.096549 8.811056 8.132215 2.470636 5.652268 42 H 3.930902 3.305709 2.070143 4.937734 12.122833 43 H 4.148043 2.795302 2.086244 5.100946 12.414249 11 12 13 14 15 11 C 0.000000 12 C 2.092204 0.000000 13 C 3.481857 2.536391 0.000000 14 C 4.064633 3.622760 1.516199 0.000000 15 C 4.655799 4.131403 2.680174 1.557547 0.000000 16 C 5.068549 5.074211 3.896882 2.589917 1.483867 17 C 5.794339 5.776126 4.991669 3.824316 2.456134 18 C 6.351139 5.902592 5.303947 4.367442 2.820108 19 C 5.775022 4.947117 4.482518 3.861495 2.416806 20 C 4.822546 3.871358 3.154773 2.666162 1.473286 21 C 5.483702 4.793725 2.594103 1.471136 1.575639 22 C 6.619627 6.177625 3.877018 2.616494 2.672554 23 C 8.511786 8.406174 6.078975 4.784293 4.869581 24 C 8.806161 8.379199 6.027589 4.828956 4.730997 25 C 10.207444 9.650114 7.304144 6.184447 5.977325 26 C 11.288410 10.869011 8.480093 7.327042 7.196804 27 C 12.582973 12.062728 9.684864 8.579626 8.378002 28 C 12.895435 12.168463 9.862719 8.846115 8.523836 29 C 11.972487 11.103278 8.881822 7.936805 7.534066 30 C 10.606136 9.798205 7.554249 6.565692 6.198044 31 C 14.295599 13.507847 11.224284 10.244265 9.887331 32 H 1.080221 3.136526 4.463968 4.880861 5.422479 33 H 3.151881 1.080230 2.869881 4.068013 4.444447 34 H 5.155912 5.499565 4.172816 2.768901 2.225426 35 H 7.419789 6.951708 6.327619 5.352618 3.797716 36 H 5.950339 4.884177 2.753709 2.182408 2.210812 37 H 9.282306 9.328171 7.021638 5.722926 5.840577 38 H 11.211730 10.980174 8.576795 7.377707 7.365714 39 H 13.433116 13.000643 10.598359 9.472366 9.316691 40 H 12.405389 11.386331 9.269473 8.421445 7.937534 41 H 9.934323 8.990532 6.846393 5.944535 5.492888 42 H 4.143903 2.662815 1.087166 2.176522 2.902968 43 H 3.901418 3.166572 1.093102 2.117658 3.548464 16 17 18 19 20 16 C 0.000000 17 C 1.345893 0.000000 18 C 2.417944 1.455447 0.000000 19 C 2.750262 2.362519 1.344078 0.000000 20 C 2.441699 2.734333 2.362991 1.331326 0.000000 21 C 2.635286 3.724398 4.045603 3.618267 2.649595 22 C 3.089022 4.123735 4.636098 4.568689 3.875808 23 C 4.713722 5.555195 6.290591 6.598778 6.134651 24 C 4.831068 5.559852 5.984925 6.169583 5.778278 25 C 6.094061 6.648939 6.884880 7.094322 6.850980 26 C 7.169099 7.712617 8.063331 8.382199 8.156875 27 C 8.379531 8.820219 9.037801 9.357679 9.223717 28 C 8.657447 8.999759 8.991007 9.220896 9.171851 29 C 7.803470 8.119435 7.962280 8.077920 8.042761 30 C 6.488272 6.902636 6.841092 6.931056 6.799188 31 C 10.025382 10.296708 10.204915 10.439268 10.457590 32 H 5.594836 6.246076 6.929836 6.505789 5.661205 33 H 5.558896 6.176385 6.058836 4.936477 3.908755 34 H 1.082925 2.109845 3.403293 3.832752 3.430142 35 H 3.304629 2.194722 1.088127 2.162342 3.333725 36 H 3.477846 4.379467 4.361007 3.685909 2.728438 37 H 5.531622 6.315510 7.141065 7.556585 7.137179 38 H 7.219449 7.837711 8.372535 8.754850 8.465682 39 H 9.242530 9.684856 9.975130 10.352774 10.218912 40 H 8.300210 8.528838 8.190605 8.223886 8.263979 41 H 5.938026 6.327153 6.113979 6.068037 5.937807 42 H 4.312633 5.252449 5.267851 4.247628 2.948734 43 H 4.677969 5.875430 6.287812 5.519918 4.195243 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889638 2.424277 0.000000 24 C 3.613647 2.216882 1.368215 0.000000 25 C 4.866322 3.588162 2.539129 1.475244 0.000000 26 C 6.098540 4.721704 3.020263 2.506853 1.401574 27 C 7.284677 5.974543 4.403708 3.778369 2.422281 28 C 7.451780 6.306451 5.205339 4.266760 2.791622 29 C 6.492639 5.520630 4.953870 3.765594 2.422542 30 C 5.130708 4.134327 3.772771 2.486224 1.400694 31 C 8.832770 7.727098 6.618988 5.704637 4.229514 32 H 6.311075 7.336412 9.058082 9.475045 10.906819 33 H 5.004131 6.454901 8.788800 8.598569 9.773326 34 H 2.967443 3.070979 4.273849 4.693689 6.044093 35 H 4.851224 5.245497 6.651648 6.257966 6.971797 36 H 1.085294 2.131607 4.487225 3.911577 4.945374 37 H 4.931432 3.482927 1.080024 2.213222 2.945059 38 H 6.292882 4.839883 2.720586 2.734581 2.162923 39 H 8.228298 6.868130 5.064758 4.653582 3.406162 40 H 6.955283 6.158655 5.896743 4.635269 3.406592 41 H 4.477209 3.738700 4.041599 2.678468 2.147747 42 H 2.748864 4.141404 6.477039 6.195614 7.339611 43 H 3.077581 4.104879 6.083829 6.118193 7.389578 26 27 28 29 30 26 C 0.000000 27 C 1.385872 0.000000 28 C 2.407299 1.400198 0.000000 29 C 2.791448 2.429016 1.399075 0.000000 30 C 2.416390 2.791268 2.407205 1.387020 0.000000 31 C 3.721331 2.455267 1.437891 2.454761 3.721801 32 H 11.925796 13.248313 13.634161 12.764975 11.388060 33 H 11.050050 12.174111 12.160698 11.022312 9.772804 34 H 6.972607 8.253891 8.703920 7.993157 6.661727 35 H 8.098777 8.956907 8.829475 7.819071 6.824356 36 H 6.263947 7.329514 7.312988 6.229447 4.938553 37 H 2.910700 4.244450 5.280553 5.311432 4.313415 38 H 1.084310 2.132954 3.385272 3.875661 3.404308 39 H 2.148675 1.083912 2.157422 3.409822 3.875157 40 H 3.875479 3.409987 2.156293 1.084050 2.150155 41 H 3.395082 3.874565 3.392724 2.146761 1.083350 42 H 8.598027 9.713302 9.737618 8.655182 7.387827 43 H 8.478911 9.693022 9.944486 9.043115 7.731043 31 32 33 34 35 31 C 0.000000 32 H 15.048236 0.000000 33 H 13.451570 4.168242 0.000000 34 H 10.101586 5.550583 6.123531 0.000000 35 H 9.957782 7.969776 7.050432 4.189323 0.000000 36 H 8.632235 6.875157 4.859615 3.978290 5.094197 37 H 6.622518 9.749544 9.765575 4.963081 7.443772 38 H 4.586090 11.775146 11.258898 6.862140 8.472293 39 H 2.674884 14.058757 13.150763 9.035883 9.877601 40 H 2.674192 13.242863 11.208066 8.609747 7.982404 41 H 4.598652 10.764208 8.894566 6.262465 6.135746 42 H 11.045520 5.193136 2.562949 4.796431 6.232838 43 H 11.304547 4.808829 3.513259 4.763269 7.293802 36 37 38 39 40 36 H 0.000000 37 H 5.560344 0.000000 38 H 6.612617 2.249536 0.000000 39 H 8.327643 4.695473 2.459050 0.000000 40 H 6.552241 6.333137 4.959661 4.303156 0.000000 41 H 4.138381 4.788550 4.297075 4.958466 2.481197 42 H 2.482486 7.484225 8.825928 10.679037 8.923150 43 H 3.224348 6.963735 8.507755 10.559011 9.483652 41 42 43 41 H 0.000000 42 H 6.574987 0.000000 43 H 7.110074 1.779138 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262329 0.0636991 0.0617800 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8763342738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.010519 -0.003154 0.002266 Rot= 1.000000 0.000039 0.000061 -0.000305 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2485 2402. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1798 1305. Error on total polarization charges = 0.01005 SCF Done: E(RM062X) = -1754.22367595 A.U. after 11 cycles NFock= 11 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 0.000241761 0.000029780 0.000080856 2 9 0.000488932 0.000230099 0.000094305 3 9 0.000589201 -0.000052462 -0.000152211 4 8 0.000173759 0.000249056 0.000306997 5 1 -0.000015962 -0.000169489 -0.000802786 6 7 -0.000276818 -0.000274622 0.001155444 7 7 -0.000315055 -0.000019028 -0.000125114 8 7 -0.000071411 0.000286385 0.000877242 9 7 0.000011455 -0.000311196 -0.000281734 10 7 0.000180917 0.000098336 -0.000397152 11 6 0.000075212 -0.000140542 -0.000509089 12 6 0.000327836 0.000219049 -0.000676584 13 6 0.000136295 -0.000153595 -0.000338090 14 6 -0.000206910 0.000055664 0.000208543 15 6 -0.000246465 0.000248274 -0.000334792 16 6 0.000413880 -0.000253316 0.000068492 17 6 -0.000808746 0.000119941 -0.000155161 18 6 0.000391256 -0.000742456 0.000073879 19 6 0.000080943 0.000567129 -0.000120344 20 6 -0.000621325 -0.000296232 0.000239666 21 6 0.000189130 -0.000056693 0.000079609 22 6 -0.000123322 0.000185893 0.000185503 23 6 -0.000078521 0.000121680 -0.000101036 24 6 -0.000016831 -0.000010124 0.000133630 25 6 0.000004802 -0.000187489 0.000012329 26 6 0.000024969 0.000348381 0.000145084 27 6 0.000158483 -0.000010406 -0.000392476 28 6 0.000078455 0.000467712 0.000148168 29 6 -0.000036386 -0.000537885 -0.000306855 30 6 -0.000003334 0.000177309 0.000111593 31 6 -0.000332214 -0.000355981 0.000603317 32 1 -0.000017088 -0.000059386 -0.000099098 33 1 -0.000058929 0.000182865 -0.000034604 34 1 -0.000095170 -0.000030204 0.000086841 35 1 -0.000118529 0.000067066 -0.000026260 36 1 -0.000009357 0.000091829 0.000092902 37 1 -0.000081492 0.000006565 0.000118477 38 1 -0.000006326 -0.000129645 -0.000087301 39 1 -0.000038047 0.000029127 0.000128644 40 1 -0.000017273 0.000080138 0.000096832 41 1 0.000032924 -0.000063242 -0.000117359 42 1 -0.000074300 0.000131422 -0.000011470 43 1 0.000069601 -0.000139706 0.000021162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155444 RMS 0.000283874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804665 RMS 0.000177764 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.53D-05 DEPred=-3.16D-05 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 5.5439D-01 1.5399D-01 Trust test= 8.02D-01 RLast= 5.13D-02 DXMaxT set to 3.30D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00387 0.00996 0.01041 0.01103 0.01173 Eigenvalues --- 0.01435 0.01538 0.01565 0.01574 0.01640 Eigenvalues --- 0.01767 0.01787 0.01838 0.01901 0.01984 Eigenvalues --- 0.02046 0.02091 0.02100 0.02106 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02213 Eigenvalues --- 0.02213 0.02311 0.02376 0.02382 0.02480 Eigenvalues --- 0.02503 0.02556 0.02586 0.02607 0.02706 Eigenvalues --- 0.02956 0.03465 0.04615 0.05227 0.05747 Eigenvalues --- 0.06637 0.09202 0.09291 0.11362 0.12678 Eigenvalues --- 0.13135 0.15715 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16086 Eigenvalues --- 0.16125 0.17801 0.18061 0.20450 0.20802 Eigenvalues --- 0.22011 0.22638 0.23009 0.23184 0.23416 Eigenvalues --- 0.23727 0.24149 0.24289 0.24497 0.24632 Eigenvalues --- 0.24887 0.24993 0.24999 0.25000 0.25112 Eigenvalues --- 0.28992 0.29821 0.30385 0.30692 0.31381 Eigenvalues --- 0.33041 0.33393 0.33961 0.34333 0.34920 Eigenvalues --- 0.34992 0.35054 0.35140 0.35234 0.35267 Eigenvalues --- 0.35379 0.35436 0.35501 0.35530 0.35629 Eigenvalues --- 0.35914 0.35935 0.36036 0.39728 0.41054 Eigenvalues --- 0.41852 0.42465 0.43002 0.45757 0.45925 Eigenvalues --- 0.46693 0.47823 0.48069 0.48416 0.48795 Eigenvalues --- 0.49692 0.51391 0.51799 0.53412 0.54669 Eigenvalues --- 0.55029 0.56446 0.58411 0.58879 0.61166 Eigenvalues --- 0.62100 0.65327 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.01884792D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05922 0.70407 -0.36301 -0.35581 -0.04447 Iteration 1 RMS(Cart)= 0.00965436 RMS(Int)= 0.00002714 Iteration 2 RMS(Cart)= 0.00004460 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 -0.00005 -0.00036 -0.00009 -0.00045 3.29491 R2 3.23880 0.00011 -0.00035 0.00047 0.00012 3.23891 R3 2.53704 -0.00054 0.00155 -0.00132 0.00023 2.53727 R4 2.54780 0.00058 -0.00110 0.00116 0.00006 2.54786 R5 1.84596 0.00080 -0.00138 0.00199 0.00061 1.84657 R6 2.60720 -0.00007 -0.00078 0.00010 -0.00068 2.60652 R7 2.56179 -0.00022 0.00040 -0.00072 -0.00031 2.56148 R8 2.49996 -0.00047 0.00097 -0.00105 -0.00007 2.49988 R9 2.55087 0.00048 -0.00139 0.00121 -0.00018 2.55069 R10 2.49598 0.00001 0.00014 0.00003 0.00017 2.49615 R11 2.53316 0.00023 -0.00082 0.00072 -0.00010 2.53306 R12 2.75071 -0.00061 0.00093 -0.00136 -0.00043 2.75028 R13 2.45841 -0.00032 0.00060 -0.00064 -0.00004 2.45837 R14 2.60384 -0.00004 -0.00027 -0.00023 -0.00050 2.60334 R15 2.18864 -0.00036 0.00020 -0.00033 -0.00013 2.18851 R16 2.04132 0.00011 -0.00025 0.00036 0.00011 2.04143 R17 2.04134 0.00012 -0.00015 0.00031 0.00015 2.04149 R18 2.86520 -0.00027 -0.00059 -0.00002 -0.00061 2.86459 R19 2.05445 0.00009 0.00005 -0.00001 0.00004 2.05448 R20 2.06566 0.00015 -0.00020 0.00056 0.00036 2.06603 R21 2.94334 -0.00034 0.00198 -0.00031 0.00166 2.94500 R22 2.78004 0.00017 -0.00089 0.00041 -0.00050 2.77955 R23 2.80410 -0.00016 -0.00123 0.00024 -0.00099 2.80311 R24 2.78411 -0.00020 -0.00272 0.00149 -0.00122 2.78289 R25 2.97753 0.00019 0.00173 0.00021 0.00195 2.97948 R26 2.54337 0.00015 -0.00005 0.00016 0.00010 2.54347 R27 2.04643 0.00006 -0.00019 0.00023 0.00003 2.04647 R28 2.75040 -0.00021 -0.00115 -0.00026 -0.00141 2.74898 R29 2.53994 0.00008 0.00192 -0.00077 0.00115 2.54109 R30 2.05626 0.00012 -0.00013 0.00030 0.00017 2.05643 R31 2.51584 -0.00000 0.00206 -0.00081 0.00126 2.51710 R32 2.79243 0.00007 -0.00007 0.00002 -0.00005 2.79237 R33 2.05091 0.00010 -0.00020 0.00035 0.00015 2.05106 R34 2.58555 -0.00012 0.00022 -0.00021 0.00001 2.58556 R35 2.04095 0.00009 -0.00019 0.00026 0.00007 2.04102 R36 2.78781 -0.00008 0.00025 -0.00028 -0.00003 2.78778 R37 2.64859 -0.00017 0.00027 -0.00050 -0.00023 2.64836 R38 2.64693 -0.00006 -0.00026 -0.00022 -0.00048 2.64645 R39 2.61892 -0.00012 0.00033 -0.00019 0.00013 2.61905 R40 2.04905 0.00014 -0.00030 0.00046 0.00016 2.04921 R41 2.64599 -0.00004 -0.00011 -0.00017 -0.00028 2.64571 R42 2.04830 0.00009 -0.00022 0.00028 0.00006 2.04836 R43 2.64387 -0.00003 -0.00005 -0.00012 -0.00017 2.64369 R44 2.71722 0.00012 -0.00000 0.00041 0.00041 2.71763 R45 2.62109 -0.00007 0.00038 -0.00009 0.00029 2.62138 R46 2.04856 0.00010 -0.00027 0.00031 0.00003 2.04859 R47 2.04724 0.00006 -0.00007 0.00022 0.00015 2.04739 A1 1.55385 0.00003 -0.00019 -0.00011 -0.00030 1.55355 A2 1.87160 0.00003 -0.00074 0.00051 -0.00023 1.87137 A3 1.79271 0.00073 -0.00235 0.00257 0.00022 1.79293 A4 1.79433 0.00008 -0.00123 0.00115 -0.00008 1.79425 A5 1.91267 -0.00006 0.00082 -0.00065 0.00017 1.91283 A6 2.09851 -0.00024 0.00125 -0.00096 0.00028 2.09880 A7 2.27198 0.00030 -0.00208 0.00162 -0.00046 2.27152 A8 1.94892 0.00020 -0.00054 0.00062 0.00008 1.94900 A9 1.99995 -0.00040 0.00189 -0.00198 -0.00010 1.99985 A10 2.15906 0.00018 -0.00086 0.00073 -0.00012 2.15893 A11 2.12417 0.00022 -0.00103 0.00125 0.00022 2.12440 A12 1.92509 -0.00035 0.00087 -0.00107 -0.00020 1.92489 A13 2.21704 0.00012 -0.00036 0.00009 -0.00028 2.21676 A14 2.14105 0.00023 -0.00049 0.00097 0.00048 2.14153 A15 1.92765 -0.00075 0.00075 -0.00223 -0.00148 1.92617 A16 1.88719 0.00024 -0.00136 0.00135 -0.00001 1.88718 A17 1.90330 0.00021 0.00146 -0.00101 0.00044 1.90374 A18 1.96181 0.00015 -0.00090 0.00080 -0.00010 1.96171 A19 1.87433 0.00020 0.00064 0.00010 0.00074 1.87507 A20 1.90897 -0.00005 -0.00049 0.00093 0.00044 1.90941 A21 1.98270 -0.00012 0.00223 -0.00254 -0.00033 1.98238 A22 2.00747 0.00011 0.00064 -0.00108 -0.00044 2.00703 A23 1.99913 0.00025 -0.00049 0.00214 0.00163 2.00077 A24 2.11827 -0.00016 -0.00447 0.00293 -0.00154 2.11673 A25 2.10367 -0.00008 0.00061 0.00007 0.00067 2.10434 A26 2.03751 0.00001 0.00087 -0.00168 -0.00081 2.03670 A27 2.14996 -0.00026 -0.00199 0.00184 -0.00014 2.14981 A28 1.94285 0.00022 0.00076 0.00032 0.00108 1.94393 A29 2.07529 0.00001 0.00021 -0.00044 -0.00023 2.07506 A30 2.10582 -0.00017 0.00025 -0.00037 -0.00012 2.10570 A31 2.10082 -0.00020 -0.00115 0.00018 -0.00099 2.09983 A32 2.08401 0.00016 0.00064 0.00017 0.00082 2.08483 A33 2.09828 0.00004 0.00051 -0.00036 0.00017 2.09844 A34 2.10998 0.00012 -0.00127 0.00072 -0.00054 2.10944 A35 2.07429 -0.00002 -0.00023 -0.00013 -0.00036 2.07394 A36 2.08201 -0.00009 0.00153 -0.00074 0.00078 2.08279 A37 2.00802 0.00041 0.00220 0.00071 0.00290 2.01092 A38 2.06933 -0.00021 -0.00058 -0.00046 -0.00104 2.06829 A39 2.18476 -0.00017 -0.00106 -0.00023 -0.00130 2.18346 A40 2.16539 -0.00048 -0.00465 0.00046 -0.00419 2.16120 A41 2.06471 -0.00033 -0.00183 0.00111 -0.00074 2.06397 A42 2.13260 0.00016 -0.00084 -0.00065 -0.00150 2.13110 A43 2.07581 0.00016 0.00314 -0.00051 0.00261 2.07842 A44 2.18292 0.00022 0.00031 0.00037 0.00068 2.18359 A45 2.03191 -0.00003 -0.00056 0.00100 0.00044 2.03234 A46 2.13151 0.00019 -0.00097 0.00008 -0.00089 2.13062 A47 1.93780 -0.00003 -0.00143 0.00021 -0.00122 1.93658 A48 1.94832 -0.00013 0.00117 -0.00102 0.00014 1.94846 A49 1.99285 -0.00010 0.00041 -0.00017 0.00024 1.99310 A50 2.19264 0.00020 -0.00011 0.00053 0.00042 2.19306 A51 2.09764 -0.00010 -0.00032 -0.00034 -0.00067 2.09697 A52 1.93195 -0.00007 0.00018 0.00006 0.00024 1.93219 A53 2.09975 0.00015 -0.00112 0.00084 -0.00029 2.09947 A54 2.25147 -0.00008 0.00095 -0.00090 0.00005 2.25152 A55 1.99714 -0.00006 0.00011 -0.00038 -0.00026 1.99688 A56 2.07892 -0.00003 0.00013 -0.00025 -0.00012 2.07881 A57 2.20710 0.00010 -0.00025 0.00063 0.00038 2.20747 A58 2.11572 0.00011 -0.00028 0.00063 0.00036 2.11608 A59 2.08788 -0.00007 0.00015 -0.00032 -0.00016 2.08772 A60 2.07958 -0.00004 0.00012 -0.00031 -0.00019 2.07939 A61 2.10632 0.00006 -0.00010 0.00025 0.00016 2.10648 A62 2.10138 -0.00010 0.00045 -0.00068 -0.00024 2.10115 A63 2.07544 0.00004 -0.00035 0.00043 0.00008 2.07552 A64 2.08650 0.00011 -0.00041 0.00062 0.00021 2.08671 A65 2.10177 0.00006 -0.00037 0.00057 0.00020 2.10196 A66 2.09491 -0.00016 0.00078 -0.00119 -0.00041 2.09451 A67 2.10124 -0.00025 0.00081 -0.00131 -0.00050 2.10074 A68 2.09065 -0.00004 -0.00027 0.00031 0.00004 2.09069 A69 2.09130 0.00029 -0.00054 0.00100 0.00046 2.09176 A70 2.08634 0.00019 -0.00069 0.00105 0.00036 2.08670 A71 2.09453 -0.00018 0.00090 -0.00128 -0.00037 2.09416 A72 2.10232 -0.00001 -0.00022 0.00022 0.00001 2.10232 A73 2.10637 -0.00007 0.00026 -0.00030 -0.00004 2.10633 A74 2.07916 -0.00009 0.00064 -0.00088 -0.00025 2.07891 A75 2.09766 0.00016 -0.00090 0.00118 0.00028 2.09794 A76 3.13521 0.00058 0.00340 0.01129 0.01469 3.14990 A77 3.14170 -0.00001 -0.00002 -0.00025 -0.00028 3.14142 D1 0.00737 0.00010 0.00252 -0.00165 0.00087 0.00824 D2 3.13733 0.00008 0.00062 0.00019 0.00081 3.13814 D3 -0.00879 -0.00010 -0.00229 0.00143 -0.00086 -0.00965 D4 3.12816 -0.00004 -0.00093 0.00045 -0.00048 3.12768 D5 -0.88641 0.00002 -0.00292 -0.00144 -0.00436 -0.89077 D6 1.66489 -0.00028 -0.00690 -0.00143 -0.00834 1.65656 D7 2.88365 -0.00002 -0.00636 -0.00098 -0.00735 2.87631 D8 -0.00764 0.00005 -0.00030 0.00126 0.00096 -0.00668 D9 3.13444 -0.00001 -0.00094 0.00082 -0.00012 3.13432 D10 0.00575 0.00000 0.00170 -0.00190 -0.00020 0.00555 D11 -3.13443 0.00006 -0.00219 0.00345 0.00125 -3.13317 D12 -0.00225 0.00008 0.00220 -0.00111 0.00108 -0.00117 D13 3.13165 0.00005 0.00045 -0.00043 0.00001 3.13166 D14 0.00624 -0.00009 -0.00117 -0.00011 -0.00128 0.00496 D15 -3.13583 -0.00003 -0.00054 0.00031 -0.00023 -3.13606 D16 -0.00238 -0.00005 -0.00257 0.00200 -0.00057 -0.00295 D17 3.13787 -0.00011 0.00113 -0.00308 -0.00195 3.13592 D18 -3.13527 -0.00001 -0.00061 0.00125 0.00064 -3.13463 D19 0.00498 -0.00007 0.00309 -0.00383 -0.00074 0.00423 D20 -0.83430 0.00001 0.00714 0.00019 0.00733 -0.82697 D21 -2.98752 0.00014 0.00868 -0.00028 0.00840 -2.97911 D22 1.22150 -0.00006 0.00923 -0.00160 0.00763 1.22914 D23 2.29781 -0.00003 0.00500 0.00102 0.00602 2.30382 D24 0.14459 0.00010 0.00654 0.00055 0.00709 0.15167 D25 -1.92958 -0.00010 0.00709 -0.00078 0.00631 -1.92326 D26 -0.00374 -0.00007 -0.00198 0.00137 -0.00062 -0.00436 D27 -3.13439 -0.00005 -0.00021 -0.00037 -0.00057 -3.13496 D28 -0.00334 -0.00001 0.00015 -0.00022 -0.00007 -0.00341 D29 -3.13802 0.00001 0.00125 -0.00086 0.00039 -3.13763 D30 1.19838 -0.00010 0.00370 -0.00276 0.00094 1.19932 D31 -1.31128 0.00011 0.00584 -0.00109 0.00474 -1.30653 D32 -2.61308 0.00007 0.00697 -0.00252 0.00447 -2.60861 D33 -2.97551 -0.00022 0.00188 -0.00205 -0.00017 -2.97568 D34 0.79803 -0.00000 0.00402 -0.00038 0.00363 0.80166 D35 -0.50378 -0.00005 0.00515 -0.00181 0.00335 -0.50042 D36 -0.87514 -0.00005 0.00115 -0.00034 0.00080 -0.87434 D37 2.89839 0.00017 0.00329 0.00132 0.00461 2.90299 D38 1.59659 0.00012 0.00442 -0.00010 0.00433 1.60091 D39 -0.04035 0.00025 -0.00018 0.00256 0.00237 -0.03798 D40 -2.56539 0.00024 0.00014 0.00165 0.00179 -2.56360 D41 2.46104 -0.00005 -0.00186 0.00041 -0.00145 2.45959 D42 -0.06400 -0.00006 -0.00155 -0.00049 -0.00203 -0.06603 D43 0.07393 -0.00002 -0.00211 0.00196 -0.00015 0.07378 D44 2.66401 0.00004 0.00015 0.00241 0.00255 2.66657 D45 -2.39196 -0.00006 -0.00640 0.00339 -0.00301 -2.39496 D46 0.19813 -0.00000 -0.00414 0.00384 -0.00030 0.19783 D47 -2.89567 0.00015 0.00266 0.00033 0.00299 -2.89268 D48 0.25932 0.00016 0.00203 0.00157 0.00360 0.26292 D49 -0.30031 0.00001 0.00141 0.00176 0.00318 -0.29714 D50 2.85468 0.00002 0.00078 0.00300 0.00378 2.85846 D51 2.26897 0.00004 0.00347 0.00087 0.00435 2.27332 D52 -0.85922 0.00005 0.00284 0.00212 0.00495 -0.85427 D53 0.10083 -0.00001 -0.00345 -0.00110 -0.00456 0.09627 D54 3.09383 0.00000 -0.00035 -0.00159 -0.00194 3.09190 D55 -2.45322 0.00003 -0.00325 -0.00131 -0.00455 -2.45777 D56 0.53978 0.00004 -0.00015 -0.00179 -0.00193 0.53785 D57 1.27208 -0.00007 -0.00534 -0.00038 -0.00572 1.26636 D58 -2.01811 -0.00006 -0.00224 -0.00087 -0.00310 -2.02120 D59 -0.19460 -0.00007 -0.00035 -0.00213 -0.00248 -0.19707 D60 -2.55166 -0.00002 0.00070 -0.00081 -0.00012 -2.55178 D61 2.32029 0.00010 0.00208 -0.00288 -0.00080 2.31949 D62 -0.03677 0.00015 0.00312 -0.00156 0.00155 -0.03522 D63 3.13645 0.00002 0.00075 -0.00035 0.00037 3.13682 D64 -0.20392 0.00005 0.00091 -0.00123 -0.00034 -0.20426 D65 -0.01865 0.00000 0.00138 -0.00160 -0.00023 -0.01888 D66 2.92416 0.00004 0.00154 -0.00248 -0.00094 2.92322 D67 -2.82652 0.00009 -0.00324 0.00009 -0.00317 -2.82969 D68 0.52279 -0.00002 -0.00579 0.00001 -0.00579 0.51700 D69 0.50976 0.00004 -0.00327 0.00085 -0.00245 0.50731 D70 -2.42411 -0.00007 -0.00582 0.00077 -0.00507 -2.42919 D71 -0.27205 -0.00005 0.00438 -0.00087 0.00349 -0.26856 D72 2.64608 0.00006 0.00723 -0.00081 0.00640 2.65248 D73 2.72417 -0.00000 0.00073 0.00100 0.00174 2.72590 D74 -0.26279 0.00003 -0.00243 0.00135 -0.00107 -0.26386 D75 -0.13736 0.00010 0.00654 -0.00014 0.00641 -0.13095 D76 2.99195 0.00008 0.00455 0.00180 0.00636 2.99831 D77 1.18043 0.00003 0.00690 -0.00025 0.00665 1.18708 D78 -1.97344 0.00001 0.00490 0.00169 0.00660 -1.96684 D79 -2.74981 0.00002 0.00484 -0.00109 0.00375 -2.74607 D80 0.37950 0.00000 0.00284 0.00085 0.00369 0.38320 D81 0.00883 0.00008 0.00174 -0.00101 0.00072 0.00955 D82 -3.14026 0.00006 0.00055 -0.00033 0.00022 -3.14004 D83 -3.12760 0.00001 0.00023 0.00007 0.00030 -3.12730 D84 0.00649 -0.00001 -0.00095 0.00075 -0.00020 0.00629 D85 -3.01591 -0.00002 -0.00092 0.00016 -0.00076 -3.01666 D86 0.12623 -0.00001 -0.00094 0.00033 -0.00061 0.12562 D87 0.13350 0.00000 0.00032 -0.00055 -0.00023 0.13327 D88 -3.00754 0.00001 0.00029 -0.00038 -0.00009 -3.00763 D89 -3.13353 0.00000 0.00013 -0.00007 0.00006 -3.13347 D90 0.01692 0.00000 0.00001 0.00011 0.00012 0.01705 D91 0.00752 -0.00001 0.00016 -0.00024 -0.00008 0.00744 D92 -3.12521 -0.00001 0.00004 -0.00006 -0.00002 -3.12523 D93 3.13519 -0.00001 -0.00013 0.00002 -0.00012 3.13508 D94 -0.00494 -0.00001 0.00001 -0.00010 -0.00009 -0.00503 D95 -0.00587 0.00000 -0.00016 0.00018 0.00002 -0.00585 D96 3.13719 0.00000 -0.00002 0.00007 0.00005 3.13724 D97 -0.00396 0.00000 -0.00007 0.00013 0.00006 -0.00390 D98 -3.14111 0.00000 -0.00011 0.00018 0.00007 -3.14104 D99 3.12890 0.00000 0.00005 -0.00005 0.00000 3.12890 D100 -0.00825 0.00000 0.00001 -0.00000 0.00001 -0.00824 D101 -0.00132 -0.00000 -0.00003 0.00004 0.00001 -0.00131 D102 -3.14036 -0.00000 -0.00006 -0.00005 -0.00012 -3.14048 D103 3.13584 0.00000 0.00001 -0.00001 0.00000 3.13584 D104 -0.00319 -0.00000 -0.00003 -0.00010 -0.00012 -0.00332 D105 0.00295 -0.00000 0.00003 -0.00009 -0.00007 0.00288 D106 -3.13993 -0.00000 0.00010 -0.00013 -0.00003 -3.13996 D107 -3.14121 0.00000 0.00007 -0.00001 0.00006 -3.14114 D108 -0.00090 0.00000 0.00014 -0.00004 0.00010 -0.00080 D109 0.00070 0.00000 0.00007 -0.00002 0.00005 0.00075 D110 3.14081 0.00000 -0.00008 0.00010 0.00002 3.14083 D111 -3.13961 0.00000 -0.00001 0.00002 0.00001 -3.13959 D112 0.00051 0.00000 -0.00015 0.00013 -0.00001 0.00049 Item Value Threshold Converged? Maximum Force 0.000805 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.052022 0.000006 NO RMS Displacement 0.009655 0.000004 NO Predicted change in Energy=-2.023871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604579 5.318525 7.276519 2 9 0 -1.126018 7.948016 3.849932 3 9 0 3.873359 9.616717 3.841677 4 8 0 3.105191 5.627674 4.899917 5 1 0 3.260710 5.383458 3.966634 6 7 0 5.293360 7.429826 0.957875 7 7 0 4.375038 6.033592 2.467520 8 7 0 4.964146 7.076708 3.089404 9 7 0 2.045905 7.546303 8.474039 10 7 0 -0.359617 9.403339 15.457789 11 6 0 4.595538 6.291386 1.190917 12 6 0 5.503053 7.897910 2.177276 13 6 0 4.933562 7.177365 4.540982 14 6 0 3.529888 6.930499 5.057349 15 6 0 2.413807 8.008743 4.914338 16 6 0 1.053764 7.519799 4.580381 17 6 0 0.107003 8.379339 4.160376 18 6 0 0.340412 9.810295 4.278847 19 6 0 1.629554 10.187611 4.216211 20 6 0 2.655174 9.348917 4.353675 21 6 0 3.059941 7.584053 6.288398 22 6 0 2.275944 6.925814 7.354019 23 6 0 0.975310 5.537289 8.855701 24 6 0 1.309068 6.771547 9.342769 25 6 0 0.949607 7.319424 10.664478 26 6 0 0.332110 6.522678 11.638107 27 6 0 -0.009380 7.051735 12.872742 28 6 0 0.270581 8.395238 13.149799 29 6 0 0.892231 9.200638 12.189573 30 6 0 1.227675 8.660516 10.956692 31 6 0 -0.080393 8.948914 14.429804 32 1 0 4.239838 5.635828 0.409426 33 1 0 6.024313 8.805562 2.444725 34 1 0 0.824643 6.467033 4.689723 35 1 0 -0.482873 10.446055 4.598580 36 1 0 3.686624 8.376913 6.684226 37 1 0 0.399334 4.753943 9.325965 38 1 0 0.121293 5.477793 11.438899 39 1 0 -0.486387 6.431540 13.622916 40 1 0 1.107541 10.239749 12.411148 41 1 0 1.708758 9.274976 10.205144 42 1 0 5.311146 8.157929 4.820088 43 1 0 5.579668 6.404811 4.966420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109978 0.000000 3 F 5.951467 5.270521 0.000000 4 O 2.827657 4.938581 4.197906 0.000000 5 H 3.701665 5.082711 4.279186 0.977162 0.000000 6 N 7.615114 7.059810 3.887828 4.855464 4.167963 7 N 5.595823 5.986459 3.870242 2.773777 1.977813 8 N 5.648879 6.199005 2.864852 2.972098 2.557013 9 N 2.567454 5.621818 5.393049 4.192561 5.144935 10 N 9.352912 11.723808 12.365180 11.735809 12.700900 11 C 6.850317 6.523111 4.313456 4.051954 3.211028 12 C 6.917630 6.837022 2.894897 4.279777 3.814757 13 C 4.692609 6.147353 2.750181 2.423492 2.519208 14 C 3.351118 4.916366 2.968433 1.379313 1.911924 15 C 3.670425 3.696891 2.422080 2.479457 2.916763 16 C 3.523941 2.338456 3.590663 2.809019 3.132291 17 C 4.617538 1.342667 3.977199 4.136147 4.354160 18 C 5.546184 2.408831 3.565151 5.052133 5.312486 19 C 5.751009 3.569751 2.345390 4.841279 5.079650 20 C 5.088303 4.063704 1.348270 3.787947 4.030054 21 C 2.868289 4.858069 3.283263 2.399447 3.205233 22 C 1.743593 4.989676 4.704173 2.897488 3.850066 23 C 1.713959 5.940109 7.083845 4.493639 5.399046 24 C 2.543225 6.122497 6.703177 4.926808 5.885451 25 C 3.988841 7.151320 7.770231 6.382689 7.345085 26 C 4.700278 8.050676 9.104825 7.341268 8.290116 27 C 6.076726 9.135715 10.159475 8.677237 9.633037 28 C 6.763220 9.414777 10.055504 9.151775 10.116433 29 C 6.302091 8.671332 8.873986 8.414413 9.370021 30 C 4.985443 7.520210 7.650974 7.029062 7.983311 31 C 8.196850 10.678427 11.321950 10.582879 11.547873 32 H 7.362216 6.780538 5.268978 4.631630 3.698122 33 H 7.418875 7.337385 2.689990 4.964696 4.654514 34 H 2.935793 2.589138 4.464791 2.439181 2.762502 35 H 6.149827 2.685947 4.498606 6.015131 6.328006 36 H 3.746927 5.601669 3.106778 3.328683 4.065400 37 H 2.443685 6.520408 8.111278 5.260700 6.107880 38 H 4.421642 8.077760 9.430084 7.189187 8.105529 39 H 6.774046 9.910602 11.172527 9.467647 10.410716 40 H 7.129510 9.139762 9.026281 9.037722 9.976448 41 H 4.923536 7.084172 6.730230 6.587736 7.514751 42 H 5.275880 6.513244 2.269931 3.357796 3.553921 43 H 4.724184 6.970957 3.806951 2.594494 2.724022 6 7 8 9 10 6 N 0.000000 7 N 2.252068 0.000000 8 N 2.185518 1.349769 0.000000 9 N 8.188544 6.617510 6.142552 0.000000 10 N 15.687524 14.230926 13.665015 7.616291 0.000000 11 C 1.355474 1.320906 2.087308 7.817884 15.420164 12 C 1.322881 2.198259 1.340437 7.191991 14.594837 13 C 3.609965 2.432984 1.455386 4.893221 12.334885 14 C 4.490528 2.868089 2.439524 3.775605 11.375955 15 C 4.927532 3.706018 3.271590 3.608417 10.990957 16 C 5.577169 4.207594 4.208375 4.018162 11.129393 17 C 6.168946 5.156008 5.141563 4.802185 11.353319 18 C 6.420840 5.815720 5.501471 5.063004 11.208230 19 C 5.625442 5.277449 4.697543 5.027819 11.443119 20 C 4.708969 4.184124 3.477451 4.538505 11.506228 21 C 5.781559 4.328108 3.757254 2.409714 9.953940 22 C 7.090098 5.392600 5.043426 1.300911 8.874424 23 C 9.197984 7.253505 7.178496 2.308241 7.766334 24 C 9.306684 7.563981 7.249641 1.377631 6.863258 25 C 10.634779 8.976473 8.576548 2.459952 5.388191 26 C 11.811193 10.034149 9.738739 3.741153 4.833908 27 C 13.047071 11.337036 10.974985 4.880305 3.512147 28 C 13.221322 11.684821 11.179429 5.072987 2.596196 29 C 12.192488 10.801780 10.193363 4.227645 3.505631 30 C 10.863735 9.427230 8.852338 2.841573 4.830234 31 C 14.583474 13.093747 12.552179 6.477623 1.158111 32 H 2.151542 2.100534 3.127784 8.573286 16.180308 33 H 2.153524 3.225592 2.128028 7.332536 14.506955 34 H 5.901109 4.210863 4.479755 4.120359 11.223886 35 H 7.464398 6.900039 6.580283 5.460995 10.909852 36 H 6.022430 4.872953 4.030551 2.566185 9.716020 37 H 10.056678 8.030068 8.070157 3.351753 7.732539 38 H 11.849582 9.944291 9.783856 4.095517 5.638498 39 H 13.957267 12.175167 11.877686 5.845180 3.494913 40 H 12.513761 11.280250 10.572282 4.861687 3.483412 41 H 10.087911 8.802639 8.127958 2.469555 5.646674 42 H 3.930285 3.305099 2.069955 4.938345 12.118965 43 H 4.147416 2.798828 2.086505 5.108217 12.423168 11 12 13 14 15 11 C 0.000000 12 C 2.092226 0.000000 13 C 3.481689 2.535865 0.000000 14 C 4.061203 3.622718 1.515875 0.000000 15 C 4.644689 4.128830 2.679505 1.558428 0.000000 16 C 5.053872 5.070903 3.895079 2.589587 1.483344 17 C 5.772710 5.769040 4.988514 3.823590 2.455025 18 C 6.326463 5.892935 5.300760 4.367155 2.819292 19 C 5.755869 4.940038 4.481464 3.863620 2.418657 20 C 4.807967 3.866853 3.153058 2.666276 1.472640 21 C 5.478445 4.792560 2.594092 1.470873 1.576671 22 C 6.615652 6.177206 3.878065 2.616695 2.672786 23 C 8.510207 8.406804 6.080659 4.784808 4.869466 24 C 8.802507 8.378693 6.029826 4.829300 4.728858 25 C 10.202844 9.648892 7.306797 6.184579 5.973537 26 C 11.286013 10.869096 8.483582 7.327925 7.193811 27 C 12.579683 12.062169 9.688482 8.580296 8.374001 28 C 12.889776 12.166444 9.866019 8.846259 8.518545 29 C 11.964476 11.099679 8.884083 7.935956 7.527606 30 C 10.598379 9.794824 7.556101 6.564708 6.192072 31 C 14.289679 13.505700 11.227953 10.244562 9.881753 32 H 1.080280 3.136562 4.464005 4.876821 5.409191 33 H 3.151907 1.080311 2.869679 4.069867 4.446309 34 H 5.147052 5.499756 4.172518 2.769170 2.225480 35 H 7.393490 6.941691 6.326564 5.354610 3.798809 36 H 5.945754 4.882771 2.754498 2.182523 2.210908 37 H 9.281749 9.329321 7.023408 5.723535 5.840742 38 H 11.211688 10.981711 8.580661 7.379232 7.364185 39 H 13.431314 13.001012 10.602529 9.473562 9.313325 40 H 12.395535 11.381427 9.271253 8.420051 7.930062 41 H 9.924294 8.985525 6.847048 5.942465 5.485715 42 H 4.143303 2.662497 1.087186 2.176179 2.902708 43 H 3.903306 3.164576 1.093294 2.118069 3.549365 16 17 18 19 20 16 C 0.000000 17 C 1.345946 0.000000 18 C 2.417885 1.454700 0.000000 19 C 2.753430 2.364557 1.344685 0.000000 20 C 2.441635 2.733244 2.361481 1.331991 0.000000 21 C 2.635564 3.725695 4.048492 3.621944 2.649856 22 C 3.088626 4.125093 4.639310 4.571978 3.875217 23 C 4.713264 5.556732 6.293590 6.601394 6.133408 24 C 4.827567 5.557621 5.984613 6.168776 5.774591 25 C 6.088287 6.643549 6.881268 7.090062 6.845001 26 C 7.164254 7.708068 8.060224 8.378522 8.151516 27 C 8.373327 8.813705 9.032555 9.351757 9.216908 28 C 8.649549 8.990925 8.983377 9.212405 9.163383 29 C 7.794301 8.109200 7.953350 8.067978 8.033135 30 C 6.479879 6.893829 6.833948 6.922977 6.790544 31 C 10.016976 10.286918 10.196126 10.429562 10.448527 32 H 5.576493 6.219068 6.899573 6.482586 5.644049 33 H 5.560626 6.175734 6.056419 4.935800 3.910297 34 H 1.082944 2.110007 3.403043 3.835987 3.430601 35 H 3.305232 2.193466 1.088218 2.162255 3.333321 36 H 3.477464 4.379899 4.363206 3.687989 2.727664 37 H 5.531618 6.317614 7.144478 7.559614 7.136264 38 H 7.216548 7.835564 8.371675 8.753540 8.462066 39 H 9.237089 9.679137 9.970517 10.347530 10.212704 40 H 8.289869 8.516891 8.179685 8.211712 8.252977 41 H 5.928543 6.317199 6.105730 6.058589 5.927973 42 H 4.311609 5.250462 5.266067 4.247164 2.947912 43 H 4.677182 5.873546 6.286484 5.520488 4.194745 21 22 23 24 25 21 C 0.000000 22 C 1.477660 0.000000 23 C 3.889213 2.423778 0.000000 24 C 3.613157 2.216703 1.368219 0.000000 25 C 4.865554 3.587929 2.539358 1.475227 0.000000 26 C 6.098112 4.721696 3.021006 2.506982 1.401450 27 C 7.284070 5.974518 4.404518 3.778560 2.422342 28 C 7.450998 6.306485 5.206130 4.267119 2.792002 29 C 6.491239 5.520151 4.953961 3.765439 2.422431 30 C 5.129224 4.133680 3.772585 2.485875 1.400442 31 C 8.832159 7.727353 6.619994 5.705213 4.230108 32 H 6.304764 7.331324 9.055739 9.470157 10.900743 33 H 5.005338 6.456384 8.790600 8.599637 9.773719 34 H 2.966489 3.068425 4.271124 4.688095 6.036546 35 H 4.857785 5.253152 6.659231 6.262618 6.973015 36 H 1.085374 2.131743 4.486646 3.911243 4.944891 37 H 4.931041 3.482421 1.080059 2.213284 2.945524 38 H 6.292825 4.839993 2.721360 2.734661 2.162739 39 H 8.227994 6.868322 5.065825 4.653915 3.406284 40 H 6.953607 6.158074 5.896763 4.635082 3.406478 41 H 4.475021 3.737536 4.040946 2.677797 2.147435 42 H 2.748307 4.141421 6.477145 6.196235 7.340505 43 H 3.080140 4.109339 6.089271 6.125761 7.398773 26 27 28 29 30 26 C 0.000000 27 C 1.385944 0.000000 28 C 2.407381 1.400050 0.000000 29 C 2.790936 2.428458 1.398982 0.000000 30 C 2.415930 2.791009 2.407513 1.387174 0.000000 31 C 3.721606 2.455356 1.438107 2.455197 3.722462 32 H 11.922253 13.243673 13.626681 12.754850 11.378343 33 H 11.051290 12.174765 12.160280 11.020727 9.771507 34 H 6.966041 8.246167 8.694702 7.982789 6.651970 35 H 8.100125 8.955856 8.825922 7.814419 6.822002 36 H 6.263537 7.329002 7.312546 6.228644 4.937695 37 H 2.911862 4.245765 5.281791 5.311901 4.313552 38 H 1.084394 2.133137 3.385402 3.875233 3.403870 39 H 2.148886 1.083945 2.157069 3.409246 3.874931 40 H 3.874984 3.409401 2.155998 1.084069 2.150314 41 H 3.394656 3.874387 3.393123 2.147138 1.083432 42 H 8.599432 9.714778 9.738979 8.655829 7.388183 43 H 8.488944 9.703911 9.955697 9.053324 7.740246 31 32 33 34 35 31 C 0.000000 32 H 15.040343 0.000000 33 H 13.451026 4.168214 0.000000 34 H 10.091977 5.538537 6.127422 0.000000 35 H 9.952707 7.936705 7.047962 4.189334 0.000000 36 H 8.632009 6.869694 4.860236 3.977011 5.100585 37 H 6.623979 9.748428 9.767675 4.960877 7.451616 38 H 4.586379 11.774407 11.261210 6.857454 8.475766 39 H 2.674522 14.055841 13.152077 9.028953 9.876992 40 H 2.674399 13.230597 11.205406 8.598478 7.975474 41 H 4.599470 10.752016 8.892045 6.251886 6.132555 42 H 11.047217 5.192555 2.563276 4.796335 6.233398 43 H 11.316554 4.811722 3.510023 4.763475 7.295298 36 37 38 39 40 36 H 0.000000 37 H 5.559763 0.000000 38 H 6.612367 2.250724 0.000000 39 H 8.327299 4.697087 2.459438 0.000000 40 H 6.551295 6.333559 4.959251 4.302492 0.000000 41 H 4.137069 4.788244 4.296602 4.958321 2.481673 42 H 2.482345 7.484380 8.827592 10.680899 8.923479 43 H 3.228569 6.968993 8.517407 10.570367 9.493716 41 42 43 41 H 0.000000 42 H 6.574484 0.000000 43 H 7.118007 1.779590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266733 0.0637522 0.0618374 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5870636127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.011082 -0.006700 0.005415 Rot= 1.000000 0.000153 0.000045 -0.000300 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2653 2476. Error on total polarization charges = 0.01005 SCF Done: E(RM062X) = -1754.22368926 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000150562 0.000101057 0.000026332 2 9 0.000524374 0.000263104 0.000067788 3 9 0.000567181 0.000040953 -0.000106259 4 8 0.000012162 0.000029705 0.000477354 5 1 0.000009768 -0.000078935 -0.000603742 6 7 -0.000156911 -0.000252775 0.001028951 7 7 -0.000076705 -0.000104585 -0.000323004 8 7 -0.000018606 0.000421981 0.000785865 9 7 0.000072858 -0.000199829 -0.000346971 10 7 -0.000064102 -0.000376313 -0.000090130 11 6 -0.000109307 -0.000161923 -0.000503542 12 6 0.000289805 0.000234943 -0.000704624 13 6 0.000304129 -0.000166508 -0.000242328 14 6 -0.000323162 0.000247506 0.000177489 15 6 -0.000132315 -0.000003098 -0.000114684 16 6 0.000445887 -0.000114776 0.000086479 17 6 -0.000934620 -0.000077606 -0.000202955 18 6 0.000342336 -0.000351424 0.000136457 19 6 0.000089970 0.000117452 -0.000178319 20 6 -0.000666896 -0.000010979 0.000205341 21 6 0.000113786 -0.000082242 -0.000123543 22 6 -0.000018750 0.000311604 0.000141503 23 6 -0.000069597 -0.000055586 -0.000017129 24 6 -0.000116464 -0.000103339 0.000130907 25 6 -0.000037192 -0.000287128 -0.000006283 26 6 -0.000045632 0.000155557 0.000208751 27 6 0.000150220 -0.000151877 -0.000460403 28 6 -0.000190482 -0.000131258 0.000383222 29 6 0.000049876 -0.000297336 -0.000317335 30 6 0.000006252 0.000396825 0.000244022 31 6 0.000202832 0.000671119 -0.000047437 32 1 -0.000014543 -0.000049918 -0.000048264 33 1 -0.000045172 0.000092959 -0.000005846 34 1 -0.000060419 -0.000010522 0.000104322 35 1 -0.000115377 0.000029885 0.000002269 36 1 0.000016650 0.000005891 0.000060253 37 1 -0.000060311 0.000022195 0.000130734 38 1 -0.000006482 -0.000083052 -0.000066065 39 1 -0.000029775 -0.000002933 0.000076244 40 1 -0.000007056 0.000079870 0.000070426 41 1 0.000004856 -0.000050037 -0.000037653 42 1 -0.000013634 0.000044524 -0.000005874 43 1 -0.000039995 -0.000063153 0.000007680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028951 RMS 0.000261217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714195 RMS 0.000136123 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.33D-05 DEPred=-2.02D-05 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.5439D-01 1.1298D-01 Trust test= 6.58D-01 RLast= 3.77D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.01032 0.01065 0.01103 0.01160 Eigenvalues --- 0.01436 0.01539 0.01574 0.01637 0.01663 Eigenvalues --- 0.01768 0.01787 0.01832 0.01924 0.02045 Eigenvalues --- 0.02091 0.02100 0.02105 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02274 0.02334 0.02381 0.02459 0.02498 Eigenvalues --- 0.02539 0.02569 0.02577 0.02683 0.02909 Eigenvalues --- 0.03147 0.04509 0.04938 0.05498 0.06002 Eigenvalues --- 0.07153 0.09191 0.09290 0.11302 0.12715 Eigenvalues --- 0.13107 0.15727 0.15907 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16055 Eigenvalues --- 0.16157 0.17836 0.18041 0.20423 0.20885 Eigenvalues --- 0.22009 0.22741 0.22928 0.23221 0.23421 Eigenvalues --- 0.23665 0.23927 0.24245 0.24494 0.24644 Eigenvalues --- 0.24882 0.24980 0.24995 0.25000 0.26027 Eigenvalues --- 0.29217 0.29738 0.30380 0.31219 0.32012 Eigenvalues --- 0.33053 0.33377 0.33842 0.34385 0.34898 Eigenvalues --- 0.35003 0.35075 0.35134 0.35225 0.35259 Eigenvalues --- 0.35359 0.35437 0.35463 0.35551 0.35630 Eigenvalues --- 0.35913 0.35936 0.36028 0.39746 0.40862 Eigenvalues --- 0.41839 0.41988 0.42500 0.45723 0.46117 Eigenvalues --- 0.46716 0.47743 0.47929 0.48631 0.49007 Eigenvalues --- 0.50018 0.51028 0.51440 0.52991 0.54455 Eigenvalues --- 0.54815 0.56651 0.57835 0.58543 0.61837 Eigenvalues --- 0.62866 0.65506 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.60283376D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78682 0.47308 0.22609 -0.29418 -0.23526 RFO-DIIS coefs: 0.04345 Iteration 1 RMS(Cart)= 0.00561221 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29491 -0.00001 -0.00027 0.00003 -0.00024 3.29467 R2 3.23891 0.00008 -0.00007 0.00026 0.00019 3.23910 R3 2.53727 -0.00058 0.00061 -0.00094 -0.00033 2.53694 R4 2.54786 0.00056 -0.00045 0.00090 0.00044 2.54831 R5 1.84657 0.00060 -0.00016 0.00107 0.00090 1.84747 R6 2.60652 0.00006 -0.00058 0.00027 -0.00031 2.60622 R7 2.56148 -0.00015 -0.00018 -0.00022 -0.00040 2.56107 R8 2.49988 -0.00038 0.00001 -0.00043 -0.00042 2.49947 R9 2.55069 0.00056 -0.00104 0.00130 0.00026 2.55095 R10 2.49615 -0.00005 0.00025 -0.00015 0.00010 2.49625 R11 2.53306 0.00026 -0.00009 0.00033 0.00024 2.53330 R12 2.75028 -0.00025 0.00056 -0.00098 -0.00043 2.74985 R13 2.45837 -0.00030 0.00021 -0.00043 -0.00022 2.45814 R14 2.60334 0.00018 -0.00060 0.00036 -0.00024 2.60310 R15 2.18851 -0.00021 0.00001 -0.00016 -0.00015 2.18836 R16 2.04143 0.00007 -0.00015 0.00027 0.00013 2.04156 R17 2.04149 0.00005 -0.00005 0.00019 0.00014 2.04163 R18 2.86459 0.00011 -0.00025 0.00012 -0.00013 2.86446 R19 2.05448 0.00003 0.00012 -0.00006 0.00006 2.05455 R20 2.06603 0.00002 0.00017 0.00012 0.00029 2.06631 R21 2.94500 -0.00019 0.00136 -0.00087 0.00049 2.94549 R22 2.77955 -0.00002 -0.00036 0.00014 -0.00023 2.77931 R23 2.80311 -0.00014 -0.00051 0.00002 -0.00050 2.80262 R24 2.78289 -0.00005 -0.00131 0.00086 -0.00044 2.78244 R25 2.97948 -0.00001 0.00095 0.00008 0.00103 2.98051 R26 2.54347 0.00022 -0.00008 0.00024 0.00016 2.54363 R27 2.04647 0.00003 -0.00011 0.00016 0.00006 2.04652 R28 2.74898 -0.00011 -0.00063 -0.00012 -0.00075 2.74824 R29 2.54109 0.00002 0.00087 -0.00044 0.00042 2.54151 R30 2.05643 0.00010 -0.00004 0.00023 0.00019 2.05662 R31 2.51710 -0.00013 0.00099 -0.00058 0.00042 2.51751 R32 2.79237 0.00001 -0.00016 0.00011 -0.00005 2.79232 R33 2.05106 0.00004 0.00002 0.00013 0.00015 2.05121 R34 2.58556 -0.00009 0.00015 -0.00020 -0.00005 2.58551 R35 2.04102 0.00007 -0.00011 0.00021 0.00010 2.04112 R36 2.78778 -0.00007 0.00010 -0.00019 -0.00010 2.78768 R37 2.64836 -0.00008 -0.00007 -0.00017 -0.00024 2.64812 R38 2.64645 0.00019 -0.00050 0.00031 -0.00019 2.64627 R39 2.61905 -0.00021 0.00035 -0.00039 -0.00004 2.61902 R40 2.04921 0.00009 -0.00006 0.00026 0.00020 2.04941 R41 2.64571 0.00014 -0.00030 0.00020 -0.00010 2.64561 R42 2.04836 0.00007 -0.00007 0.00018 0.00011 2.04847 R43 2.64369 0.00002 -0.00016 0.00006 -0.00011 2.64358 R44 2.71763 -0.00004 0.00029 -0.00004 0.00025 2.71788 R45 2.62138 -0.00024 0.00043 -0.00040 0.00003 2.62141 R46 2.04859 0.00009 -0.00012 0.00023 0.00012 2.04871 R47 2.04739 0.00000 0.00009 0.00003 0.00011 2.04750 A1 1.55355 0.00013 -0.00073 0.00059 -0.00014 1.55341 A2 1.87137 -0.00007 -0.00090 0.00059 -0.00031 1.87107 A3 1.79293 0.00066 -0.00233 0.00301 0.00068 1.79361 A4 1.79425 0.00018 -0.00126 0.00150 0.00024 1.79449 A5 1.91283 -0.00019 0.00011 -0.00032 -0.00021 1.91262 A6 2.09880 -0.00010 0.00095 -0.00089 0.00007 2.09886 A7 2.27152 0.00029 -0.00107 0.00121 0.00014 2.27166 A8 1.94900 0.00013 -0.00039 0.00057 0.00018 1.94918 A9 1.99985 -0.00040 0.00213 -0.00260 -0.00047 1.99939 A10 2.15893 0.00021 -0.00121 0.00131 0.00010 2.15903 A11 2.12440 0.00020 -0.00092 0.00129 0.00037 2.12476 A12 1.92489 -0.00025 0.00134 -0.00158 -0.00025 1.92464 A13 2.21676 0.00011 -0.00095 0.00077 -0.00018 2.21658 A14 2.14153 0.00014 -0.00038 0.00080 0.00042 2.14195 A15 1.92617 -0.00025 0.00142 -0.00226 -0.00085 1.92533 A16 1.88718 0.00007 -0.00129 0.00112 -0.00017 1.88701 A17 1.90374 0.00009 0.00065 -0.00030 0.00034 1.90408 A18 1.96171 0.00007 -0.00108 0.00090 -0.00018 1.96152 A19 1.87507 0.00002 0.00051 -0.00009 0.00041 1.87548 A20 1.90941 -0.00000 -0.00013 0.00061 0.00048 1.90989 A21 1.98238 -0.00007 0.00091 -0.00139 -0.00049 1.98188 A22 2.00703 -0.00001 0.00166 -0.00178 -0.00012 2.00691 A23 2.00077 0.00004 -0.00105 0.00200 0.00094 2.00171 A24 2.11673 0.00001 -0.00254 0.00188 -0.00065 2.11607 A25 2.10434 0.00003 0.00042 0.00003 0.00046 2.10480 A26 2.03670 -0.00007 0.00041 -0.00104 -0.00063 2.03607 A27 2.14981 -0.00006 -0.00090 0.00055 -0.00035 2.14947 A28 1.94393 0.00012 0.00053 0.00024 0.00077 1.94470 A29 2.07506 -0.00006 0.00033 -0.00047 -0.00013 2.07493 A30 2.10570 -0.00004 -0.00039 0.00042 0.00003 2.10573 A31 2.09983 -0.00005 -0.00073 0.00024 -0.00050 2.09933 A32 2.08483 0.00005 0.00054 -0.00006 0.00048 2.08531 A33 2.09844 0.00000 0.00020 -0.00019 0.00001 2.09845 A34 2.10944 0.00019 -0.00089 0.00089 0.00001 2.10946 A35 2.07394 -0.00002 -0.00022 0.00002 -0.00019 2.07374 A36 2.08279 -0.00017 0.00097 -0.00083 0.00013 2.08291 A37 2.01092 0.00024 0.00144 0.00030 0.00174 2.01266 A38 2.06829 -0.00016 -0.00053 -0.00021 -0.00073 2.06756 A39 2.18346 -0.00006 -0.00096 0.00027 -0.00069 2.18277 A40 2.16120 -0.00018 -0.00254 0.00045 -0.00210 2.15910 A41 2.06397 -0.00017 -0.00104 0.00051 -0.00053 2.06344 A42 2.13110 0.00012 -0.00049 -0.00010 -0.00059 2.13051 A43 2.07842 0.00005 0.00179 -0.00052 0.00127 2.07969 A44 2.18359 0.00001 0.00012 0.00009 0.00021 2.18381 A45 2.03234 0.00004 0.00008 0.00041 0.00049 2.03283 A46 2.13062 0.00001 -0.00016 -0.00017 -0.00033 2.13029 A47 1.93658 0.00005 -0.00118 0.00063 -0.00055 1.93603 A48 1.94846 -0.00003 0.00038 -0.00042 -0.00006 1.94840 A49 1.99310 -0.00011 0.00075 -0.00068 0.00007 1.99317 A50 2.19306 -0.00003 -0.00017 0.00033 0.00015 2.19321 A51 2.09697 0.00015 -0.00059 0.00036 -0.00023 2.09674 A52 1.93219 -0.00015 0.00061 -0.00054 0.00007 1.93226 A53 2.09947 0.00020 -0.00086 0.00104 0.00018 2.09965 A54 2.25152 -0.00006 0.00024 -0.00050 -0.00026 2.25127 A55 1.99688 0.00001 -0.00025 0.00006 -0.00019 1.99669 A56 2.07881 -0.00000 -0.00012 -0.00001 -0.00013 2.07868 A57 2.20747 -0.00000 0.00036 -0.00004 0.00031 2.20779 A58 2.11608 0.00001 0.00027 0.00005 0.00031 2.11639 A59 2.08772 -0.00003 -0.00008 -0.00010 -0.00017 2.08755 A60 2.07939 0.00002 -0.00019 0.00005 -0.00014 2.07925 A61 2.10648 -0.00002 0.00011 -0.00002 0.00009 2.10657 A62 2.10115 -0.00004 -0.00001 -0.00027 -0.00029 2.10086 A63 2.07552 0.00006 -0.00009 0.00029 0.00020 2.07572 A64 2.08671 0.00008 0.00002 0.00026 0.00029 2.08700 A65 2.10196 0.00001 0.00002 0.00021 0.00022 2.10218 A66 2.09451 -0.00009 -0.00004 -0.00047 -0.00051 2.09400 A67 2.10074 -0.00011 -0.00010 -0.00047 -0.00057 2.10017 A68 2.09069 0.00018 0.00014 0.00018 0.00032 2.09101 A69 2.09176 -0.00008 -0.00004 0.00029 0.00025 2.09201 A70 2.08670 0.00008 -0.00001 0.00043 0.00043 2.08713 A71 2.09416 -0.00010 0.00003 -0.00055 -0.00052 2.09364 A72 2.10232 0.00002 -0.00002 0.00012 0.00009 2.10242 A73 2.10633 -0.00005 0.00016 -0.00026 -0.00009 2.10624 A74 2.07891 -0.00004 -0.00005 -0.00030 -0.00035 2.07856 A75 2.09794 0.00009 -0.00012 0.00056 0.00044 2.09838 A76 3.14990 -0.00071 -0.00285 -0.00407 -0.00691 3.14299 A77 3.14142 0.00001 0.00009 -0.00001 0.00008 3.14150 D1 0.00824 0.00004 0.00045 0.00019 0.00064 0.00888 D2 3.13814 0.00002 -0.00024 0.00074 0.00050 3.13864 D3 -0.00965 -0.00004 -0.00032 -0.00030 -0.00062 -0.01027 D4 3.12768 -0.00001 -0.00040 0.00005 -0.00035 3.12733 D5 -0.89077 -0.00003 -0.00212 -0.00054 -0.00266 -0.89343 D6 1.65656 -0.00011 -0.00300 -0.00176 -0.00477 1.65179 D7 2.87631 -0.00005 -0.00265 -0.00143 -0.00408 2.87222 D8 -0.00668 -0.00001 -0.00063 0.00089 0.00027 -0.00642 D9 3.13432 0.00000 -0.00055 0.00061 0.00006 3.13438 D10 0.00555 0.00002 0.00112 -0.00107 0.00005 0.00559 D11 -3.13317 0.00004 -0.00012 0.00163 0.00151 -3.13166 D12 -0.00117 0.00001 0.00081 -0.00036 0.00045 -0.00071 D13 3.13166 0.00003 0.00001 0.00026 0.00027 3.13193 D14 0.00496 -0.00000 -0.00010 -0.00035 -0.00045 0.00451 D15 -3.13606 -0.00002 -0.00018 -0.00007 -0.00025 -3.13630 D16 -0.00295 -0.00002 -0.00128 0.00095 -0.00032 -0.00327 D17 3.13592 -0.00004 -0.00010 -0.00161 -0.00171 3.13420 D18 -3.13463 -0.00003 -0.00038 0.00027 -0.00011 -3.13474 D19 0.00423 -0.00006 0.00079 -0.00229 -0.00150 0.00273 D20 -0.82697 -0.00000 0.00347 -0.00079 0.00267 -0.82429 D21 -2.97911 0.00003 0.00477 -0.00121 0.00355 -2.97556 D22 1.22914 -0.00006 0.00530 -0.00242 0.00289 1.23202 D23 2.30382 0.00001 0.00249 -0.00004 0.00244 2.30626 D24 0.15167 0.00004 0.00378 -0.00046 0.00332 0.15500 D25 -1.92326 -0.00005 0.00432 -0.00167 0.00266 -1.92060 D26 -0.00436 -0.00003 -0.00045 -0.00002 -0.00047 -0.00483 D27 -3.13496 -0.00001 0.00019 -0.00054 -0.00034 -3.13531 D28 -0.00341 -0.00000 0.00020 -0.00022 -0.00002 -0.00343 D29 -3.13763 -0.00000 0.00068 -0.00054 0.00014 -3.13749 D30 1.19932 -0.00003 0.00418 -0.00217 0.00202 1.20133 D31 -1.30653 0.00008 0.00346 0.00062 0.00407 -1.30247 D32 -2.60861 0.00000 0.00419 -0.00049 0.00370 -2.60492 D33 -2.97568 -0.00007 0.00279 -0.00171 0.00108 -2.97460 D34 0.80166 0.00004 0.00207 0.00107 0.00313 0.80479 D35 -0.50042 -0.00004 0.00279 -0.00004 0.00276 -0.49766 D36 -0.87434 -0.00001 0.00231 -0.00048 0.00183 -0.87251 D37 2.90299 0.00009 0.00159 0.00231 0.00389 2.90688 D38 1.60091 0.00002 0.00231 0.00120 0.00352 1.60443 D39 -0.03798 0.00010 -0.00188 0.00309 0.00121 -0.03678 D40 -2.56360 0.00006 -0.00219 0.00350 0.00132 -2.56228 D41 2.45959 -0.00002 -0.00142 0.00043 -0.00100 2.45859 D42 -0.06603 -0.00006 -0.00173 0.00083 -0.00089 -0.06692 D43 0.07378 -0.00002 -0.00244 0.00236 -0.00007 0.07370 D44 2.66657 0.00000 -0.00111 0.00241 0.00130 2.66787 D45 -2.39496 -0.00001 -0.00314 0.00188 -0.00126 -2.39623 D46 0.19783 0.00002 -0.00182 0.00193 0.00011 0.19794 D47 -2.89268 0.00005 0.00158 0.00088 0.00246 -2.89022 D48 0.26292 0.00007 0.00142 0.00170 0.00311 0.26603 D49 -0.29714 0.00003 0.00135 0.00069 0.00204 -0.29509 D50 2.85846 0.00004 0.00119 0.00151 0.00269 2.86115 D51 2.27332 0.00006 0.00198 0.00117 0.00316 2.27647 D52 -0.85427 0.00007 0.00182 0.00199 0.00381 -0.85047 D53 0.09627 -0.00005 -0.00203 -0.00120 -0.00323 0.09305 D54 3.09190 -0.00003 -0.00023 -0.00198 -0.00221 3.08969 D55 -2.45777 -0.00003 -0.00231 -0.00041 -0.00271 -2.46049 D56 0.53785 -0.00001 -0.00052 -0.00119 -0.00169 0.53615 D57 1.26636 -0.00006 -0.00323 -0.00057 -0.00380 1.26256 D58 -2.02120 -0.00004 -0.00143 -0.00135 -0.00278 -2.02398 D59 -0.19707 -0.00002 -0.00025 -0.00099 -0.00123 -0.19831 D60 -2.55178 -0.00003 0.00083 -0.00088 -0.00005 -2.55183 D61 2.31949 0.00007 0.00077 -0.00055 0.00022 2.31971 D62 -0.03522 0.00005 0.00186 -0.00045 0.00140 -0.03382 D63 3.13682 -0.00001 0.00132 -0.00133 -0.00002 3.13680 D64 -0.20426 0.00002 0.00050 -0.00082 -0.00034 -0.20459 D65 -0.01888 -0.00003 0.00149 -0.00216 -0.00067 -0.01956 D66 2.92322 0.00001 0.00066 -0.00165 -0.00099 2.92224 D67 -2.82969 0.00008 -0.00334 0.00205 -0.00131 -2.83100 D68 0.51700 -0.00000 -0.00303 0.00023 -0.00281 0.51419 D69 0.50731 0.00003 -0.00245 0.00145 -0.00102 0.50629 D70 -2.42919 -0.00006 -0.00214 -0.00037 -0.00253 -2.43171 D71 -0.26856 -0.00007 0.00325 -0.00203 0.00120 -0.26736 D72 2.65248 0.00001 0.00300 -0.00014 0.00284 2.65532 D73 2.72590 0.00004 0.00022 0.00112 0.00135 2.72725 D74 -0.26386 0.00005 -0.00161 0.00189 0.00028 -0.26358 D75 -0.13095 0.00007 0.00370 0.00014 0.00384 -0.12711 D76 2.99831 0.00006 0.00297 0.00071 0.00369 3.00200 D77 1.18708 -0.00001 0.00419 -0.00043 0.00376 1.19084 D78 -1.96684 -0.00003 0.00347 0.00014 0.00361 -1.96323 D79 -2.74607 0.00004 0.00250 -0.00012 0.00238 -2.74369 D80 0.38320 0.00002 0.00178 0.00045 0.00223 0.38542 D81 0.00955 0.00003 0.00015 0.00036 0.00051 0.01006 D82 -3.14004 0.00003 -0.00038 0.00071 0.00032 -3.13972 D83 -3.12730 0.00000 0.00024 -0.00003 0.00021 -3.12709 D84 0.00629 0.00000 -0.00029 0.00031 0.00002 0.00631 D85 -3.01666 -0.00001 -0.00035 -0.00013 -0.00048 -3.01714 D86 0.12562 -0.00000 -0.00046 0.00012 -0.00034 0.12528 D87 0.13327 -0.00001 0.00020 -0.00049 -0.00029 0.13298 D88 -3.00763 -0.00000 0.00009 -0.00024 -0.00015 -3.00778 D89 -3.13347 0.00000 -0.00003 0.00006 0.00002 -3.13345 D90 0.01705 -0.00000 0.00008 -0.00000 0.00007 0.01712 D91 0.00744 -0.00000 0.00007 -0.00019 -0.00012 0.00732 D92 -3.12523 -0.00001 0.00018 -0.00025 -0.00007 -3.12530 D93 3.13508 -0.00000 0.00001 -0.00008 -0.00007 3.13500 D94 -0.00503 -0.00000 0.00007 -0.00017 -0.00009 -0.00512 D95 -0.00585 0.00000 -0.00010 0.00017 0.00007 -0.00578 D96 3.13724 0.00000 -0.00003 0.00008 0.00005 3.13728 D97 -0.00390 0.00000 -0.00005 0.00013 0.00009 -0.00381 D98 -3.14104 0.00000 0.00005 0.00002 0.00007 -3.14096 D99 3.12890 0.00001 -0.00015 0.00019 0.00003 3.12893 D100 -0.00824 0.00000 -0.00006 0.00008 0.00002 -0.00822 D101 -0.00131 -0.00000 0.00004 -0.00004 -0.00000 -0.00131 D102 -3.14048 -0.00000 -0.00002 -0.00007 -0.00008 -3.14056 D103 3.13584 0.00000 -0.00006 0.00007 0.00001 3.13586 D104 -0.00332 0.00000 -0.00011 0.00004 -0.00007 -0.00339 D105 0.00288 0.00000 -0.00006 0.00001 -0.00005 0.00283 D106 -3.13996 -0.00000 0.00003 -0.00008 -0.00005 -3.14001 D107 -3.14114 0.00000 -0.00000 0.00004 0.00004 -3.14111 D108 -0.00080 -0.00000 0.00009 -0.00006 0.00003 -0.00076 D109 0.00075 -0.00000 0.00009 -0.00008 0.00001 0.00076 D110 3.14083 0.00000 0.00003 0.00001 0.00004 3.14087 D111 -3.13959 0.00000 -0.00000 0.00002 0.00002 -3.13958 D112 0.00049 0.00000 -0.00007 0.00011 0.00004 0.00053 Item Value Threshold Converged? Maximum Force 0.000714 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.030213 0.000006 NO RMS Displacement 0.005612 0.000004 NO Predicted change in Energy=-1.036339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611317 5.313560 7.280351 2 9 0 -1.122377 7.946715 3.851456 3 9 0 3.878496 9.613874 3.847632 4 8 0 3.107009 5.625021 4.899225 5 1 0 3.258743 5.383677 3.964073 6 7 0 5.285677 7.437757 0.957378 7 7 0 4.365990 6.040131 2.464197 8 7 0 4.961230 7.078571 3.088355 9 7 0 2.048078 7.543609 8.475000 10 7 0 -0.369138 9.403837 15.455225 11 6 0 4.584150 6.301322 1.187826 12 6 0 5.500769 7.900946 2.177469 13 6 0 4.935167 7.174020 4.540146 14 6 0 3.532332 6.927232 5.058620 15 6 0 2.416565 8.006334 4.916827 16 6 0 1.056625 7.517522 4.583432 17 6 0 0.110780 8.377311 4.161607 18 6 0 0.345110 9.807884 4.278027 19 6 0 1.634232 10.186339 4.217054 20 6 0 2.658755 9.346311 4.356660 21 6 0 3.063888 7.580077 6.290471 22 6 0 2.279956 6.921928 7.356159 23 6 0 0.979554 5.534131 8.858395 24 6 0 1.311368 6.769410 9.344132 25 6 0 0.950004 7.319086 10.664518 26 6 0 0.332021 6.523837 11.638881 27 6 0 -0.011175 7.054863 12.872173 28 6 0 0.267318 8.398978 13.147456 29 6 0 0.889380 9.202765 12.186229 30 6 0 1.226674 8.660819 10.954633 31 6 0 -0.085542 8.954828 14.426146 32 1 0 4.223850 5.650035 0.404780 33 1 0 6.025322 8.806435 2.446106 34 1 0 0.826292 6.465229 4.695052 35 1 0 -0.479099 10.444447 4.594103 36 1 0 3.690650 8.372981 6.686303 37 1 0 0.403828 4.750920 9.329318 38 1 0 0.122227 5.478361 11.441113 39 1 0 -0.488564 6.435826 13.623147 40 1 0 1.103546 10.242479 12.406385 41 1 0 1.708168 9.274053 10.202260 42 1 0 5.314258 8.153415 4.821435 43 1 0 5.581566 6.399121 4.961245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115067 0.000000 3 F 5.951164 5.271447 0.000000 4 O 2.829110 4.937183 4.196663 0.000000 5 H 3.703596 5.077013 4.276940 0.977639 0.000000 6 N 7.615322 7.049672 3.881908 4.854973 4.167484 7 N 5.595665 5.973417 3.863053 2.772492 1.976501 8 N 5.648894 6.192436 2.859471 2.971564 2.556953 9 N 2.567307 5.620627 5.389709 4.193862 5.145821 10 N 9.353135 11.719131 12.362149 11.738491 12.703140 11 C 6.850713 6.508969 4.306450 4.051396 3.210346 12 C 6.918222 6.831572 2.890560 4.279938 3.815138 13 C 4.692335 6.145338 2.747547 2.422911 2.519441 14 C 3.351167 4.915578 2.967215 1.379152 1.911922 15 C 3.672289 3.696306 2.421694 2.479450 2.914675 16 C 3.526826 2.338385 3.591524 2.808087 3.128294 17 C 4.622202 1.342491 3.977857 4.134800 4.348625 18 C 5.551232 2.408201 3.564786 5.050773 5.306735 19 C 5.755717 3.570499 2.345402 4.841492 5.076278 20 C 5.090007 4.063380 1.348505 3.787255 4.026981 21 C 2.868262 4.858810 3.281368 2.399931 3.205350 22 C 1.743466 4.990892 4.702304 2.898708 3.851037 23 C 1.714060 5.942064 7.082084 4.495481 5.401086 24 C 2.543357 6.121981 6.700196 4.928605 5.887067 25 C 3.988992 7.148881 7.766083 6.384444 7.346566 26 C 4.700867 8.048841 9.101064 7.343799 8.292667 27 C 6.077261 9.132553 10.154823 8.679598 9.635324 28 C 6.763805 9.410176 10.050039 9.153796 10.118062 29 C 6.301964 8.665638 8.867696 8.415376 9.370334 30 C 4.985223 7.515525 7.645256 7.029914 7.983539 31 C 8.197595 10.673116 11.316046 10.585000 11.549560 32 H 7.362881 6.762873 5.261608 4.631198 3.697425 33 H 7.419807 7.335102 2.687953 4.965454 4.655476 34 H 2.937069 2.589163 4.466322 2.439120 2.760599 35 H 6.157254 2.684027 4.498411 6.014993 6.322958 36 H 3.746542 5.602079 3.103733 3.329500 4.066081 37 H 2.443943 6.522988 8.109902 5.262790 6.110382 38 H 4.422272 8.077419 9.427246 7.192129 8.108811 39 H 6.774958 9.908101 11.168343 9.470605 10.413791 40 H 7.129397 9.133021 9.019298 9.038375 9.976244 41 H 4.922645 7.078596 6.723622 6.587440 7.513606 42 H 5.274734 6.512591 2.267740 3.357198 3.554104 43 H 4.724359 6.969184 3.804631 2.593552 2.724148 6 7 8 9 10 6 N 0.000000 7 N 2.251597 0.000000 8 N 2.185256 1.349905 0.000000 9 N 8.185835 6.615355 6.141552 0.000000 10 N 15.685343 14.230347 13.665985 7.617540 0.000000 11 C 1.355261 1.320960 2.087658 7.815231 15.418149 12 C 1.322660 2.198310 1.340565 7.190804 14.594975 13 C 3.609521 2.432947 1.455158 4.894380 12.338828 14 C 4.489437 2.865827 2.438564 3.775524 11.377365 15 C 4.922633 3.698865 3.267931 3.607006 10.989586 16 C 5.571311 4.198301 4.204030 4.015963 11.125955 17 C 6.158685 5.142998 5.134731 4.801411 11.350326 18 C 6.407294 5.801157 5.492999 5.063756 11.207281 19 C 5.613666 5.265553 4.690533 5.028458 11.442127 20 C 4.700895 4.174553 3.471690 4.536892 11.504330 21 C 5.779142 4.325191 3.755657 2.409433 9.955124 22 C 7.088359 5.390769 5.042610 1.300792 8.875384 23 C 9.197422 7.253258 7.178607 2.307973 7.766065 24 C 9.304809 7.562809 7.249263 1.377504 6.863655 25 C 10.632060 8.974962 8.575897 2.459708 5.388618 26 C 11.809677 10.034027 9.739034 3.740980 4.832236 27 C 13.044754 11.336456 10.974902 4.880013 3.509697 28 C 13.217635 11.683120 11.178631 5.072928 2.596270 29 C 12.187280 10.798472 10.191343 4.227127 3.508651 30 C 10.858936 9.423949 8.850353 2.841029 4.832600 31 C 14.579411 13.091976 12.551325 6.477655 1.158032 32 H 2.151463 2.100851 3.128262 8.570184 16.177220 33 H 2.153292 3.225856 2.128447 7.332173 14.508038 34 H 5.899334 4.205578 4.478323 4.116269 11.218101 35 H 7.449739 6.885448 6.572182 5.464691 10.911413 36 H 6.019912 4.870776 4.029280 2.566191 9.717949 37 H 10.056884 8.030609 8.070780 3.351496 7.731355 38 H 11.849437 9.945357 9.784947 4.095360 5.635947 39 H 13.955911 12.175609 11.878351 5.845097 3.489965 40 H 12.507456 11.276097 10.569660 4.861258 3.488201 41 H 10.081587 8.797721 8.124666 2.468481 5.650282 42 H 3.929875 3.304808 2.069658 4.938454 12.121965 43 H 4.146958 2.800312 2.086668 5.112911 12.432330 11 12 13 14 15 11 C 0.000000 12 C 2.092458 0.000000 13 C 3.481790 2.535856 0.000000 14 C 4.059696 3.622691 1.515805 0.000000 15 C 4.637988 4.126439 2.679177 1.558686 0.000000 16 C 5.045068 5.068144 3.893963 2.589087 1.483080 17 C 5.758832 5.763307 4.986573 3.822877 2.454512 18 C 6.309895 5.884690 5.298544 4.366448 2.818612 19 C 5.742090 4.932853 4.480471 3.864298 2.419534 20 C 4.797979 3.861993 3.151914 2.666051 1.472406 21 C 5.475709 4.791464 2.594264 1.470749 1.577219 22 C 6.613833 6.176644 3.878611 2.616707 2.673002 23 C 8.509954 8.407019 6.081397 4.784945 4.869574 24 C 8.800883 8.378097 6.031079 4.829410 4.727840 25 C 10.200517 9.647694 7.308248 6.184501 5.971521 26 C 11.285152 10.868794 8.485501 7.328339 7.192297 27 C 12.578108 12.061264 9.690365 8.580463 8.371784 28 C 12.886735 12.164606 9.867883 8.846220 8.515673 29 C 11.959706 11.096618 8.885201 7.935116 7.523826 30 C 10.593885 9.792033 7.557059 6.563867 6.188643 31 C 14.286366 13.503616 11.229951 10.244545 9.878631 32 H 1.080348 3.136805 4.464275 4.875208 5.401573 33 H 3.152117 1.080386 2.870230 4.070827 4.446093 34 H 5.142859 5.500022 4.172437 2.769166 2.225569 35 H 7.375954 6.933134 6.325574 5.355200 3.799134 36 H 5.943346 4.881489 2.755416 2.182798 2.211056 37 H 9.282388 9.330081 7.024287 5.723874 5.841139 38 H 11.212310 10.982382 8.582715 7.379990 7.363487 39 H 13.430850 13.000855 10.604843 9.474187 9.311621 40 H 12.389648 11.377568 9.272242 8.418997 7.925771 41 H 9.918085 8.981454 6.847130 5.940722 5.481308 42 H 4.143238 2.662533 1.087220 2.176015 2.902990 43 H 3.904240 3.164081 1.093446 2.118429 3.549977 16 17 18 19 20 16 C 0.000000 17 C 1.346031 0.000000 18 C 2.417703 1.454305 0.000000 19 C 2.755076 2.365705 1.344909 0.000000 20 C 2.441867 2.732981 2.360548 1.332210 0.000000 21 C 2.635716 3.726727 4.050285 3.624303 2.650158 22 C 3.088573 4.126576 4.641903 4.574638 3.875321 23 C 4.713289 5.558621 6.296607 6.604066 6.133356 24 C 4.825850 5.557457 5.985933 6.169811 5.773279 25 C 6.085256 6.641686 6.880935 7.089364 6.842408 26 C 7.161830 7.706747 8.060229 8.378137 8.149282 27 C 8.370035 8.811227 9.031357 9.350112 9.213753 28 C 8.645373 8.987239 8.980970 9.209515 9.159394 29 C 7.789130 8.104453 7.949972 8.064116 8.028291 30 C 6.475203 6.889906 6.831543 6.920136 6.786311 31 C 10.012463 10.282648 10.193012 10.425920 10.444089 32 H 5.565964 6.202349 6.879998 6.466653 5.632879 33 H 5.560342 6.173240 6.051747 4.931740 3.908382 34 H 1.082973 2.110114 3.402761 3.837695 3.431189 35 H 3.305368 2.192729 1.088319 2.162164 3.332929 36 H 3.477350 4.380592 4.364789 3.689758 2.727530 37 H 5.532057 6.319955 7.147857 7.562599 7.136501 38 H 7.215197 7.835512 8.372827 8.754326 8.460762 39 H 9.234399 9.677258 9.969807 10.346361 10.210011 40 H 8.284092 8.511216 8.175224 8.206699 8.247416 41 H 5.922933 6.312312 6.102412 6.054785 5.922827 42 H 4.311431 5.249922 5.265453 4.247428 2.948001 43 H 4.676392 5.872151 6.285453 5.520714 4.194553 21 22 23 24 25 21 C 0.000000 22 C 1.477633 0.000000 23 C 3.889034 2.423580 0.000000 24 C 3.612943 2.216633 1.368195 0.000000 25 C 4.865070 3.587721 2.539492 1.475176 0.000000 26 C 6.097887 4.721720 3.021575 2.507050 1.401324 27 C 7.283589 5.974393 4.405064 3.778582 2.422277 28 C 7.450479 6.306466 5.206791 4.267411 2.792348 29 C 6.490113 5.519556 4.953937 3.765210 2.422298 30 C 5.128135 4.133058 3.772461 2.485622 1.400343 31 C 8.831652 7.727418 6.620835 5.705635 4.230586 32 H 6.301740 7.329263 9.055523 9.468240 10.897982 33 H 5.005315 6.456605 8.791200 8.599627 9.773092 34 H 2.965650 3.066464 4.268941 4.684204 6.031492 35 H 4.861588 5.258278 6.665063 6.266932 6.975683 36 H 1.085454 2.131741 4.486323 3.911071 4.944494 37 H 4.930988 3.482311 1.080114 2.213177 2.945598 38 H 6.292829 4.840096 2.721865 2.734628 2.162541 39 H 8.227841 6.868489 5.066684 4.654138 3.406335 40 H 6.952390 6.157498 5.896792 4.634953 3.406450 41 H 4.473212 3.736271 4.040281 2.677138 2.147181 42 H 2.747899 4.141059 6.476678 6.196240 7.340601 43 H 3.082239 4.112124 6.092167 6.130368 7.404392 26 27 28 29 30 26 C 0.000000 27 C 1.385923 0.000000 28 C 2.407518 1.399995 0.000000 29 C 2.790501 2.427963 1.398924 0.000000 30 C 2.415635 2.790758 2.407778 1.387192 0.000000 31 C 3.721952 2.455652 1.438238 2.455438 3.722869 32 H 11.921195 13.241785 13.623018 12.749240 11.373095 33 H 11.051291 12.174160 12.158927 11.018392 9.769506 34 H 6.961644 8.241015 8.688784 7.975952 6.645546 35 H 8.102962 8.957381 8.826150 7.813763 6.822561 36 H 6.263206 7.328433 7.312070 6.227748 4.936868 37 H 2.912468 4.246435 5.282532 5.311933 4.313472 38 H 1.084502 2.133328 3.385655 3.874907 3.403602 39 H 2.149051 1.084006 2.156758 3.408726 3.874739 40 H 3.874612 3.408880 2.155681 1.084132 2.150440 41 H 3.394311 3.874194 3.393520 2.147471 1.083493 42 H 8.599754 9.715011 9.739329 8.655685 7.387958 43 H 8.494945 9.710383 9.962666 9.059660 7.746035 31 32 33 34 35 31 C 0.000000 32 H 15.036330 0.000000 33 H 13.449388 4.168354 0.000000 34 H 10.085819 5.533026 6.129348 0.000000 35 H 9.952031 7.915463 7.043044 4.189082 0.000000 36 H 8.631532 6.867042 4.859819 3.976072 5.104418 37 H 6.624952 9.749274 9.768674 4.959208 7.457752 38 H 4.586874 11.775119 11.262004 6.854119 8.479690 39 H 2.674435 14.055232 13.152062 9.024444 9.878905 40 H 2.674213 13.223667 11.202377 8.591224 7.973537 41 H 4.600056 10.744895 8.889005 6.244720 6.132323 42 H 11.047651 5.192566 2.564027 4.796643 6.234059 43 H 11.323962 4.813096 3.509701 4.763177 7.295966 36 37 38 39 40 36 H 0.000000 37 H 5.559501 0.000000 38 H 6.612162 2.251255 0.000000 39 H 8.326956 4.698111 2.459894 0.000000 40 H 6.550379 6.333654 4.958988 4.301852 0.000000 41 H 4.135713 4.787699 4.296189 4.958188 2.482254 42 H 2.482347 7.484003 8.827980 10.681432 8.923326 43 H 3.232261 6.971771 8.522961 10.577163 9.500220 41 42 43 41 H 0.000000 42 H 6.573659 0.000000 43 H 7.122969 1.780042 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270939 0.0637716 0.0618588 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.0195642528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.007351 -0.003433 0.002064 Rot= 1.000000 0.000054 0.000042 -0.000192 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2347 1528. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22369806 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051114 0.000100547 0.000018144 2 9 0.000396798 0.000207531 0.000034148 3 9 0.000393757 0.000105457 -0.000009231 4 8 -0.000035921 -0.000160795 0.000268529 5 1 -0.000023232 0.000038243 -0.000228396 6 7 -0.000039690 -0.000107622 0.000642555 7 7 0.000015095 -0.000150495 -0.000278151 8 7 0.000009748 0.000350196 0.000440110 9 7 0.000095031 -0.000055306 -0.000297292 10 7 -0.000008761 -0.000059574 -0.000010043 11 6 -0.000163014 -0.000176910 -0.000304514 12 6 0.000215971 0.000194773 -0.000515845 13 6 0.000344065 -0.000098258 -0.000156134 14 6 -0.000241588 0.000295477 0.000169980 15 6 -0.000091258 -0.000093050 0.000000153 16 6 0.000406915 -0.000007365 0.000091110 17 6 -0.000781182 -0.000124660 -0.000193553 18 6 0.000170106 -0.000129154 0.000164571 19 6 0.000137205 -0.000029623 -0.000217195 20 6 -0.000543694 0.000034419 0.000162633 21 6 0.000078535 -0.000089769 -0.000215947 22 6 0.000029233 0.000320039 0.000056737 23 6 -0.000062687 -0.000165745 0.000036491 24 6 -0.000143875 -0.000148049 0.000098221 25 6 -0.000044096 -0.000248639 -0.000027115 26 6 -0.000080872 0.000000117 0.000212074 27 6 0.000041930 -0.000241541 -0.000251836 28 6 -0.000056014 0.000150402 0.000229429 29 6 0.000098850 -0.000131331 -0.000310235 30 6 0.000035341 0.000470388 0.000235933 31 6 0.000064635 0.000028413 -0.000144080 32 1 -0.000011307 -0.000027985 0.000008197 33 1 -0.000025784 0.000003711 0.000016560 34 1 -0.000025672 0.000009990 0.000098812 35 1 -0.000087228 -0.000001806 0.000013082 36 1 0.000031790 -0.000061015 0.000010004 37 1 -0.000027927 0.000030237 0.000100609 38 1 -0.000009672 -0.000018305 -0.000017577 39 1 -0.000015531 -0.000022154 0.000021229 40 1 0.000006248 0.000051696 0.000019375 41 1 -0.000017782 -0.000034059 0.000026902 42 1 0.000032574 -0.000023678 0.000009864 43 1 -0.000118155 0.000015249 -0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781182 RMS 0.000190554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438459 RMS 0.000100245 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= -8.80D-06 DEPred=-1.04D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.5439D-01 6.5256D-02 Trust test= 8.49D-01 RLast= 2.18D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00294 0.01019 0.01057 0.01103 0.01145 Eigenvalues --- 0.01438 0.01573 0.01574 0.01649 0.01666 Eigenvalues --- 0.01768 0.01787 0.01849 0.01915 0.02048 Eigenvalues --- 0.02091 0.02100 0.02122 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02310 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02541 0.02563 0.02581 0.02786 0.02901 Eigenvalues --- 0.03410 0.04634 0.05344 0.05767 0.06704 Eigenvalues --- 0.07842 0.09177 0.09248 0.11225 0.12733 Eigenvalues --- 0.13606 0.15566 0.15754 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16060 Eigenvalues --- 0.16277 0.17877 0.18032 0.20432 0.20966 Eigenvalues --- 0.21936 0.22337 0.22921 0.23231 0.23246 Eigenvalues --- 0.23770 0.24075 0.24254 0.24495 0.24702 Eigenvalues --- 0.24876 0.24961 0.25000 0.25901 0.26473 Eigenvalues --- 0.29305 0.29838 0.30391 0.31161 0.32220 Eigenvalues --- 0.33172 0.33401 0.33755 0.34562 0.34896 Eigenvalues --- 0.35015 0.35082 0.35127 0.35211 0.35305 Eigenvalues --- 0.35361 0.35418 0.35441 0.35608 0.35628 Eigenvalues --- 0.35918 0.35946 0.36037 0.40042 0.41249 Eigenvalues --- 0.41885 0.42479 0.43988 0.45659 0.46265 Eigenvalues --- 0.46766 0.46972 0.47923 0.48685 0.49116 Eigenvalues --- 0.49691 0.50937 0.51913 0.52726 0.54286 Eigenvalues --- 0.54769 0.56774 0.57297 0.58545 0.61590 Eigenvalues --- 0.62773 0.64574 1.29602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.38668696D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62697 -0.29869 -0.15079 -0.17002 -0.04960 RFO-DIIS coefs: -0.04521 0.08734 Iteration 1 RMS(Cart)= 0.00559012 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29467 0.00005 -0.00041 0.00021 -0.00019 3.29448 R2 3.23910 0.00003 0.00034 -0.00014 0.00021 3.23931 R3 2.53694 -0.00044 -0.00051 -0.00014 -0.00064 2.53630 R4 2.54831 0.00038 0.00058 0.00016 0.00074 2.54905 R5 1.84747 0.00020 0.00162 -0.00063 0.00099 1.84846 R6 2.60622 0.00013 -0.00061 0.00039 -0.00022 2.60600 R7 2.56107 -0.00001 -0.00086 0.00044 -0.00043 2.56065 R8 2.49947 -0.00023 -0.00097 0.00039 -0.00058 2.49888 R9 2.55095 0.00042 -0.00011 0.00065 0.00054 2.55149 R10 2.49625 -0.00009 0.00032 -0.00028 0.00004 2.49630 R11 2.53330 0.00020 0.00057 -0.00013 0.00044 2.53374 R12 2.74985 -0.00002 -0.00059 0.00039 -0.00019 2.74966 R13 2.45814 -0.00018 -0.00035 0.00002 -0.00033 2.45781 R14 2.60310 0.00029 -0.00085 0.00094 0.00009 2.60320 R15 2.18836 -0.00003 -0.00028 0.00015 -0.00013 2.18823 R16 2.04156 0.00002 0.00015 -0.00005 0.00010 2.04166 R17 2.04163 -0.00001 0.00022 -0.00013 0.00009 2.04172 R18 2.86446 0.00029 -0.00033 0.00088 0.00055 2.86500 R19 2.05455 -0.00001 0.00020 -0.00016 0.00003 2.05458 R20 2.06631 -0.00008 0.00066 -0.00056 0.00010 2.06641 R21 2.94549 -0.00000 0.00104 -0.00027 0.00077 2.94626 R22 2.77931 -0.00011 -0.00013 -0.00056 -0.00070 2.77861 R23 2.80262 -0.00013 -0.00053 -0.00030 -0.00083 2.80179 R24 2.78244 0.00001 -0.00053 -0.00010 -0.00063 2.78181 R25 2.98051 -0.00013 0.00148 -0.00043 0.00106 2.98157 R26 2.54363 0.00022 0.00011 0.00029 0.00040 2.54403 R27 2.04652 0.00001 0.00006 -0.00003 0.00003 2.04656 R28 2.74824 -0.00005 -0.00103 0.00006 -0.00097 2.74727 R29 2.54151 0.00006 0.00047 0.00021 0.00067 2.54218 R30 2.05662 0.00007 0.00025 0.00004 0.00029 2.05691 R31 2.51751 -0.00012 0.00054 -0.00003 0.00050 2.51801 R32 2.79232 -0.00000 -0.00016 0.00007 -0.00010 2.79223 R33 2.05121 -0.00002 0.00032 -0.00024 0.00008 2.05129 R34 2.58551 -0.00005 -0.00002 -0.00002 -0.00004 2.58547 R35 2.04112 0.00004 0.00012 0.00001 0.00013 2.04125 R36 2.78768 -0.00003 -0.00015 0.00004 -0.00011 2.78757 R37 2.64812 0.00005 -0.00052 0.00039 -0.00013 2.64799 R38 2.64627 0.00031 -0.00070 0.00091 0.00021 2.64647 R39 2.61902 -0.00023 0.00019 -0.00048 -0.00029 2.61873 R40 2.04941 0.00002 0.00035 -0.00017 0.00019 2.04960 R41 2.64561 0.00020 -0.00045 0.00059 0.00014 2.64575 R42 2.04847 0.00003 0.00018 -0.00004 0.00014 2.04861 R43 2.64358 0.00009 -0.00029 0.00032 0.00003 2.64361 R44 2.71788 -0.00016 0.00066 -0.00068 -0.00002 2.71785 R45 2.62141 -0.00028 0.00036 -0.00065 -0.00028 2.62113 R46 2.04871 0.00006 0.00016 0.00002 0.00018 2.04889 R47 2.04750 -0.00004 0.00029 -0.00026 0.00002 2.04753 A1 1.55341 0.00017 -0.00088 0.00104 0.00017 1.55357 A2 1.87107 -0.00012 -0.00082 -0.00014 -0.00096 1.87011 A3 1.79361 0.00042 -0.00035 0.00142 0.00107 1.79468 A4 1.79449 0.00014 -0.00047 0.00099 0.00051 1.79501 A5 1.91262 -0.00014 -0.00041 -0.00002 -0.00044 1.91218 A6 2.09886 -0.00012 0.00021 -0.00019 0.00002 2.09888 A7 2.27166 0.00026 0.00020 0.00023 0.00043 2.27209 A8 1.94918 0.00005 0.00011 0.00007 0.00018 1.94936 A9 1.99939 -0.00026 0.00070 -0.00150 -0.00080 1.99858 A10 2.15903 0.00016 -0.00073 0.00112 0.00040 2.15943 A11 2.12476 0.00010 0.00003 0.00038 0.00041 2.12517 A12 1.92464 -0.00016 0.00054 -0.00088 -0.00034 1.92430 A13 2.21658 0.00010 -0.00100 0.00096 -0.00004 2.21654 A14 2.14195 0.00006 0.00045 -0.00007 0.00038 2.14233 A15 1.92533 -0.00002 -0.00046 0.00019 -0.00027 1.92506 A16 1.88701 0.00003 -0.00048 0.00041 -0.00007 1.88694 A17 1.90408 0.00001 0.00014 0.00011 0.00025 1.90433 A18 1.96152 0.00005 -0.00068 0.00071 0.00003 1.96155 A19 1.87548 -0.00008 0.00074 -0.00103 -0.00029 1.87519 A20 1.90989 0.00001 0.00078 -0.00041 0.00037 1.91026 A21 1.98188 -0.00008 -0.00101 0.00046 -0.00054 1.98134 A22 2.00691 -0.00008 0.00103 -0.00103 0.00000 2.00691 A23 2.00171 -0.00006 0.00077 -0.00079 -0.00002 2.00169 A24 2.11607 0.00016 -0.00121 0.00083 -0.00039 2.11569 A25 2.10480 0.00012 0.00085 0.00020 0.00105 2.10585 A26 2.03607 -0.00010 -0.00084 -0.00032 -0.00115 2.03492 A27 2.14947 0.00009 -0.00025 0.00028 0.00003 2.14950 A28 1.94470 0.00004 0.00112 -0.00002 0.00110 1.94580 A29 2.07493 -0.00008 0.00011 -0.00022 -0.00011 2.07482 A30 2.10573 0.00004 -0.00058 0.00034 -0.00024 2.10549 A31 2.09933 0.00006 -0.00086 0.00062 -0.00025 2.09908 A32 2.08531 -0.00004 0.00088 -0.00056 0.00033 2.08564 A33 2.09845 -0.00002 -0.00003 -0.00006 -0.00009 2.09836 A34 2.10946 0.00018 -0.00033 0.00066 0.00033 2.10979 A35 2.07374 -0.00000 -0.00036 0.00014 -0.00023 2.07352 A36 2.08291 -0.00017 0.00046 -0.00058 -0.00013 2.08279 A37 2.01266 0.00011 0.00259 -0.00033 0.00226 2.01491 A38 2.06756 -0.00010 -0.00115 0.00002 -0.00113 2.06643 A39 2.18277 0.00000 -0.00138 0.00068 -0.00069 2.18208 A40 2.15910 -0.00004 -0.00299 0.00045 -0.00255 2.15656 A41 2.06344 -0.00003 -0.00073 -0.00004 -0.00077 2.06267 A42 2.13051 0.00003 -0.00090 0.00022 -0.00068 2.12983 A43 2.07969 0.00001 0.00187 -0.00003 0.00183 2.08152 A44 2.18381 -0.00012 0.00043 -0.00070 -0.00027 2.18353 A45 2.03283 0.00007 0.00099 -0.00060 0.00039 2.03322 A46 2.13029 -0.00013 -0.00008 -0.00068 -0.00076 2.12953 A47 1.93603 0.00009 -0.00127 0.00104 -0.00024 1.93579 A48 1.94840 0.00005 -0.00037 0.00074 0.00036 1.94877 A49 1.99317 -0.00011 0.00067 -0.00078 -0.00011 1.99306 A50 2.19321 -0.00014 0.00022 -0.00052 -0.00030 2.19291 A51 2.09674 0.00025 -0.00089 0.00129 0.00041 2.09715 A52 1.93226 -0.00016 0.00068 -0.00093 -0.00025 1.93201 A53 2.09965 0.00019 -0.00016 0.00079 0.00063 2.10028 A54 2.25127 -0.00003 -0.00052 0.00014 -0.00039 2.25088 A55 1.99669 0.00005 -0.00059 0.00060 0.00001 1.99670 A56 2.07868 0.00003 -0.00035 0.00028 -0.00007 2.07861 A57 2.20779 -0.00008 0.00094 -0.00087 0.00007 2.20785 A58 2.11639 -0.00007 0.00085 -0.00075 0.00010 2.11649 A59 2.08755 0.00001 -0.00038 0.00024 -0.00013 2.08741 A60 2.07925 0.00006 -0.00047 0.00050 0.00003 2.07928 A61 2.10657 -0.00004 0.00031 -0.00032 -0.00001 2.10656 A62 2.10086 0.00001 -0.00061 0.00040 -0.00021 2.10065 A63 2.07572 0.00003 0.00030 -0.00008 0.00022 2.07594 A64 2.08700 -0.00000 0.00059 -0.00038 0.00021 2.08721 A65 2.10218 -0.00000 0.00051 -0.00032 0.00019 2.10238 A66 2.09400 0.00000 -0.00110 0.00069 -0.00040 2.09359 A67 2.10017 0.00003 -0.00126 0.00088 -0.00039 2.09978 A68 2.09101 -0.00001 0.00054 -0.00042 0.00012 2.09113 A69 2.09201 -0.00002 0.00072 -0.00045 0.00027 2.09227 A70 2.08713 0.00000 0.00091 -0.00055 0.00036 2.08749 A71 2.09364 -0.00001 -0.00110 0.00065 -0.00045 2.09319 A72 2.10242 0.00001 0.00019 -0.00010 0.00009 2.10250 A73 2.10624 -0.00005 -0.00008 -0.00013 -0.00021 2.10603 A74 2.07856 0.00002 -0.00082 0.00058 -0.00024 2.07832 A75 2.09838 0.00004 0.00091 -0.00045 0.00045 2.09883 A76 3.14299 -0.00011 -0.00113 -0.00002 -0.00115 3.14184 A77 3.14150 0.00000 -0.00000 0.00010 0.00010 3.14160 D1 0.00888 -0.00001 0.00026 -0.00019 0.00007 0.00895 D2 3.13864 -0.00001 0.00041 -0.00104 -0.00063 3.13801 D3 -0.01027 0.00001 -0.00023 0.00031 0.00008 -0.01019 D4 3.12733 0.00001 -0.00051 0.00049 -0.00002 3.12731 D5 -0.89343 -0.00006 -0.00388 -0.00095 -0.00483 -0.89826 D6 1.65179 -0.00001 -0.00608 -0.00026 -0.00634 1.64545 D7 2.87222 -0.00009 -0.00505 -0.00085 -0.00590 2.86633 D8 -0.00642 -0.00003 0.00026 -0.00093 -0.00066 -0.00708 D9 3.13438 0.00001 -0.00008 0.00035 0.00027 3.13465 D10 0.00559 0.00001 0.00015 0.00019 0.00034 0.00593 D11 -3.13166 0.00001 0.00290 -0.00158 0.00132 -3.13034 D12 -0.00071 -0.00002 0.00062 -0.00107 -0.00045 -0.00116 D13 3.13193 0.00002 0.00008 0.00089 0.00097 3.13290 D14 0.00451 0.00003 -0.00055 0.00125 0.00069 0.00521 D15 -3.13630 -0.00000 -0.00022 -0.00001 -0.00022 -3.13653 D16 -0.00327 0.00001 -0.00051 0.00057 0.00007 -0.00320 D17 3.13420 0.00001 -0.00312 0.00225 -0.00087 3.13334 D18 -3.13474 -0.00004 0.00010 -0.00164 -0.00154 -3.13628 D19 0.00273 -0.00003 -0.00251 0.00004 -0.00247 0.00026 D20 -0.82429 0.00003 0.00426 -0.00178 0.00248 -0.82182 D21 -2.97556 -0.00004 0.00571 -0.00306 0.00266 -2.97291 D22 1.23202 -0.00007 0.00497 -0.00286 0.00211 1.23414 D23 2.30626 0.00008 0.00359 0.00063 0.00422 2.31049 D24 0.15500 0.00001 0.00504 -0.00064 0.00440 0.15940 D25 -1.92060 -0.00002 0.00431 -0.00045 0.00386 -1.91675 D26 -0.00483 0.00000 -0.00021 0.00001 -0.00019 -0.00502 D27 -3.13531 0.00001 -0.00036 0.00083 0.00047 -3.13484 D28 -0.00343 0.00000 0.00002 0.00024 0.00026 -0.00317 D29 -3.13749 -0.00001 0.00031 -0.00032 -0.00001 -3.13750 D30 1.20133 -0.00005 0.00230 -0.00034 0.00196 1.20329 D31 -1.30247 -0.00001 0.00380 -0.00037 0.00343 -1.29904 D32 -2.60492 -0.00010 0.00345 -0.00082 0.00262 -2.60229 D33 -2.97460 0.00001 0.00090 0.00080 0.00170 -2.97290 D34 0.80479 0.00005 0.00240 0.00078 0.00317 0.80796 D35 -0.49766 -0.00004 0.00205 0.00032 0.00237 -0.49530 D36 -0.87251 -0.00000 0.00195 0.00003 0.00198 -0.87053 D37 2.90688 0.00004 0.00345 0.00001 0.00345 2.91033 D38 1.60443 -0.00005 0.00310 -0.00045 0.00265 1.60707 D39 -0.03678 0.00000 0.00018 -0.00038 -0.00021 -0.03698 D40 -2.56228 -0.00004 -0.00025 -0.00026 -0.00051 -2.56279 D41 2.45859 -0.00004 -0.00203 0.00016 -0.00188 2.45671 D42 -0.06692 -0.00008 -0.00246 0.00028 -0.00218 -0.06910 D43 0.07370 -0.00002 -0.00120 0.00030 -0.00090 0.07280 D44 2.66787 -0.00002 0.00093 -0.00068 0.00025 2.66811 D45 -2.39623 0.00003 -0.00174 0.00034 -0.00140 -2.39763 D46 0.19794 0.00004 0.00039 -0.00064 -0.00025 0.19769 D47 -2.89022 -0.00002 0.00320 0.00074 0.00394 -2.88628 D48 0.26603 -0.00001 0.00413 0.00064 0.00477 0.27080 D49 -0.29509 0.00004 0.00320 0.00075 0.00395 -0.29114 D50 2.86115 0.00006 0.00413 0.00065 0.00478 2.86593 D51 2.27647 0.00006 0.00408 0.00103 0.00510 2.28157 D52 -0.85047 0.00007 0.00500 0.00093 0.00593 -0.84454 D53 0.09305 -0.00009 -0.00428 -0.00278 -0.00706 0.08599 D54 3.08969 -0.00004 -0.00256 -0.00165 -0.00421 3.08548 D55 -2.46049 -0.00008 -0.00410 -0.00257 -0.00667 -2.46715 D56 0.53615 -0.00004 -0.00239 -0.00143 -0.00382 0.53233 D57 1.26256 -0.00006 -0.00526 -0.00264 -0.00790 1.25467 D58 -2.02398 -0.00002 -0.00355 -0.00150 -0.00505 -2.02903 D59 -0.19831 -0.00001 -0.00192 0.00029 -0.00163 -0.19993 D60 -2.55183 -0.00004 0.00041 -0.00145 -0.00104 -2.55288 D61 2.31971 0.00001 -0.00038 0.00045 0.00008 2.31979 D62 -0.03382 -0.00003 0.00196 -0.00129 0.00066 -0.03316 D63 3.13680 -0.00003 0.00106 -0.00196 -0.00090 3.13590 D64 -0.20459 -0.00001 -0.00037 -0.00068 -0.00105 -0.20565 D65 -0.01956 -0.00004 0.00014 -0.00187 -0.00173 -0.02129 D66 2.92224 -0.00002 -0.00130 -0.00059 -0.00189 2.92035 D67 -2.83100 0.00006 -0.00363 0.00229 -0.00135 -2.83235 D68 0.51419 -0.00000 -0.00389 0.00042 -0.00346 0.51072 D69 0.50629 0.00002 -0.00223 0.00097 -0.00126 0.50502 D70 -2.43171 -0.00004 -0.00248 -0.00089 -0.00338 -2.43509 D71 -0.26736 -0.00007 0.00288 -0.00181 0.00107 -0.26629 D72 2.65532 -0.00002 0.00323 0.00009 0.00332 2.65864 D73 2.72725 0.00009 0.00142 0.00313 0.00456 2.73181 D74 -0.26358 0.00005 -0.00038 0.00198 0.00160 -0.26199 D75 -0.12711 0.00004 0.00538 -0.00006 0.00532 -0.12180 D76 3.00200 0.00003 0.00555 -0.00097 0.00458 3.00658 D77 1.19084 -0.00002 0.00568 -0.00065 0.00503 1.19586 D78 -1.96323 -0.00003 0.00585 -0.00156 0.00428 -1.95895 D79 -2.74369 0.00004 0.00298 0.00122 0.00420 -2.73949 D80 0.38542 0.00002 0.00315 0.00030 0.00346 0.38888 D81 0.01006 -0.00001 0.00017 -0.00038 -0.00021 0.00985 D82 -3.13972 0.00000 -0.00015 0.00023 0.00008 -3.13964 D83 -3.12709 -0.00001 0.00048 -0.00058 -0.00010 -3.12719 D84 0.00631 0.00000 0.00015 0.00004 0.00019 0.00650 D85 -3.01714 -0.00000 -0.00055 -0.00009 -0.00064 -3.01779 D86 0.12528 0.00000 -0.00046 -0.00000 -0.00046 0.12482 D87 0.13298 -0.00001 -0.00021 -0.00073 -0.00095 0.13203 D88 -3.00778 -0.00001 -0.00012 -0.00064 -0.00076 -3.00854 D89 -3.13345 0.00000 -0.00006 0.00012 0.00005 -3.13339 D90 0.01712 -0.00000 0.00019 -0.00023 -0.00004 0.01708 D91 0.00732 -0.00000 -0.00016 0.00003 -0.00013 0.00719 D92 -3.12530 -0.00001 0.00009 -0.00032 -0.00023 -3.12552 D93 3.13500 -0.00000 -0.00003 -0.00005 -0.00008 3.13492 D94 -0.00512 -0.00000 -0.00005 -0.00008 -0.00013 -0.00526 D95 -0.00578 0.00000 0.00007 0.00004 0.00010 -0.00567 D96 3.13728 0.00000 0.00004 0.00001 0.00005 3.13733 D97 -0.00381 0.00000 0.00009 0.00001 0.00011 -0.00371 D98 -3.14096 -0.00000 0.00021 -0.00020 0.00001 -3.14096 D99 3.12893 0.00001 -0.00016 0.00036 0.00020 3.12913 D100 -0.00822 0.00000 -0.00004 0.00014 0.00010 -0.00812 D101 -0.00131 -0.00000 0.00006 -0.00011 -0.00005 -0.00137 D102 -3.14056 -0.00000 -0.00009 -0.00002 -0.00011 -3.14067 D103 3.13586 0.00000 -0.00005 0.00010 0.00005 3.13591 D104 -0.00339 0.00000 -0.00020 0.00019 -0.00001 -0.00340 D105 0.00283 0.00000 -0.00015 0.00017 0.00002 0.00286 D106 -3.14001 -0.00000 -0.00008 0.00003 -0.00005 -3.14006 D107 -3.14111 0.00000 0.00000 0.00008 0.00009 -3.14102 D108 -0.00076 -0.00000 0.00007 -0.00006 0.00001 -0.00076 D109 0.00076 -0.00000 0.00009 -0.00014 -0.00005 0.00071 D110 3.14087 -0.00000 0.00011 -0.00011 0.00000 3.14087 D111 -3.13958 0.00000 0.00002 0.00001 0.00003 -3.13955 D112 0.00053 0.00000 0.00005 0.00004 0.00008 0.00061 Item Value Threshold Converged? Maximum Force 0.000438 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.031320 0.000006 NO RMS Displacement 0.005591 0.000004 NO Predicted change in Energy=-6.178535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.620182 5.310271 7.284136 2 9 0 -1.118412 7.946465 3.851822 3 9 0 3.884717 9.615045 3.858540 4 8 0 3.107884 5.624321 4.900794 5 1 0 3.253457 5.385837 3.963385 6 7 0 5.279371 7.439990 0.955303 7 7 0 4.356084 6.044902 2.461145 8 7 0 4.957790 7.079470 3.086157 9 7 0 2.050078 7.542679 8.476186 10 7 0 -0.378668 9.405922 15.451686 11 6 0 4.572310 6.307029 1.184614 12 6 0 5.499594 7.900574 2.175129 13 6 0 4.936479 7.171534 4.538142 14 6 0 3.534431 6.926010 5.060177 15 6 0 2.419137 8.006384 4.919851 16 6 0 1.059483 7.517392 4.587498 17 6 0 0.114433 8.376698 4.162244 18 6 0 0.349409 9.806911 4.275326 19 6 0 1.638449 10.187294 4.216823 20 6 0 2.661920 9.346265 4.360589 21 6 0 3.068383 7.578452 6.292708 22 6 0 2.284575 6.920356 7.358449 23 6 0 0.986224 5.531038 8.861392 24 6 0 1.314367 6.767845 9.345674 25 6 0 0.950531 7.318459 10.664924 26 6 0 0.332864 6.523446 11.639585 27 6 0 -0.012652 7.055448 12.871637 28 6 0 0.262927 8.400494 13.145679 29 6 0 0.884627 9.203932 12.183908 30 6 0 1.224387 8.661217 10.953498 31 6 0 -0.092562 8.957339 14.423195 32 1 0 4.207276 5.658817 0.401137 33 1 0 6.028644 8.803578 2.443503 34 1 0 0.827910 6.465791 4.703170 35 1 0 -0.476513 10.444258 4.585827 36 1 0 3.695965 8.370920 6.688230 37 1 0 0.411962 4.747212 9.333237 38 1 0 0.125144 5.477286 11.442702 39 1 0 -0.489844 6.436688 13.623071 40 1 0 1.096466 10.244414 12.403151 41 1 0 1.705632 9.274088 10.200653 42 1 0 5.318112 8.149665 4.820462 43 1 0 5.582446 6.394264 4.955658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.121542 0.000000 3 F 5.949278 5.274041 0.000000 4 O 2.827048 4.935005 4.197099 0.000000 5 H 3.701443 5.067791 4.277345 0.978162 0.000000 6 N 7.614427 7.041163 3.886478 4.855813 4.168025 7 N 5.593397 5.959869 3.862748 2.772504 1.976582 8 N 5.647364 6.185318 2.859580 2.971955 2.557864 9 N 2.566990 5.620242 5.383610 4.193147 5.144459 10 N 9.353001 11.714695 12.353996 11.737882 12.701750 11 C 6.849289 6.495081 4.308786 4.052238 3.210847 12 C 6.918198 6.827255 2.895015 4.281455 3.816660 13 C 4.690694 6.142741 2.745689 2.422632 2.520242 14 C 3.349770 4.914305 2.966064 1.379036 1.911552 15 C 3.673853 3.695745 2.421176 2.479709 2.911731 16 C 3.529536 2.338493 3.593532 2.806745 3.121948 17 C 4.627793 1.342151 3.980048 4.133011 4.340307 18 C 5.557660 2.407304 3.564958 5.049204 5.298745 19 C 5.761432 3.571390 2.345539 4.842290 5.072126 20 C 5.091325 4.063151 1.348899 3.787291 4.024012 21 C 2.867902 4.860309 3.277085 2.399503 3.204303 22 C 1.743363 4.992960 4.697996 2.897864 3.849667 23 C 1.714169 5.946392 7.078764 4.494049 5.399250 24 C 2.543223 6.122906 6.694915 4.927607 5.885495 25 C 3.988857 7.147956 7.759550 6.383531 7.345006 26 C 4.700948 8.048629 9.094960 7.343055 8.291444 27 C 6.077166 9.130918 10.147755 8.678721 9.633899 28 C 6.763823 9.406913 10.042084 9.153089 10.116617 29 C 6.301539 8.661238 8.858967 8.414287 9.368361 30 C 4.984948 7.512215 7.637118 7.028906 7.981661 31 C 8.197606 10.669028 11.307664 10.584327 11.548120 32 H 7.361401 6.745630 5.263974 4.632145 3.697824 33 H 7.420880 7.334740 2.693925 4.967574 4.657537 34 H 2.936717 2.589471 4.469370 2.438320 2.756240 35 H 6.167238 2.681374 4.498541 6.014889 6.315673 36 H 3.745872 5.603892 3.096873 3.329351 4.065872 37 H 2.444513 6.528643 8.107289 5.261546 6.108784 38 H 4.422296 8.078659 9.422046 7.191308 8.107705 39 H 6.775184 9.907161 11.161756 9.470042 10.412787 40 H 7.129121 9.127513 9.010040 9.037501 9.974368 41 H 4.921912 7.074282 6.714690 6.586016 7.511176 42 H 5.273191 6.512173 2.264344 3.356922 3.554732 43 H 4.721905 6.966296 3.802549 2.592158 2.725017 6 7 8 9 10 6 N 0.000000 7 N 2.250843 0.000000 8 N 2.184933 1.350193 0.000000 9 N 8.185510 6.613752 6.141804 0.000000 10 N 15.685134 14.229142 13.667350 7.617616 0.000000 11 C 1.355036 1.320983 2.088331 7.813803 15.416376 12 C 1.322351 2.198394 1.340796 7.192396 14.597499 13 C 3.609208 2.433120 1.455057 4.896657 12.342962 14 C 4.489876 2.864687 2.438494 3.775275 11.377423 15 C 4.921319 3.693834 3.265939 3.605378 10.986627 16 C 5.568329 4.190129 4.200309 4.012956 11.120495 17 C 6.151299 5.130557 5.128242 4.801293 11.346980 18 C 6.397609 5.787695 5.485457 5.066187 11.207226 19 C 5.607272 5.256173 4.685616 5.030467 11.441217 20 C 4.699032 4.168582 3.468941 4.534910 11.500485 21 C 5.778887 4.323289 3.755104 2.409523 9.955334 22 C 7.087956 5.388985 5.042209 1.300619 8.875324 23 C 9.196818 7.251426 7.178044 2.308002 7.765928 24 C 9.304374 7.561179 7.249358 1.377552 6.863614 25 C 10.631574 8.973390 8.576301 2.459645 5.388632 26 C 11.809398 10.032899 9.739621 3.740956 4.831880 27 C 13.044248 11.335140 10.975494 4.879778 3.509324 28 C 13.217131 11.681696 11.179482 5.072861 2.596189 29 C 12.186338 10.796416 10.191813 4.226729 3.509286 30 C 10.858094 9.421926 8.850721 2.840768 4.833018 31 C 14.578893 13.090583 12.552325 6.477583 1.157963 32 H 2.151527 2.101152 3.129035 8.567897 16.173766 33 H 2.153026 3.226152 2.128915 7.335674 14.513073 34 H 5.900092 4.201409 4.477414 4.109627 11.208514 35 H 7.438853 6.871870 6.565246 5.471537 10.915796 36 H 6.019989 4.869740 4.029265 2.567433 9.719671 37 H 10.056466 8.029056 8.070315 3.351507 7.730724 38 H 11.849212 9.944416 9.785362 4.095294 5.635598 39 H 13.955745 12.174774 11.879244 5.845070 3.488917 40 H 12.506587 11.274063 10.570386 4.861049 3.488933 41 H 10.080279 8.795028 8.124588 2.467834 5.651109 42 H 3.929961 3.304830 2.069532 4.940931 12.126599 43 H 4.145870 2.801537 2.086800 5.117675 12.440722 11 12 13 14 15 11 C 0.000000 12 C 2.092932 0.000000 13 C 3.482261 2.536223 0.000000 14 C 4.059596 3.624243 1.516094 0.000000 15 C 4.634216 4.127215 2.679493 1.559095 0.000000 16 C 5.038308 5.067636 3.892705 2.588150 1.482643 17 C 5.746519 5.759798 4.984561 3.821932 2.454132 18 C 6.295600 5.879571 5.296744 4.365770 2.817994 19 C 5.732215 4.930115 4.480519 3.865483 2.420762 20 C 4.793054 3.862466 3.151919 2.666145 1.472073 21 C 5.474572 4.792599 2.594970 1.470379 1.577777 22 C 6.612575 6.177700 3.879410 2.616148 2.672887 23 C 8.508531 8.407813 6.081631 4.784197 4.869941 24 C 8.799401 8.379494 6.032829 4.828994 4.726776 25 C 10.198851 9.649323 7.310734 6.184153 5.969582 26 C 11.283889 10.870487 8.487861 7.328076 7.190721 27 C 12.576506 12.062933 9.693013 8.580062 8.369515 28 C 12.884893 12.166575 9.871278 8.846026 8.512862 29 C 11.957237 11.098302 8.888525 7.934603 7.520330 30 C 10.591595 9.793657 7.560130 6.563420 6.185558 31 C 14.284439 13.505705 11.233638 10.244388 9.875550 32 H 1.080400 3.137293 4.464847 4.874952 5.396970 33 H 3.152533 1.080432 2.871220 4.073492 4.449309 34 H 5.140620 5.502202 4.172008 2.768485 2.225394 35 H 7.360403 6.927889 6.325621 5.356374 3.799946 36 H 5.942846 4.882866 2.756861 2.182754 2.211412 37 H 9.281249 9.330927 7.024353 5.723287 5.841997 38 H 11.211339 10.983849 8.584426 7.379612 7.362495 39 H 13.429722 13.002758 10.607588 9.474038 9.309789 40 H 12.387093 11.379523 9.276134 8.418714 7.921996 41 H 9.915152 8.982745 6.850046 5.939905 5.477503 42 H 4.143781 2.663224 1.087239 2.176307 2.904214 43 H 3.904966 3.163411 1.093499 2.118500 3.550596 16 17 18 19 20 16 C 0.000000 17 C 1.346242 0.000000 18 C 2.417345 1.453792 0.000000 19 C 2.756987 2.367248 1.345266 0.000000 20 C 2.442144 2.732964 2.359486 1.332476 0.000000 21 C 2.635744 3.728524 4.053231 3.627680 2.650180 22 C 3.087956 4.128702 4.645721 4.578228 3.874866 23 C 4.713507 5.562356 6.302431 6.608944 6.133608 24 C 4.823591 5.558436 5.989617 6.172745 5.771934 25 C 6.081658 6.641068 6.883365 7.090942 6.839992 26 C 7.158759 7.706678 8.063109 8.380079 8.147183 27 C 8.365992 8.809959 9.033172 9.350957 9.210815 28 C 8.640419 8.984694 8.981573 9.209190 9.155734 29 C 7.783344 8.100902 7.949573 8.062859 8.023923 30 C 6.470045 6.887241 6.831997 6.919765 6.782495 31 C 10.007077 10.279451 10.192956 10.424932 10.440042 32 H 5.557744 6.187420 6.862883 6.454877 5.626958 33 H 5.562692 6.173669 6.051113 4.932863 3.912104 34 H 1.082991 2.110264 3.402219 3.839673 3.431921 35 H 3.305425 2.191676 1.088471 2.162235 3.332579 36 H 3.477445 4.382695 4.368480 3.693296 2.727354 37 H 5.533103 6.324624 7.154505 7.568121 7.137284 38 H 7.213103 7.836567 8.376588 8.757145 8.459347 39 H 9.230923 9.676572 9.972116 10.347666 10.207489 40 H 8.277830 8.506781 8.173803 8.204449 8.242580 41 H 5.917010 6.308694 6.101864 6.053485 5.918280 42 H 4.311608 5.250054 5.266085 4.249262 2.949354 43 H 4.674842 5.870155 6.284400 5.521599 4.194983 21 22 23 24 25 21 C 0.000000 22 C 1.477583 0.000000 23 C 3.889143 2.423790 0.000000 24 C 3.613068 2.216670 1.368174 0.000000 25 C 4.865097 3.587608 2.539464 1.475118 0.000000 26 C 6.097966 4.721740 3.021607 2.507011 1.401257 27 C 7.283448 5.974172 4.404956 3.778373 2.422081 28 C 7.450473 6.306338 5.206924 4.267447 2.792444 29 C 6.489777 5.519024 4.953745 3.764939 2.422119 30 C 5.127930 4.132671 3.772486 2.485569 1.400454 31 C 8.831631 7.727270 6.620949 5.705659 4.230670 32 H 6.300213 7.327514 9.053586 9.465919 10.895234 33 H 5.008039 6.459201 8.793453 8.602824 9.776736 34 H 2.963842 3.062516 4.264931 4.677683 6.023669 35 H 4.867501 5.265826 6.675312 6.275302 6.983015 36 H 1.085497 2.131983 4.486676 3.912016 4.945622 37 H 4.931258 3.482674 1.080184 2.213017 2.945294 38 H 6.292853 4.840115 2.721674 2.734469 2.162434 39 H 8.227930 6.868539 5.066811 4.654135 3.406294 40 H 6.952217 6.157108 5.896790 4.634887 3.406456 41 H 4.472617 3.735418 4.039999 2.676814 2.147140 42 H 2.748650 4.141851 6.477004 6.198141 7.343324 43 H 3.083913 4.114138 6.093043 6.134191 7.409756 26 27 28 29 30 26 C 0.000000 27 C 1.385770 0.000000 28 C 2.407597 1.400069 0.000000 29 C 2.790293 2.427770 1.398938 0.000000 30 C 2.415697 2.790702 2.407912 1.387042 0.000000 31 C 3.722003 2.455791 1.438226 2.455629 3.723015 32 H 11.918950 13.239023 13.619766 12.745255 11.369448 33 H 11.054810 12.177815 12.163163 11.022553 9.773493 34 H 6.954296 8.232744 8.679760 7.966308 6.636541 35 H 8.110694 8.964030 8.831467 7.818052 6.827849 36 H 6.264146 7.329313 7.313362 6.228965 4.938165 37 H 2.912130 4.246000 5.282366 5.311505 4.313318 38 H 1.084602 2.133410 3.385891 3.874802 3.403685 39 H 2.149092 1.084080 2.156641 3.408519 3.874757 40 H 3.874497 3.408684 2.155499 1.084226 2.150435 41 H 3.394267 3.874148 3.393780 2.147620 1.083505 42 H 8.602193 9.717807 9.743052 8.659538 7.391509 43 H 8.499981 9.716224 9.969889 9.067046 7.752795 31 32 33 34 35 31 C 0.000000 32 H 15.032863 0.000000 33 H 13.453840 4.168712 0.000000 34 H 10.076406 5.529811 6.133431 0.000000 35 H 9.956513 7.896199 7.042617 4.188494 0.000000 36 H 8.632873 6.866184 4.862745 3.974383 5.111595 37 H 6.624755 9.747710 9.770858 4.956213 7.468843 38 H 4.587101 11.773399 11.265039 6.847796 8.488200 39 H 2.674268 14.053027 13.155820 9.016760 9.885979 40 H 2.674122 13.219425 11.207006 8.581365 7.976513 41 H 4.600401 10.740527 8.892873 6.235322 6.136556 42 H 11.051706 5.193141 2.565617 4.796989 6.236817 43 H 11.331783 4.814108 3.509246 4.761772 7.297274 36 37 38 39 40 36 H 0.000000 37 H 5.559856 0.000000 38 H 6.612782 2.250581 0.000000 39 H 8.327921 4.697899 2.460218 0.000000 40 H 6.551923 6.333415 4.958976 4.301554 0.000000 41 H 4.136937 4.787337 4.296084 4.958216 2.482663 42 H 2.483722 7.484126 8.829643 10.684221 8.927903 43 H 3.235396 6.972079 8.526707 10.582937 9.508566 41 42 43 41 H 0.000000 42 H 6.577294 0.000000 43 H 7.129729 1.780332 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3274123 0.0637893 0.0618683 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2403733557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.007126 -0.002058 0.001459 Rot= 1.000000 0.000031 0.000061 -0.000159 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2882 1792. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22370437 A.U. after 10 cycles NFock= 10 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 -0.000066018 -0.000046843 0.000058489 2 9 0.000184138 0.000078660 0.000015431 3 9 0.000144155 0.000049455 0.000037950 4 8 -0.000013254 -0.000231466 -0.000281283 5 1 -0.000040827 0.000053618 0.000200622 6 7 0.000027621 0.000151599 0.000068798 7 7 -0.000067194 -0.000123671 -0.000058314 8 7 -0.000035553 0.000169154 0.000049910 9 7 0.000064988 0.000077045 -0.000136435 10 7 -0.000039097 0.000048190 0.000129809 11 6 -0.000016628 -0.000171733 0.000062379 12 6 0.000076667 0.000095976 -0.000203988 13 6 0.000259202 -0.000064753 -0.000031606 14 6 0.000021072 0.000313674 0.000100108 15 6 -0.000139502 -0.000163868 0.000145107 16 6 0.000250848 0.000107368 0.000068778 17 6 -0.000421793 -0.000115127 -0.000185762 18 6 -0.000027140 0.000041468 0.000153126 19 6 0.000165535 -0.000078177 -0.000246930 20 6 -0.000239281 0.000054969 0.000102935 21 6 0.000057831 0.000008677 -0.000216787 22 6 0.000036826 0.000196375 0.000022514 23 6 -0.000032988 -0.000139958 -0.000001582 24 6 -0.000084929 -0.000121426 0.000067986 25 6 -0.000024993 -0.000111404 -0.000042437 26 6 -0.000065896 -0.000130276 0.000093563 27 6 -0.000047275 -0.000176124 0.000003627 28 6 -0.000021657 0.000083575 0.000092505 29 6 0.000087955 0.000084456 -0.000142692 30 6 0.000035878 0.000294367 0.000135115 31 6 0.000089240 -0.000126172 -0.000287058 32 1 -0.000011093 0.000005468 0.000050646 33 1 -0.000003941 -0.000054987 0.000034143 34 1 0.000000588 0.000018651 0.000060696 35 1 -0.000022316 -0.000029822 0.000042201 36 1 0.000017193 -0.000063574 -0.000026155 37 1 0.000007261 0.000038694 0.000033014 38 1 -0.000005109 0.000045693 0.000023170 39 1 0.000005341 -0.000021785 -0.000031013 40 1 0.000009521 0.000000521 -0.000018888 41 1 -0.000025909 -0.000012164 0.000059242 42 1 0.000045256 -0.000081574 0.000020617 43 1 -0.000134723 0.000047252 -0.000021553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421793 RMS 0.000116868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248935 RMS 0.000065069 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.31D-06 DEPred=-6.18D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.5439D-01 8.7460D-02 Trust test= 1.02D+00 RLast= 2.92D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00272 0.00980 0.01061 0.01102 0.01137 Eigenvalues --- 0.01440 0.01574 0.01580 0.01635 0.01721 Eigenvalues --- 0.01770 0.01788 0.01852 0.01922 0.02058 Eigenvalues --- 0.02091 0.02100 0.02114 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02310 0.02330 0.02381 0.02485 0.02505 Eigenvalues --- 0.02526 0.02572 0.02647 0.02766 0.02924 Eigenvalues --- 0.03413 0.04667 0.05567 0.05764 0.06699 Eigenvalues --- 0.07805 0.09143 0.09235 0.11180 0.12753 Eigenvalues --- 0.13544 0.15635 0.15808 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16244 Eigenvalues --- 0.16307 0.17842 0.18040 0.20598 0.21105 Eigenvalues --- 0.21959 0.22385 0.22960 0.23180 0.23294 Eigenvalues --- 0.23777 0.24254 0.24447 0.24503 0.24707 Eigenvalues --- 0.24949 0.24997 0.25174 0.25916 0.26345 Eigenvalues --- 0.29187 0.30141 0.30561 0.31375 0.32028 Eigenvalues --- 0.33148 0.33443 0.33935 0.34513 0.34959 Eigenvalues --- 0.35060 0.35114 0.35133 0.35234 0.35293 Eigenvalues --- 0.35401 0.35437 0.35516 0.35605 0.35679 Eigenvalues --- 0.35918 0.35942 0.36427 0.39721 0.41248 Eigenvalues --- 0.41984 0.42489 0.43307 0.45730 0.46428 Eigenvalues --- 0.46722 0.47446 0.47907 0.48674 0.48967 Eigenvalues --- 0.49743 0.51283 0.52207 0.53100 0.54261 Eigenvalues --- 0.54847 0.56814 0.58303 0.59047 0.60515 Eigenvalues --- 0.62145 0.64751 1.30294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.08324860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67579 -0.29529 -0.27590 -0.18078 -0.05791 RFO-DIIS coefs: 0.03660 0.08724 0.01025 Iteration 1 RMS(Cart)= 0.00426785 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29448 0.00014 -0.00016 0.00040 0.00024 3.29472 R2 3.23931 -0.00003 0.00031 -0.00027 0.00004 3.23935 R3 2.53630 -0.00020 -0.00095 0.00036 -0.00059 2.53571 R4 2.54905 0.00013 0.00097 -0.00040 0.00057 2.54962 R5 1.84846 -0.00021 0.00141 -0.00114 0.00027 1.84873 R6 2.60600 0.00020 -0.00010 0.00025 0.00014 2.60614 R7 2.56065 0.00017 -0.00057 0.00053 -0.00004 2.56061 R8 2.49888 -0.00007 -0.00081 0.00036 -0.00045 2.49844 R9 2.55149 0.00010 0.00082 -0.00050 0.00032 2.55181 R10 2.49630 -0.00010 0.00004 -0.00011 -0.00007 2.49623 R11 2.53374 0.00009 0.00059 -0.00020 0.00039 2.53413 R12 2.74966 -0.00001 -0.00055 0.00036 -0.00019 2.74947 R13 2.45781 -0.00002 -0.00046 0.00027 -0.00019 2.45762 R14 2.60320 0.00022 0.00002 0.00025 0.00027 2.60347 R15 2.18823 0.00014 -0.00020 0.00021 0.00001 2.18824 R16 2.04166 -0.00004 0.00018 -0.00021 -0.00003 2.04163 R17 2.04172 -0.00004 0.00016 -0.00019 -0.00003 2.04170 R18 2.86500 0.00013 0.00042 0.00007 0.00048 2.86548 R19 2.05458 -0.00005 0.00005 -0.00015 -0.00010 2.05448 R20 2.06641 -0.00012 0.00025 -0.00040 -0.00015 2.06626 R21 2.94626 0.00005 0.00016 0.00045 0.00061 2.94687 R22 2.77861 -0.00005 -0.00036 -0.00013 -0.00048 2.77813 R23 2.80179 -0.00012 -0.00050 -0.00022 -0.00073 2.80106 R24 2.78181 0.00001 -0.00004 -0.00031 -0.00036 2.78146 R25 2.98157 -0.00014 0.00080 -0.00039 0.00041 2.98197 R26 2.54403 0.00013 0.00036 0.00000 0.00036 2.54439 R27 2.04656 -0.00001 0.00009 -0.00010 -0.00000 2.04655 R28 2.74727 0.00002 -0.00071 0.00012 -0.00059 2.74668 R29 2.54218 0.00012 0.00020 0.00037 0.00058 2.54276 R30 2.05691 0.00001 0.00031 -0.00013 0.00018 2.05709 R31 2.51801 -0.00007 0.00005 0.00022 0.00026 2.51828 R32 2.79223 0.00008 -0.00006 0.00021 0.00015 2.79237 R33 2.05129 -0.00005 0.00017 -0.00020 -0.00003 2.05126 R34 2.58547 0.00000 -0.00010 0.00010 -0.00000 2.58547 R35 2.04125 -0.00002 0.00018 -0.00016 0.00002 2.04127 R36 2.78757 0.00001 -0.00018 0.00016 -0.00002 2.78755 R37 2.64799 0.00010 -0.00025 0.00033 0.00007 2.64807 R38 2.64647 0.00025 0.00012 0.00031 0.00043 2.64690 R39 2.61873 -0.00011 -0.00029 0.00004 -0.00026 2.61847 R40 2.04960 -0.00005 0.00029 -0.00029 0.00000 2.04960 R41 2.64575 0.00015 0.00007 0.00017 0.00024 2.64599 R42 2.04861 -0.00001 0.00020 -0.00015 0.00005 2.04866 R43 2.64361 0.00010 -0.00002 0.00015 0.00014 2.64375 R44 2.71785 -0.00018 0.00010 -0.00039 -0.00029 2.71756 R45 2.62113 -0.00018 -0.00026 -0.00009 -0.00035 2.62078 R46 2.04889 0.00000 0.00024 -0.00015 0.00009 2.04898 R47 2.04753 -0.00006 0.00008 -0.00017 -0.00009 2.04744 A1 1.55357 0.00010 0.00010 0.00010 0.00020 1.55377 A2 1.87011 0.00000 -0.00059 0.00019 -0.00040 1.86971 A3 1.79468 0.00003 0.00160 -0.00120 0.00039 1.79507 A4 1.79501 -0.00003 0.00075 -0.00075 0.00000 1.79501 A5 1.91218 0.00004 -0.00059 0.00051 -0.00008 1.91211 A6 2.09888 -0.00019 -0.00019 -0.00033 -0.00052 2.09836 A7 2.27209 0.00016 0.00079 -0.00018 0.00061 2.27270 A8 1.94936 -0.00001 0.00034 -0.00024 0.00010 1.94947 A9 1.99858 0.00001 -0.00121 0.00108 -0.00013 1.99846 A10 2.15943 0.00003 0.00052 -0.00031 0.00021 2.15964 A11 2.12517 -0.00005 0.00069 -0.00077 -0.00009 2.12509 A12 1.92430 -0.00005 -0.00055 0.00037 -0.00018 1.92412 A13 2.21654 0.00007 -0.00002 0.00016 0.00014 2.21668 A14 2.14233 -0.00002 0.00056 -0.00052 0.00004 2.14237 A15 1.92506 -0.00013 -0.00076 0.00003 -0.00073 1.92433 A16 1.88694 0.00006 0.00002 0.00036 0.00038 1.88732 A17 1.90433 0.00005 0.00016 0.00008 0.00024 1.90458 A18 1.96155 0.00009 0.00004 0.00049 0.00053 1.96208 A19 1.87519 -0.00005 -0.00005 -0.00061 -0.00066 1.87453 A20 1.91026 -0.00002 0.00061 -0.00037 0.00023 1.91049 A21 1.98134 -0.00010 -0.00101 0.00018 -0.00082 1.98052 A22 2.00691 -0.00008 -0.00021 -0.00019 -0.00040 2.00651 A23 2.00169 0.00000 0.00062 -0.00017 0.00045 2.00214 A24 2.11569 0.00018 0.00028 0.00009 0.00037 2.11605 A25 2.10585 0.00009 0.00070 0.00012 0.00083 2.10668 A26 2.03492 0.00000 -0.00115 0.00021 -0.00094 2.03398 A27 2.14950 0.00001 0.00002 -0.00017 -0.00015 2.14935 A28 1.94580 -0.00001 0.00093 -0.00022 0.00071 1.94651 A29 2.07482 -0.00001 -0.00018 0.00020 0.00002 2.07484 A30 2.10549 0.00002 -0.00006 0.00016 0.00010 2.10559 A31 2.09908 0.00011 -0.00018 0.00042 0.00024 2.09932 A32 2.08564 -0.00007 0.00032 -0.00037 -0.00005 2.08559 A33 2.09836 -0.00004 -0.00016 -0.00004 -0.00019 2.09817 A34 2.10979 0.00009 0.00054 -0.00019 0.00034 2.11013 A35 2.07352 0.00005 -0.00017 0.00019 0.00002 2.07354 A36 2.08279 -0.00013 -0.00039 -0.00009 -0.00049 2.08230 A37 2.01491 0.00000 0.00180 -0.00043 0.00138 2.01629 A38 2.06643 -0.00003 -0.00095 0.00012 -0.00082 2.06561 A39 2.18208 0.00003 -0.00052 0.00020 -0.00032 2.18176 A40 2.15656 0.00002 -0.00162 0.00007 -0.00156 2.15500 A41 2.06267 -0.00002 -0.00045 -0.00022 -0.00067 2.06200 A42 2.12983 0.00001 -0.00045 -0.00002 -0.00046 2.12936 A43 2.08152 0.00001 0.00106 0.00029 0.00135 2.08287 A44 2.18353 -0.00002 -0.00014 0.00035 0.00021 2.18374 A45 2.03322 -0.00001 0.00062 -0.00074 -0.00012 2.03310 A46 2.12953 -0.00013 -0.00039 -0.00033 -0.00073 2.12880 A47 1.93579 0.00008 -0.00010 0.00013 0.00003 1.93582 A48 1.94877 0.00003 -0.00006 0.00025 0.00020 1.94897 A49 1.99306 -0.00008 -0.00015 -0.00004 -0.00019 1.99287 A50 2.19291 -0.00002 -0.00010 -0.00002 -0.00011 2.19280 A51 2.09715 0.00010 0.00024 0.00006 0.00030 2.09745 A52 1.93201 -0.00006 -0.00018 -0.00001 -0.00019 1.93182 A53 2.10028 0.00008 0.00078 -0.00021 0.00057 2.10086 A54 2.25088 -0.00002 -0.00060 0.00022 -0.00038 2.25050 A55 1.99670 0.00005 -0.00011 0.00020 0.00009 1.99679 A56 2.07861 0.00003 -0.00013 0.00015 0.00001 2.07862 A57 2.20785 -0.00008 0.00024 -0.00035 -0.00010 2.20775 A58 2.11649 -0.00008 0.00027 -0.00040 -0.00013 2.11636 A59 2.08741 0.00003 -0.00020 0.00020 0.00000 2.08742 A60 2.07928 0.00005 -0.00007 0.00020 0.00013 2.07941 A61 2.10656 -0.00004 0.00006 -0.00014 -0.00007 2.10649 A62 2.10065 0.00004 -0.00038 0.00037 -0.00001 2.10064 A63 2.07594 -0.00000 0.00031 -0.00024 0.00008 2.07602 A64 2.08721 -0.00005 0.00036 -0.00037 -0.00001 2.08720 A65 2.10238 -0.00001 0.00032 -0.00027 0.00005 2.10243 A66 2.09359 0.00006 -0.00069 0.00064 -0.00005 2.09355 A67 2.09978 0.00011 -0.00071 0.00075 0.00004 2.09982 A68 2.09113 -0.00006 0.00025 -0.00033 -0.00008 2.09105 A69 2.09227 -0.00005 0.00046 -0.00042 0.00004 2.09232 A70 2.08749 -0.00006 0.00060 -0.00056 0.00005 2.08754 A71 2.09319 0.00005 -0.00075 0.00065 -0.00010 2.09309 A72 2.10250 0.00001 0.00015 -0.00009 0.00005 2.10256 A73 2.10603 -0.00002 -0.00025 0.00012 -0.00014 2.10590 A74 2.07832 0.00004 -0.00047 0.00043 -0.00004 2.07828 A75 2.09883 -0.00002 0.00072 -0.00055 0.00017 2.09901 A76 3.14184 -0.00001 -0.00158 0.00076 -0.00082 3.14102 A77 3.14160 -0.00000 0.00006 -0.00033 -0.00027 3.14133 D1 0.00895 -0.00001 0.00003 -0.00048 -0.00046 0.00849 D2 3.13801 -0.00001 -0.00017 -0.00060 -0.00077 3.13724 D3 -0.01019 0.00001 0.00003 0.00044 0.00047 -0.00972 D4 3.12731 0.00001 -0.00006 0.00025 0.00019 3.12751 D5 -0.89826 -0.00002 -0.00357 0.00100 -0.00257 -0.90083 D6 1.64545 0.00005 -0.00484 0.00116 -0.00368 1.64177 D7 2.86633 -0.00004 -0.00428 0.00077 -0.00351 2.86281 D8 -0.00708 0.00003 -0.00019 0.00119 0.00101 -0.00608 D9 3.13465 -0.00000 0.00038 -0.00041 -0.00004 3.13462 D10 0.00593 -0.00002 -0.00007 -0.00076 -0.00084 0.00509 D11 -3.13034 -0.00003 0.00207 -0.00226 -0.00019 -3.13053 D12 -0.00116 0.00000 -0.00039 0.00056 0.00017 -0.00098 D13 3.13290 0.00003 0.00074 0.00081 0.00156 3.13446 D14 0.00521 -0.00002 0.00035 -0.00110 -0.00075 0.00446 D15 -3.13653 0.00001 -0.00020 0.00047 0.00027 -3.13625 D16 -0.00320 0.00001 0.00030 0.00014 0.00045 -0.00276 D17 3.13334 0.00002 -0.00173 0.00157 -0.00017 3.13317 D18 -3.13628 -0.00001 -0.00097 -0.00014 -0.00111 -3.13739 D19 0.00026 -0.00000 -0.00301 0.00129 -0.00173 -0.00147 D20 -0.82182 0.00004 0.00095 0.00018 0.00113 -0.82068 D21 -2.97291 -0.00003 0.00137 -0.00068 0.00069 -2.97222 D22 1.23414 -0.00007 0.00054 -0.00049 0.00005 1.23419 D23 2.31049 0.00006 0.00234 0.00049 0.00283 2.31332 D24 0.15940 -0.00000 0.00276 -0.00037 0.00239 0.16179 D25 -1.91675 -0.00004 0.00193 -0.00018 0.00175 -1.91499 D26 -0.00502 0.00001 -0.00008 0.00038 0.00031 -0.00472 D27 -3.13484 0.00001 0.00011 0.00050 0.00061 -3.13423 D28 -0.00317 -0.00000 0.00010 -0.00003 0.00007 -0.00310 D29 -3.13750 -0.00001 -0.00018 0.00000 -0.00018 -3.13769 D30 1.20329 -0.00004 0.00235 -0.00028 0.00207 1.20537 D31 -1.29904 0.00000 0.00392 -0.00034 0.00359 -1.29545 D32 -2.60229 -0.00005 0.00303 -0.00014 0.00289 -2.59941 D33 -2.97290 0.00000 0.00187 0.00054 0.00241 -2.97049 D34 0.80796 0.00005 0.00345 0.00047 0.00392 0.81188 D35 -0.49530 -0.00001 0.00255 0.00067 0.00322 -0.49208 D36 -0.87053 0.00000 0.00261 -0.00003 0.00258 -0.86795 D37 2.91033 0.00004 0.00418 -0.00009 0.00409 2.91442 D38 1.60707 -0.00001 0.00329 0.00011 0.00339 1.61047 D39 -0.03698 0.00003 0.00063 -0.00032 0.00031 -0.03667 D40 -2.56279 0.00004 0.00070 0.00007 0.00077 -2.56202 D41 2.45671 -0.00002 -0.00123 -0.00013 -0.00136 2.45534 D42 -0.06910 -0.00001 -0.00116 0.00026 -0.00090 -0.07000 D43 0.07280 -0.00001 -0.00010 -0.00014 -0.00024 0.07255 D44 2.66811 -0.00001 0.00080 -0.00039 0.00041 2.66852 D45 -2.39763 0.00004 -0.00021 -0.00041 -0.00062 -2.39824 D46 0.19769 0.00004 0.00069 -0.00065 0.00004 0.19773 D47 -2.88628 0.00002 0.00334 0.00075 0.00408 -2.88219 D48 0.27080 0.00002 0.00435 0.00025 0.00460 0.27540 D49 -0.29114 0.00002 0.00306 0.00040 0.00346 -0.28769 D50 2.86593 0.00002 0.00407 -0.00010 0.00397 2.86990 D51 2.28157 0.00002 0.00418 0.00068 0.00486 2.28643 D52 -0.84454 0.00003 0.00519 0.00018 0.00537 -0.83917 D53 0.08599 -0.00005 -0.00522 -0.00122 -0.00644 0.07955 D54 3.08548 -0.00004 -0.00387 -0.00091 -0.00479 3.08069 D55 -2.46715 -0.00005 -0.00452 -0.00098 -0.00551 -2.47266 D56 0.53233 -0.00003 -0.00318 -0.00066 -0.00385 0.52848 D57 1.25467 -0.00004 -0.00563 -0.00128 -0.00691 1.24776 D58 -2.02903 -0.00003 -0.00428 -0.00096 -0.00525 -2.03428 D59 -0.19993 -0.00004 -0.00140 -0.00053 -0.00193 -0.20186 D60 -2.55288 -0.00003 -0.00074 -0.00072 -0.00146 -2.55433 D61 2.31979 -0.00004 0.00014 -0.00034 -0.00020 2.31958 D62 -0.03316 -0.00004 0.00081 -0.00054 0.00027 -0.03289 D63 3.13590 -0.00001 -0.00077 0.00009 -0.00067 3.13523 D64 -0.20565 -0.00002 -0.00097 -0.00042 -0.00139 -0.20703 D65 -0.02129 -0.00001 -0.00179 0.00060 -0.00119 -0.02248 D66 2.92035 -0.00002 -0.00198 0.00008 -0.00190 2.91845 D67 -2.83235 0.00002 -0.00059 -0.00003 -0.00061 -2.83296 D68 0.51072 0.00000 -0.00223 0.00048 -0.00175 0.50898 D69 0.50502 0.00002 -0.00048 0.00052 0.00005 0.50507 D70 -2.43509 0.00000 -0.00212 0.00103 -0.00109 -2.43618 D71 -0.26629 -0.00008 0.00009 -0.00089 -0.00079 -0.26709 D72 2.65864 -0.00006 0.00183 -0.00146 0.00038 2.65903 D73 2.73181 0.00007 0.00322 0.00125 0.00447 2.73628 D74 -0.26199 0.00006 0.00182 0.00093 0.00275 -0.25924 D75 -0.12180 0.00000 0.00390 -0.00048 0.00342 -0.11838 D76 3.00658 0.00000 0.00369 -0.00060 0.00308 3.00966 D77 1.19586 -0.00000 0.00354 -0.00012 0.00343 1.19929 D78 -1.95895 -0.00000 0.00333 -0.00024 0.00309 -1.95586 D79 -2.73949 0.00001 0.00285 0.00003 0.00288 -2.73661 D80 0.38888 0.00001 0.00264 -0.00009 0.00254 0.39142 D81 0.00985 -0.00001 -0.00008 -0.00033 -0.00041 0.00944 D82 -3.13964 -0.00000 0.00023 -0.00036 -0.00014 -3.13977 D83 -3.12719 -0.00000 0.00001 -0.00012 -0.00011 -3.12730 D84 0.00650 0.00000 0.00032 -0.00016 0.00016 0.00667 D85 -3.01779 -0.00000 -0.00048 -0.00029 -0.00077 -3.01856 D86 0.12482 -0.00001 -0.00028 -0.00050 -0.00077 0.12405 D87 0.13203 -0.00001 -0.00081 -0.00026 -0.00106 0.13097 D88 -3.00854 -0.00001 -0.00060 -0.00046 -0.00106 -3.00960 D89 -3.13339 -0.00000 0.00002 -0.00006 -0.00004 -3.13343 D90 0.01708 -0.00000 0.00001 -0.00019 -0.00019 0.01689 D91 0.00719 0.00000 -0.00018 0.00015 -0.00004 0.00715 D92 -3.12552 -0.00000 -0.00020 0.00001 -0.00019 -3.12571 D93 3.13492 0.00000 -0.00007 0.00011 0.00004 3.13497 D94 -0.00526 0.00000 -0.00014 0.00013 -0.00001 -0.00527 D95 -0.00567 0.00000 0.00014 -0.00009 0.00004 -0.00563 D96 3.13733 -0.00000 0.00006 -0.00007 -0.00001 3.13732 D97 -0.00371 -0.00000 0.00013 -0.00010 0.00003 -0.00368 D98 -3.14096 -0.00000 0.00006 -0.00010 -0.00004 -3.14099 D99 3.12913 0.00000 0.00014 0.00003 0.00018 3.12931 D100 -0.00812 0.00000 0.00008 0.00004 0.00011 -0.00801 D101 -0.00137 -0.00000 -0.00003 0.00000 -0.00003 -0.00139 D102 -3.14067 0.00000 -0.00010 0.00009 -0.00002 -3.14069 D103 3.13591 0.00000 0.00004 -0.00000 0.00004 3.13595 D104 -0.00340 0.00000 -0.00003 0.00008 0.00005 -0.00335 D105 0.00286 0.00000 -0.00002 0.00005 0.00003 0.00289 D106 -3.14006 0.00000 -0.00008 0.00007 -0.00001 -3.14007 D107 -3.14102 -0.00000 0.00006 -0.00004 0.00002 -3.14100 D108 -0.00076 -0.00000 -0.00001 -0.00001 -0.00002 -0.00078 D109 0.00071 -0.00000 -0.00004 -0.00000 -0.00004 0.00067 D110 3.14087 -0.00000 0.00004 -0.00002 0.00002 3.14089 D111 -3.13955 -0.00000 0.00003 -0.00003 0.00000 -3.13955 D112 0.00061 0.00000 0.00011 -0.00005 0.00006 0.00067 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.024231 0.000006 NO RMS Displacement 0.004267 0.000004 NO Predicted change in Energy=-2.937145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625028 5.308136 7.287020 2 9 0 -1.115166 7.944137 3.850224 3 9 0 3.889405 9.615685 3.867149 4 8 0 3.108472 5.623641 4.900708 5 1 0 3.250597 5.387374 3.962062 6 7 0 5.274020 7.444010 0.954281 7 7 0 4.348344 6.049699 2.459171 8 7 0 4.955259 7.080965 3.084966 9 7 0 2.051179 7.542252 8.476955 10 7 0 -0.384448 9.407259 15.449610 11 6 0 4.563575 6.313021 1.182754 12 6 0 5.498757 7.901549 2.174174 13 6 0 4.937895 7.169081 4.537146 14 6 0 3.536079 6.924928 5.061186 15 6 0 2.420918 8.006060 4.922066 16 6 0 1.061733 7.516642 4.590133 17 6 0 0.117083 8.374792 4.161071 18 6 0 0.352060 9.804905 4.271408 19 6 0 1.641044 10.186796 4.214492 20 6 0 2.664022 9.345783 4.363061 21 6 0 3.071477 7.576948 6.294180 22 6 0 2.287380 6.919258 7.360068 23 6 0 0.990168 5.529222 8.863892 24 6 0 1.316070 6.767115 9.346912 25 6 0 0.950761 7.318461 10.665436 26 6 0 0.332901 6.523567 11.640127 27 6 0 -0.013964 7.056121 12.871409 28 6 0 0.260380 8.401700 13.144732 29 6 0 0.882268 9.205012 12.182871 30 6 0 1.223408 8.661864 10.953244 31 6 0 -0.096567 8.959020 14.421461 32 1 0 4.194454 5.667631 0.398882 33 1 0 6.031693 8.802106 2.443027 34 1 0 0.829543 6.465596 4.709532 35 1 0 -0.475182 10.442532 4.578125 36 1 0 3.699934 8.368811 6.689486 37 1 0 0.416868 4.745250 9.336685 38 1 0 0.126033 5.477155 11.443685 39 1 0 -0.491331 6.437569 13.622940 40 1 0 1.093067 10.245845 12.401680 41 1 0 1.704784 9.274462 10.200325 42 1 0 5.322695 8.145306 4.821556 43 1 0 5.582303 6.388736 4.951107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125303 0.000000 3 F 5.947932 5.276371 0.000000 4 O 2.827478 4.932274 4.196965 0.000000 5 H 3.701905 5.060576 4.277348 0.978304 0.000000 6 N 7.614505 7.032660 3.888205 4.855680 4.167822 7 N 5.592360 5.947593 3.861254 2.771265 1.975450 8 N 5.647178 6.179057 2.858787 2.971757 2.558012 9 N 2.566871 5.620845 5.378523 4.193862 5.144547 10 N 9.352470 11.714113 12.347577 11.738637 12.701842 11 C 6.848863 6.482595 4.309070 4.051636 3.210185 12 C 6.919014 6.823117 2.897316 4.282092 3.817309 13 C 4.690417 6.141019 2.744831 2.422262 2.520353 14 C 3.349697 4.913176 2.964918 1.379112 1.911452 15 C 3.674948 3.695479 2.420784 2.479739 2.909896 16 C 3.531005 2.338612 3.595054 2.805182 3.117592 17 C 4.631397 1.341838 3.982036 4.130896 4.333957 18 C 5.561951 2.406783 3.565395 5.047454 5.292617 19 C 5.765589 3.571961 2.345622 4.842171 5.068416 20 C 5.092311 4.063234 1.349200 3.786943 4.021675 21 C 2.868005 4.861659 3.273520 2.399696 3.203919 22 C 1.743491 4.994668 4.694432 2.898494 3.849793 23 C 1.714191 5.949883 7.076170 4.494769 5.399777 24 C 2.543075 6.124530 6.690606 4.928384 5.885804 25 C 3.988701 7.148890 7.754326 6.384373 7.345309 26 C 4.700682 8.049690 9.090055 7.343938 8.291958 27 C 6.076772 9.131430 10.142207 8.679498 9.634238 28 C 6.763520 9.406879 10.035792 9.153861 10.116768 29 C 6.301324 8.660979 8.852274 8.414992 9.368300 30 C 4.984976 7.512453 7.630862 7.029755 7.981755 31 C 8.197140 10.668580 11.301004 10.584978 11.548125 32 H 7.360545 6.729510 5.263940 4.631170 3.696710 33 H 7.422317 7.334433 2.698043 4.968708 4.658579 34 H 2.935295 2.589669 4.471624 2.436997 2.753684 35 H 6.173412 2.679813 4.498753 6.014012 6.309959 36 H 3.745666 5.605974 3.091307 3.329491 4.065675 37 H 2.444917 6.533090 8.105275 5.262528 6.109740 38 H 4.421925 8.080052 9.417765 7.192145 8.108369 39 H 6.774841 9.907820 11.156465 9.470923 10.413332 40 H 7.129075 9.126968 9.003045 9.038318 9.974309 41 H 4.921936 7.074297 6.708064 6.586712 7.510987 42 H 5.272645 6.513832 2.264339 3.356761 3.555068 43 H 4.720615 6.963283 3.801851 2.589932 2.723562 6 7 8 9 10 6 N 0.000000 7 N 2.250705 0.000000 8 N 2.184772 1.350361 0.000000 9 N 8.184558 6.611990 6.141662 0.000000 10 N 15.683979 14.227580 13.667792 7.617641 0.000000 11 C 1.355016 1.320948 2.088437 7.812076 15.414294 12 C 1.322115 2.198641 1.341003 7.193048 14.598509 13 C 3.609085 2.432810 1.454955 4.898416 12.345795 14 C 4.489605 2.862915 2.438004 3.775381 11.377692 15 C 4.919290 3.688925 3.263988 3.604035 10.984655 16 C 5.564895 4.182670 4.197009 4.010866 11.117289 17 C 6.143603 5.119188 5.122493 4.802156 11.346745 18 C 6.387712 5.775471 5.478772 5.068849 11.209494 19 C 5.599140 5.246542 4.680389 5.032934 11.442822 20 C 4.695595 4.162440 3.465933 4.533478 11.498196 21 C 5.777836 4.320899 3.754156 2.409714 9.955670 22 C 7.087277 5.387253 5.041848 1.300519 8.875219 23 C 9.196725 7.250427 7.178150 2.308193 7.765335 24 C 9.303753 7.559785 7.249425 1.377697 6.863312 25 C 10.630751 8.971962 8.576476 2.459766 5.388338 26 C 11.808861 10.031864 9.740004 3.741104 4.831401 27 C 13.043435 11.333901 10.975804 4.879792 3.508879 28 C 13.215932 11.680093 11.179675 5.072845 2.596039 29 C 12.184820 10.794443 10.191796 4.226692 3.509567 30 C 10.856790 9.420080 8.850749 2.840905 4.833025 31 C 14.577497 13.088841 12.552456 6.477437 1.157966 32 H 2.151617 2.101059 3.129120 8.565226 16.170207 33 H 2.152872 3.226401 2.129112 7.337576 14.515657 34 H 5.900219 4.197506 4.476542 4.104273 11.201626 35 H 7.428103 6.859544 6.558913 5.476769 10.921044 36 H 6.018769 4.867677 4.028269 2.568392 9.721128 37 H 10.056836 8.028592 8.070722 3.351617 7.729443 38 H 11.848962 9.943702 9.785797 4.095400 5.635046 39 H 13.955183 12.173850 11.879739 5.845155 3.488153 40 H 12.504943 11.271998 10.570437 4.861158 3.489435 41 H 10.078658 8.792779 8.124368 2.467903 5.651329 42 H 3.930650 3.304813 2.069680 4.942513 12.129285 43 H 4.145270 2.801311 2.086827 5.121625 12.447175 11 12 13 14 15 11 C 0.000000 12 C 2.093061 0.000000 13 C 3.482083 2.536673 0.000000 14 C 4.058622 3.625014 1.516349 0.000000 15 C 4.630315 4.127338 2.680274 1.559418 0.000000 16 C 5.032081 5.066773 3.892073 2.587355 1.482259 17 C 5.735204 5.756225 4.983513 3.821236 2.454125 18 C 6.282508 5.874491 5.296043 4.365317 2.817689 19 C 5.721780 4.926175 4.481065 3.866243 2.421668 20 C 4.787516 3.861704 3.152592 2.666158 1.471884 21 C 5.472710 4.792859 2.595581 1.470122 1.577993 22 C 6.611188 6.178295 3.880274 2.616131 2.672607 23 C 8.507847 8.408783 6.082303 4.784374 4.870294 24 C 8.798067 8.380333 6.034322 4.829161 4.725986 25 C 10.197284 9.650170 7.312694 6.184364 5.968287 26 C 11.282712 10.871484 8.489699 7.328295 7.189572 27 C 12.575005 12.063817 9.695030 8.580187 8.367981 28 C 12.882896 12.167329 9.873653 8.846173 8.510975 29 C 11.954840 11.098873 8.891019 7.934727 7.518259 30 C 10.589441 9.794322 7.562547 6.563668 6.183787 31 C 14.282213 13.506366 11.236075 10.244433 9.873418 32 H 1.080386 3.137397 4.464559 4.873534 5.391926 33 H 3.152650 1.080418 2.872020 4.075124 4.451631 34 H 5.138525 5.503777 4.171710 2.767668 2.225011 35 H 7.346461 6.922681 6.326022 5.356967 3.800274 36 H 5.941065 4.882841 2.757619 2.182431 2.211616 37 H 9.281147 9.332169 7.024971 5.723668 5.842770 38 H 11.210583 10.984885 8.585856 7.379754 7.361616 39 H 13.428545 13.003793 10.609583 9.474238 9.308414 40 H 12.384500 11.380145 9.279012 8.419005 7.919877 41 H 9.912589 8.983219 6.852535 5.940093 5.475556 42 H 4.144203 2.664404 1.087186 2.176865 2.906854 43 H 3.904360 3.163375 1.093419 2.118172 3.551188 16 17 18 19 20 16 C 0.000000 17 C 1.346432 0.000000 18 C 2.416893 1.453482 0.000000 19 C 2.757976 2.368262 1.345571 0.000000 20 C 2.442262 2.733225 2.358890 1.332614 0.000000 21 C 2.635618 3.730302 4.055937 3.630779 2.650286 22 C 3.087332 4.130660 4.648897 4.581398 3.874524 23 C 4.713806 5.565615 6.307103 6.613135 6.133954 24 C 4.822180 5.560139 5.993181 6.175886 5.771072 25 C 6.079547 6.642109 6.886540 7.093554 6.838510 26 C 7.156802 7.707781 8.066323 8.382753 8.145841 27 C 8.363536 8.810565 9.036028 9.353203 9.209026 28 C 8.637514 8.984844 8.984056 9.210972 9.153498 29 C 7.780261 8.100866 7.951869 8.064410 8.021464 30 C 6.467368 6.887668 6.834670 6.921750 6.780385 31 C 10.003855 10.279230 10.195114 10.426358 10.437521 32 H 5.549718 6.173147 6.846714 6.442177 5.620119 33 H 5.564439 6.173887 6.050357 4.932875 3.914502 34 H 1.082989 2.110317 3.401606 3.840694 3.432321 35 H 3.305009 2.190949 1.088564 2.162415 3.332223 36 H 3.477582 4.385172 4.372382 3.697255 2.727607 37 H 5.534096 6.328541 7.159702 7.572708 7.138035 38 H 7.211534 7.837911 8.379861 8.759979 8.458304 39 H 9.228651 9.677291 9.975039 10.350006 10.205847 40 H 8.274647 8.506528 8.175869 8.205718 8.239988 41 H 5.914195 6.308945 6.104366 6.055297 5.915985 42 H 4.313302 5.252361 5.269170 4.253325 2.952949 43 H 4.673117 5.868322 6.283920 5.522807 4.195985 21 22 23 24 25 21 C 0.000000 22 C 1.477661 0.000000 23 C 3.889530 2.424138 0.000000 24 C 3.613372 2.216786 1.368173 0.000000 25 C 4.865401 3.587669 2.539387 1.475106 0.000000 26 C 6.098242 4.721807 3.021292 2.506945 1.401296 27 C 7.283622 5.974094 4.404531 3.778174 2.421949 28 C 7.450674 6.306243 5.206660 4.267293 2.792301 29 C 6.489985 5.518916 4.953654 3.764862 2.422059 30 C 5.128282 4.132750 3.772696 2.485752 1.400679 31 C 8.831723 7.727037 6.620505 5.705352 4.230373 32 H 6.297707 7.325409 9.052237 9.463678 10.892608 33 H 5.009518 6.460827 8.795240 8.604762 9.778808 34 H 2.961837 3.058830 4.261608 4.672570 6.017878 35 H 4.871879 5.271093 6.682489 6.281608 6.989169 36 H 1.085482 2.132180 4.487107 3.912819 4.946652 37 H 4.931765 3.483123 1.080195 2.212828 2.944832 38 H 6.293026 4.840146 2.721172 2.734345 2.162466 39 H 8.228153 6.868538 5.066406 4.653999 3.406234 40 H 6.952602 6.157143 5.896869 4.634965 3.406519 41 H 4.472960 3.735433 4.040241 2.676976 2.147281 42 H 2.749479 4.142508 6.477280 6.199298 7.344958 43 H 3.085440 4.115952 6.093960 6.137346 7.414117 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407588 1.400198 0.000000 29 C 2.790433 2.427972 1.399011 0.000000 30 C 2.416014 2.790853 2.407847 1.386855 0.000000 31 C 3.721786 2.455710 1.438073 2.455589 3.722790 32 H 11.916787 13.236413 13.616489 12.741508 11.366050 33 H 11.056881 12.179885 12.165314 11.024675 9.775636 34 H 6.948609 8.226571 8.673237 7.959771 6.630434 35 H 8.116844 8.969898 8.837013 7.823444 6.833602 36 H 6.265037 7.330237 7.314494 6.230229 4.939503 37 H 2.911238 4.244999 5.281604 5.311012 4.313193 38 H 1.084602 2.133337 3.385937 3.874945 3.403989 39 H 2.149023 1.084105 2.156748 3.408711 3.874932 40 H 3.874683 3.408886 2.155543 1.084273 2.150338 41 H 3.394483 3.874251 3.393751 2.147520 1.083460 42 H 8.603545 9.719382 9.745154 8.661947 7.393820 43 H 8.503963 9.720843 9.975489 9.073045 7.758397 31 32 33 34 35 31 C 0.000000 32 H 15.029266 0.000000 33 H 13.455968 4.168802 0.000000 34 H 10.069578 5.526398 6.136667 0.000000 35 H 9.961698 7.878531 7.041950 4.187552 0.000000 36 H 8.633957 6.863863 4.863873 3.972604 5.117593 37 H 6.623777 9.747065 9.772762 4.953831 7.476541 38 H 4.586947 11.771832 11.266942 6.842570 8.494254 39 H 2.674172 14.050804 13.157938 9.010789 9.891848 40 H 2.674072 13.215362 11.209335 8.574897 7.981610 41 H 4.600256 10.736665 8.894995 6.229332 6.142131 42 H 11.053900 5.193443 2.567385 4.798165 6.241145 43 H 11.337704 4.813405 3.509526 4.759516 7.298322 36 37 38 39 40 36 H 0.000000 37 H 5.560250 0.000000 38 H 6.613385 2.249382 0.000000 39 H 8.328816 4.696887 2.460220 0.000000 40 H 6.553486 6.333087 4.959165 4.301716 0.000000 41 H 4.138456 4.787313 4.296271 4.958344 2.482689 42 H 2.484446 7.484244 8.830454 10.685673 8.930862 43 H 3.238205 6.972522 8.529680 10.587355 9.515333 41 42 43 41 H 0.000000 42 H 6.579926 0.000000 43 H 7.135605 1.780370 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276587 0.0637960 0.0618781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4087042207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.005992 -0.002061 0.001284 Rot= 1.000000 0.000034 0.000037 -0.000158 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3267 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1226 349. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22370773 A.U. after 10 cycles NFock= 10 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 -0.000036480 -0.000103615 0.000027163 2 9 0.000004182 -0.000029489 -0.000006380 3 9 -0.000007102 -0.000012963 0.000092410 4 8 -0.000022040 -0.000184646 -0.000283983 5 1 -0.000030667 0.000062438 0.000301576 6 7 0.000138129 0.000080782 -0.000212288 7 7 0.000104037 -0.000033787 -0.000038952 8 7 0.000022161 0.000072913 -0.000113757 9 7 0.000038260 0.000083654 0.000001127 10 7 -0.000019817 0.000075369 0.000127938 11 6 -0.000150318 -0.000085494 0.000113895 12 6 -0.000090777 0.000025020 0.000101753 13 6 0.000055366 0.000005548 0.000007757 14 6 0.000133903 0.000175557 0.000014485 15 6 -0.000123481 -0.000084854 0.000221095 16 6 0.000088247 0.000117271 0.000023975 17 6 -0.000069576 -0.000045624 -0.000095539 18 6 -0.000084534 0.000100706 0.000099641 19 6 0.000108211 -0.000091548 -0.000181479 20 6 -0.000021795 0.000083421 -0.000002409 21 6 -0.000048440 -0.000020998 -0.000164800 22 6 0.000008084 0.000075702 0.000013713 23 6 -0.000009638 -0.000037460 -0.000036311 24 6 -0.000021334 -0.000053383 0.000027958 25 6 0.000003254 0.000016030 -0.000025145 26 6 -0.000017561 -0.000116290 -0.000033431 27 6 -0.000063676 -0.000034393 0.000139605 28 6 0.000018273 0.000000452 -0.000027980 29 6 0.000032773 0.000140849 0.000020767 30 6 0.000015454 0.000026544 0.000007042 31 6 0.000026003 -0.000140394 -0.000193449 32 1 0.000001769 0.000008457 0.000029459 33 1 0.000005010 -0.000049515 0.000037845 34 1 0.000005301 0.000013441 0.000016542 35 1 0.000022565 -0.000023672 0.000039414 36 1 0.000012268 -0.000029476 -0.000038775 37 1 0.000017307 0.000021316 -0.000016931 38 1 -0.000002540 0.000049326 0.000029062 39 1 0.000013219 -0.000009265 -0.000039684 40 1 0.000005444 -0.000028941 -0.000024772 41 1 -0.000014334 0.000003882 0.000037678 42 1 0.000031736 -0.000050205 0.000016651 43 1 -0.000076846 0.000027334 -0.000012484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301576 RMS 0.000082300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309668 RMS 0.000042916 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= -3.37D-06 DEPred=-2.94D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.5439D-01 7.2782D-02 Trust test= 1.15D+00 RLast= 2.43D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00240 0.00860 0.01047 0.01101 0.01128 Eigenvalues --- 0.01440 0.01558 0.01578 0.01618 0.01695 Eigenvalues --- 0.01784 0.01790 0.01847 0.01924 0.02051 Eigenvalues --- 0.02091 0.02100 0.02107 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02323 0.02356 0.02381 0.02473 0.02499 Eigenvalues --- 0.02521 0.02594 0.02633 0.02838 0.02919 Eigenvalues --- 0.03452 0.04705 0.05648 0.05782 0.06709 Eigenvalues --- 0.07994 0.09145 0.09330 0.11387 0.12723 Eigenvalues --- 0.13557 0.15711 0.15842 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16026 0.16168 Eigenvalues --- 0.16334 0.17894 0.18144 0.20564 0.21008 Eigenvalues --- 0.22022 0.22513 0.23008 0.23115 0.23302 Eigenvalues --- 0.23865 0.24240 0.24427 0.24582 0.24645 Eigenvalues --- 0.24988 0.25003 0.25180 0.25784 0.26159 Eigenvalues --- 0.29511 0.30162 0.30281 0.31239 0.32815 Eigenvalues --- 0.33181 0.33470 0.34217 0.34432 0.35012 Eigenvalues --- 0.35059 0.35107 0.35227 0.35276 0.35310 Eigenvalues --- 0.35395 0.35437 0.35545 0.35575 0.35663 Eigenvalues --- 0.35917 0.35951 0.36487 0.39853 0.41867 Eigenvalues --- 0.42492 0.43148 0.44852 0.45872 0.46357 Eigenvalues --- 0.46681 0.47848 0.48012 0.48560 0.49088 Eigenvalues --- 0.50076 0.51442 0.52005 0.53988 0.54618 Eigenvalues --- 0.55166 0.56857 0.58034 0.59742 0.61334 Eigenvalues --- 0.62699 0.65644 1.30344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.30163822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24423 0.28637 -0.51222 -0.07976 -0.07041 RFO-DIIS coefs: 0.04800 0.03175 0.05264 -0.00059 Iteration 1 RMS(Cart)= 0.00199114 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29472 0.00010 0.00011 0.00018 0.00028 3.29500 R2 3.23935 -0.00005 0.00014 -0.00018 -0.00004 3.23932 R3 2.53571 0.00001 -0.00077 0.00042 -0.00035 2.53535 R4 2.54962 -0.00004 0.00072 -0.00042 0.00030 2.54991 R5 1.84873 -0.00031 0.00065 -0.00074 -0.00009 1.84864 R6 2.60614 0.00013 0.00019 0.00005 0.00024 2.60638 R7 2.56061 0.00015 -0.00019 0.00030 0.00011 2.56072 R8 2.49844 0.00013 -0.00051 0.00038 -0.00013 2.49830 R9 2.55181 -0.00003 0.00070 -0.00049 0.00021 2.55202 R10 2.49623 -0.00007 -0.00007 -0.00002 -0.00010 2.49613 R11 2.53413 -0.00006 0.00044 -0.00029 0.00015 2.53428 R12 2.74947 0.00008 -0.00027 0.00021 -0.00007 2.74940 R13 2.45762 0.00004 -0.00031 0.00021 -0.00009 2.45753 R14 2.60347 0.00008 0.00033 -0.00012 0.00021 2.60368 R15 2.18824 0.00015 -0.00007 0.00011 0.00004 2.18828 R16 2.04163 -0.00003 0.00007 -0.00009 -0.00002 2.04161 R17 2.04170 -0.00003 0.00004 -0.00008 -0.00003 2.04166 R18 2.86548 0.00006 0.00055 -0.00024 0.00031 2.86579 R19 2.05448 -0.00003 -0.00001 -0.00007 -0.00008 2.05440 R20 2.06626 -0.00007 -0.00005 -0.00009 -0.00014 2.06612 R21 2.94687 0.00005 -0.00031 0.00058 0.00027 2.94714 R22 2.77813 -0.00004 -0.00026 0.00002 -0.00023 2.77790 R23 2.80106 -0.00008 -0.00029 -0.00011 -0.00040 2.80067 R24 2.78146 0.00000 0.00011 -0.00014 -0.00003 2.78143 R25 2.98197 -0.00010 0.00009 -0.00022 -0.00014 2.98184 R26 2.54439 0.00002 0.00031 -0.00013 0.00019 2.54457 R27 2.04655 -0.00001 0.00004 -0.00004 -0.00000 2.04655 R28 2.74668 0.00005 -0.00021 0.00004 -0.00016 2.74652 R29 2.54276 0.00008 0.00002 0.00021 0.00023 2.54299 R30 2.05709 -0.00002 0.00019 -0.00013 0.00006 2.05715 R31 2.51828 -0.00005 -0.00021 0.00019 -0.00002 2.51825 R32 2.79237 0.00003 0.00004 0.00007 0.00011 2.79249 R33 2.05126 -0.00003 0.00003 -0.00006 -0.00003 2.05123 R34 2.58547 0.00002 -0.00007 0.00007 0.00000 2.58548 R35 2.04127 -0.00003 0.00010 -0.00012 -0.00002 2.04125 R36 2.78755 0.00002 -0.00010 0.00010 -0.00000 2.78754 R37 2.64807 0.00007 -0.00002 0.00010 0.00008 2.64814 R38 2.64690 0.00007 0.00041 -0.00015 0.00026 2.64716 R39 2.61847 0.00003 -0.00034 0.00024 -0.00010 2.61838 R40 2.04960 -0.00005 0.00011 -0.00016 -0.00005 2.04955 R41 2.64599 0.00003 0.00024 -0.00011 0.00013 2.64612 R42 2.04866 -0.00003 0.00011 -0.00012 -0.00001 2.04866 R43 2.64375 0.00004 0.00011 -0.00001 0.00010 2.64385 R44 2.71756 -0.00008 -0.00020 -0.00002 -0.00022 2.71735 R45 2.62078 -0.00002 -0.00040 0.00021 -0.00019 2.62059 R46 2.04898 -0.00003 0.00016 -0.00014 0.00001 2.04899 R47 2.04744 -0.00003 -0.00004 -0.00002 -0.00007 2.04737 A1 1.55377 -0.00000 0.00034 -0.00028 0.00006 1.55383 A2 1.86971 0.00001 -0.00038 0.00031 -0.00007 1.86964 A3 1.79507 -0.00011 0.00123 -0.00101 0.00022 1.79529 A4 1.79501 0.00003 0.00058 -0.00044 0.00014 1.79515 A5 1.91211 0.00002 -0.00035 0.00025 -0.00010 1.91201 A6 2.09836 -0.00005 -0.00041 0.00005 -0.00036 2.09800 A7 2.27270 0.00003 0.00078 -0.00030 0.00047 2.27317 A8 1.94947 -0.00005 0.00023 -0.00023 0.00001 1.94947 A9 1.99846 0.00003 -0.00095 0.00076 -0.00019 1.99827 A10 2.15964 0.00000 0.00056 -0.00036 0.00020 2.15984 A11 2.12509 -0.00003 0.00040 -0.00041 -0.00001 2.12507 A12 1.92412 0.00004 -0.00051 0.00043 -0.00008 1.92404 A13 2.21668 0.00003 0.00025 -0.00004 0.00021 2.21689 A14 2.14237 -0.00007 0.00025 -0.00038 -0.00013 2.14224 A15 1.92433 0.00005 -0.00045 0.00014 -0.00031 1.92402 A16 1.88732 -0.00000 0.00021 0.00015 0.00036 1.88767 A17 1.90458 -0.00001 0.00011 -0.00008 0.00002 1.90460 A18 1.96208 0.00001 0.00029 0.00007 0.00037 1.96245 A19 1.87453 -0.00005 -0.00047 -0.00007 -0.00054 1.87399 A20 1.91049 0.00000 0.00030 -0.00022 0.00009 1.91058 A21 1.98052 -0.00003 -0.00065 0.00013 -0.00051 1.98001 A22 2.00651 -0.00002 -0.00033 0.00011 -0.00023 2.00629 A23 2.00214 -0.00003 0.00018 -0.00006 0.00012 2.00226 A24 2.11605 0.00006 0.00054 -0.00008 0.00045 2.11651 A25 2.10668 0.00006 0.00054 -0.00003 0.00051 2.10718 A26 2.03398 0.00004 -0.00069 0.00016 -0.00053 2.03345 A27 2.14935 -0.00003 -0.00018 -0.00017 -0.00035 2.14899 A28 1.94651 -0.00002 0.00049 -0.00017 0.00031 1.94682 A29 2.07484 0.00001 -0.00005 0.00031 0.00026 2.07510 A30 2.10559 0.00002 0.00014 0.00004 0.00018 2.10577 A31 2.09932 0.00008 0.00023 0.00010 0.00033 2.09965 A32 2.08559 -0.00005 -0.00007 -0.00008 -0.00015 2.08544 A33 2.09817 -0.00003 -0.00017 -0.00001 -0.00018 2.09799 A34 2.11013 -0.00001 0.00062 -0.00043 0.00019 2.11032 A35 2.07354 0.00007 0.00002 0.00016 0.00017 2.07371 A36 2.08230 -0.00006 -0.00062 0.00016 -0.00045 2.08185 A37 2.01629 -0.00004 0.00067 -0.00022 0.00045 2.01674 A38 2.06561 0.00002 -0.00050 0.00018 -0.00032 2.06528 A39 2.18176 0.00002 0.00003 -0.00009 -0.00006 2.18169 A40 2.15500 0.00002 -0.00032 -0.00014 -0.00046 2.15454 A41 2.06200 -0.00005 -0.00035 -0.00007 -0.00041 2.06159 A42 2.12936 0.00004 0.00009 -0.00015 -0.00005 2.12932 A43 2.08287 0.00001 0.00032 0.00025 0.00057 2.08344 A44 2.18374 -0.00000 -0.00023 0.00029 0.00005 2.18379 A45 2.03310 -0.00004 0.00014 -0.00032 -0.00017 2.03292 A46 2.12880 -0.00004 -0.00025 0.00004 -0.00021 2.12859 A47 1.93582 -0.00000 0.00036 -0.00031 0.00005 1.93587 A48 1.94897 0.00003 0.00006 0.00004 0.00010 1.94907 A49 1.99287 0.00001 -0.00033 0.00025 -0.00008 1.99279 A50 2.19280 -0.00005 -0.00021 0.00006 -0.00014 2.19265 A51 2.09745 0.00004 0.00053 -0.00031 0.00022 2.09767 A52 1.93182 0.00002 -0.00035 0.00030 -0.00005 1.93177 A53 2.10086 -0.00001 0.00078 -0.00049 0.00030 2.10115 A54 2.25050 -0.00001 -0.00044 0.00019 -0.00025 2.25025 A55 1.99679 0.00002 0.00010 -0.00005 0.00006 1.99685 A56 2.07862 0.00001 -0.00001 0.00002 0.00001 2.07863 A57 2.20775 -0.00003 -0.00009 0.00002 -0.00007 2.20768 A58 2.11636 -0.00004 -0.00006 -0.00003 -0.00009 2.11627 A59 2.08742 0.00002 -0.00005 0.00007 0.00002 2.08744 A60 2.07941 0.00001 0.00011 -0.00003 0.00007 2.07948 A61 2.10649 -0.00001 -0.00005 0.00001 -0.00004 2.10645 A62 2.10064 0.00003 -0.00011 0.00016 0.00005 2.10069 A63 2.07602 -0.00002 0.00017 -0.00017 -0.00000 2.07602 A64 2.08720 -0.00004 0.00011 -0.00016 -0.00005 2.08715 A65 2.10243 -0.00001 0.00012 -0.00012 0.00000 2.10243 A66 2.09355 0.00005 -0.00022 0.00028 0.00005 2.09360 A67 2.09982 0.00008 -0.00017 0.00029 0.00012 2.09993 A68 2.09105 -0.00005 0.00001 -0.00010 -0.00010 2.09095 A69 2.09232 -0.00003 0.00016 -0.00018 -0.00002 2.09230 A70 2.08754 -0.00005 0.00021 -0.00026 -0.00005 2.08749 A71 2.09309 0.00005 -0.00029 0.00031 0.00002 2.09311 A72 2.10256 0.00000 0.00008 -0.00005 0.00003 2.10259 A73 2.10590 0.00001 -0.00020 0.00016 -0.00004 2.10585 A74 2.07828 0.00002 -0.00015 0.00015 0.00000 2.07828 A75 2.09901 -0.00003 0.00035 -0.00031 0.00004 2.09905 A76 3.14102 0.00006 -0.00089 0.00063 -0.00025 3.14077 A77 3.14133 0.00001 -0.00001 0.00045 0.00044 3.14177 D1 0.00849 0.00001 0.00007 0.00020 0.00028 0.00877 D2 3.13724 0.00000 -0.00035 0.00034 -0.00001 3.13723 D3 -0.00972 -0.00001 -0.00002 -0.00023 -0.00025 -0.00997 D4 3.12751 -0.00000 0.00004 -0.00013 -0.00009 3.12742 D5 -0.90083 0.00001 -0.00161 0.00082 -0.00079 -0.90162 D6 1.64177 0.00005 -0.00206 0.00103 -0.00103 1.64074 D7 2.86281 -0.00002 -0.00193 0.00078 -0.00115 2.86166 D8 -0.00608 -0.00004 -0.00007 -0.00057 -0.00064 -0.00671 D9 3.13462 0.00000 0.00023 -0.00016 0.00007 3.13469 D10 0.00509 0.00002 -0.00013 0.00035 0.00022 0.00531 D11 -3.13053 -0.00001 0.00065 -0.00067 -0.00003 -3.13056 D12 -0.00098 -0.00002 -0.00029 -0.00029 -0.00058 -0.00157 D13 3.13446 -0.00001 0.00103 -0.00053 0.00050 3.13496 D14 0.00446 0.00004 0.00022 0.00054 0.00076 0.00522 D15 -3.13625 -0.00000 -0.00007 0.00014 0.00007 -3.13618 D16 -0.00276 -0.00000 0.00028 -0.00004 0.00023 -0.00252 D17 3.13317 0.00003 -0.00046 0.00093 0.00047 3.13364 D18 -3.13739 -0.00002 -0.00122 0.00023 -0.00099 -3.13838 D19 -0.00147 0.00001 -0.00195 0.00119 -0.00076 -0.00222 D20 -0.82068 -0.00000 -0.00107 0.00022 -0.00085 -0.82153 D21 -2.97222 -0.00004 -0.00129 -0.00006 -0.00135 -2.97357 D22 1.23419 -0.00003 -0.00184 0.00016 -0.00167 1.23252 D23 2.31332 0.00002 0.00056 -0.00007 0.00049 2.31381 D24 0.16179 -0.00002 0.00034 -0.00035 -0.00001 0.16178 D25 -1.91499 -0.00002 -0.00020 -0.00013 -0.00033 -1.91533 D26 -0.00472 -0.00001 -0.00010 -0.00012 -0.00022 -0.00494 D27 -3.13423 -0.00000 0.00030 -0.00024 0.00005 -3.13418 D28 -0.00310 0.00000 0.00008 -0.00006 0.00002 -0.00309 D29 -3.13769 0.00000 -0.00021 0.00023 0.00002 -3.13767 D30 1.20537 -0.00000 0.00101 0.00003 0.00105 1.20641 D31 -1.29545 -0.00002 0.00185 -0.00026 0.00159 -1.29386 D32 -2.59941 -0.00002 0.00117 0.00008 0.00124 -2.59816 D33 -2.97049 0.00003 0.00117 0.00037 0.00154 -2.96896 D34 0.81188 0.00002 0.00200 0.00007 0.00208 0.81396 D35 -0.49208 0.00002 0.00132 0.00041 0.00173 -0.49035 D36 -0.86795 0.00000 0.00141 0.00010 0.00151 -0.86644 D37 2.91442 -0.00001 0.00225 -0.00020 0.00206 2.91648 D38 1.61047 -0.00001 0.00157 0.00014 0.00171 1.61217 D39 -0.03667 -0.00004 0.00010 -0.00048 -0.00037 -0.03704 D40 -2.56202 -0.00001 0.00065 -0.00008 0.00056 -2.56145 D41 2.45534 -0.00002 -0.00085 -0.00017 -0.00101 2.45433 D42 -0.07000 0.00000 -0.00030 0.00022 -0.00008 -0.07008 D43 0.07255 0.00001 0.00011 0.00004 0.00015 0.07270 D44 2.66852 -0.00001 0.00008 0.00004 0.00012 2.66865 D45 -2.39824 0.00001 0.00024 -0.00008 0.00017 -2.39808 D46 0.19773 0.00000 0.00021 -0.00007 0.00014 0.19787 D47 -2.88219 0.00003 0.00250 0.00045 0.00295 -2.87925 D48 0.27540 0.00002 0.00305 -0.00009 0.00296 0.27836 D49 -0.28769 0.00000 0.00185 0.00009 0.00193 -0.28576 D50 2.86990 -0.00000 0.00239 -0.00045 0.00195 2.87185 D51 2.28643 0.00002 0.00284 0.00036 0.00320 2.28963 D52 -0.83917 0.00001 0.00339 -0.00017 0.00321 -0.83595 D53 0.07955 -0.00004 -0.00389 -0.00061 -0.00450 0.07505 D54 3.08069 -0.00002 -0.00330 -0.00032 -0.00362 3.07707 D55 -2.47266 -0.00003 -0.00302 -0.00034 -0.00336 -2.47602 D56 0.52848 -0.00002 -0.00243 -0.00005 -0.00248 0.52600 D57 1.24776 -0.00005 -0.00396 -0.00072 -0.00468 1.24307 D58 -2.03428 -0.00003 -0.00337 -0.00043 -0.00380 -2.03809 D59 -0.20186 0.00000 -0.00062 -0.00045 -0.00107 -0.20293 D60 -2.55433 -0.00000 -0.00088 -0.00016 -0.00104 -2.55538 D61 2.31958 0.00001 0.00057 -0.00020 0.00037 2.31995 D62 -0.03289 0.00000 0.00030 0.00008 0.00039 -0.03250 D63 3.13523 -0.00000 -0.00098 0.00048 -0.00050 3.13473 D64 -0.20703 -0.00001 -0.00085 -0.00015 -0.00099 -0.20803 D65 -0.02248 0.00000 -0.00153 0.00102 -0.00051 -0.02299 D66 2.91845 -0.00000 -0.00140 0.00039 -0.00101 2.91744 D67 -2.83296 0.00001 0.00070 -0.00054 0.00017 -2.83279 D68 0.50898 0.00001 -0.00030 0.00017 -0.00012 0.50885 D69 0.50507 0.00002 0.00050 0.00014 0.00065 0.50573 D70 -2.43618 0.00002 -0.00050 0.00085 0.00036 -2.43582 D71 -0.26709 -0.00006 -0.00131 -0.00012 -0.00143 -0.26851 D72 2.65903 -0.00006 -0.00030 -0.00085 -0.00114 2.65789 D73 2.73628 0.00005 0.00286 0.00040 0.00325 2.73953 D74 -0.25924 0.00005 0.00228 0.00009 0.00236 -0.25687 D75 -0.11838 -0.00002 0.00174 -0.00024 0.00150 -0.11688 D76 3.00966 -0.00003 0.00129 -0.00009 0.00119 3.01085 D77 1.19929 0.00002 0.00135 0.00028 0.00164 1.20093 D78 -1.95586 0.00002 0.00091 0.00043 0.00133 -1.95453 D79 -2.73661 0.00001 0.00174 -0.00014 0.00159 -2.73502 D80 0.39142 0.00001 0.00129 0.00000 0.00129 0.39271 D81 0.00944 0.00001 -0.00003 0.00022 0.00019 0.00963 D82 -3.13977 0.00000 0.00029 -0.00010 0.00019 -3.13959 D83 -3.12730 -0.00000 -0.00011 0.00011 0.00001 -3.12730 D84 0.00667 -0.00000 0.00021 -0.00021 0.00001 0.00667 D85 -3.01856 -0.00001 -0.00038 -0.00038 -0.00076 -3.01932 D86 0.12405 -0.00001 -0.00026 -0.00053 -0.00079 0.12326 D87 0.13097 -0.00001 -0.00072 -0.00004 -0.00076 0.13022 D88 -3.00960 -0.00001 -0.00059 -0.00019 -0.00079 -3.01039 D89 -3.13343 -0.00000 0.00002 -0.00007 -0.00006 -3.13348 D90 0.01689 -0.00000 -0.00009 -0.00006 -0.00016 0.01674 D91 0.00715 0.00000 -0.00010 0.00008 -0.00002 0.00713 D92 -3.12571 -0.00000 -0.00021 0.00009 -0.00013 -3.12584 D93 3.13497 0.00000 -0.00003 0.00008 0.00006 3.13502 D94 -0.00527 0.00000 -0.00009 0.00012 0.00003 -0.00524 D95 -0.00563 -0.00000 0.00009 -0.00007 0.00003 -0.00561 D96 3.13732 -0.00000 0.00003 -0.00003 0.00000 3.13732 D97 -0.00368 -0.00000 0.00008 -0.00006 0.00002 -0.00366 D98 -3.14099 -0.00000 -0.00002 -0.00001 -0.00003 -3.14102 D99 3.12931 0.00000 0.00019 -0.00007 0.00012 3.12943 D100 -0.00801 0.00000 0.00009 -0.00002 0.00007 -0.00793 D101 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D102 -3.14069 0.00000 -0.00005 0.00003 -0.00001 -3.14070 D103 3.13595 0.00000 0.00005 -0.00002 0.00003 3.13598 D104 -0.00335 0.00000 0.00005 -0.00001 0.00003 -0.00332 D105 0.00289 0.00000 0.00003 -0.00002 0.00001 0.00290 D106 -3.14007 0.00000 -0.00004 0.00004 0.00000 -3.14007 D107 -3.14100 0.00000 0.00004 -0.00002 0.00001 -3.14099 D108 -0.00078 0.00000 -0.00004 0.00004 0.00000 -0.00077 D109 0.00067 -0.00000 -0.00006 0.00004 -0.00002 0.00065 D110 3.14089 -0.00000 0.00000 0.00000 0.00001 3.14090 D111 -3.13955 -0.00000 0.00002 -0.00003 -0.00001 -3.13956 D112 0.00067 -0.00000 0.00008 -0.00007 0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000310 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.009950 0.000006 NO RMS Displacement 0.001991 0.000004 NO Predicted change in Energy=-1.383024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627610 5.307407 7.288543 2 9 0 -1.113430 7.942587 3.847796 3 9 0 3.891970 9.616375 3.872158 4 8 0 3.108429 5.623797 4.900875 5 1 0 3.249277 5.388219 3.961911 6 7 0 5.271457 7.445263 0.953694 7 7 0 4.345789 6.051144 2.458571 8 7 0 4.953972 7.081765 3.084439 9 7 0 2.051815 7.542399 8.477591 10 7 0 -0.386442 9.407065 15.449380 11 6 0 4.559771 6.314971 1.182102 12 6 0 5.497623 7.902189 2.173477 13 6 0 4.938391 7.168206 4.536704 14 6 0 3.536595 6.924991 5.061706 15 6 0 2.421432 8.006419 4.923302 16 6 0 1.062633 7.516671 4.591219 17 6 0 0.118243 8.373829 4.159302 18 6 0 0.353083 9.804006 4.267952 19 6 0 1.642062 10.186457 4.211724 20 6 0 2.664878 9.345922 4.363956 21 6 0 3.072648 7.576861 6.294882 22 6 0 2.288683 6.919242 7.360993 23 6 0 0.991977 5.528696 8.865054 24 6 0 1.316961 6.766982 9.347690 25 6 0 0.950949 7.318488 10.665950 26 6 0 0.332562 6.523583 11.640358 27 6 0 -0.014913 7.056189 12.871389 28 6 0 0.259335 8.401860 13.144716 29 6 0 0.881742 9.205211 12.183143 30 6 0 1.223484 8.662046 10.953804 31 6 0 -0.098265 8.959160 14.421141 32 1 0 4.189369 5.670219 0.398325 33 1 0 6.031814 8.801962 2.442390 34 1 0 0.830215 6.465926 4.712794 35 1 0 -0.474749 10.441790 4.572860 36 1 0 3.701602 8.368405 6.689989 37 1 0 0.419055 4.744687 9.338221 38 1 0 0.125697 5.477213 11.443840 39 1 0 -0.492697 6.437694 13.622697 40 1 0 1.092412 10.246059 12.402042 41 1 0 1.705239 9.274552 10.201105 42 1 0 5.325068 8.143329 4.822184 43 1 0 5.581659 6.386159 4.949028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127983 0.000000 3 F 5.946950 5.277896 0.000000 4 O 2.827346 4.930503 4.196769 0.000000 5 H 3.701731 5.056780 4.277664 0.978258 0.000000 6 N 7.614352 7.027797 3.890263 4.855581 4.167735 7 N 5.591983 5.942270 3.862001 2.771017 1.975308 8 N 5.646904 6.175524 2.858776 2.971723 2.558132 9 N 2.566900 5.622627 5.375644 4.194086 5.144489 10 N 9.352158 11.716226 12.344256 11.738747 12.701634 11 C 6.848458 6.476130 4.310642 4.051344 3.209923 12 C 6.919089 6.819898 2.898633 4.282291 3.817539 13 C 4.690038 6.139935 2.744112 2.422103 2.520287 14 C 3.349568 4.912415 2.963927 1.379238 1.911483 15 C 3.675484 3.695408 2.420608 2.479789 2.909393 16 C 3.532082 2.338661 3.595963 2.804308 3.115726 17 C 4.633927 1.341650 3.983389 4.129627 4.330843 18 C 5.564870 2.406673 3.565890 5.046451 5.289685 19 C 5.768201 3.572133 2.345716 4.841800 5.066422 20 C 5.093009 4.063421 1.349357 3.786718 4.020768 21 C 2.868087 4.862637 3.271161 2.399790 3.203764 22 C 1.743640 4.996416 4.692230 2.898679 3.849744 23 C 1.714173 5.952520 7.074467 4.494789 5.399625 24 C 2.543020 6.126800 6.688135 4.928528 5.885698 25 C 3.988633 7.151111 7.751483 6.384573 7.345228 26 C 4.700482 8.051614 9.087335 7.344091 8.291852 27 C 6.076536 9.133328 10.139252 8.679637 9.634098 28 C 6.763326 9.408940 10.032517 9.154009 10.116604 29 C 6.301294 8.663311 8.848898 8.415229 9.368207 30 C 4.985084 7.514928 7.627664 7.030072 7.981750 31 C 8.196823 10.670503 11.297564 10.585037 11.547863 32 H 7.359982 6.721769 5.265749 4.630717 3.696274 33 H 7.422541 7.332680 2.699340 4.969010 4.658873 34 H 2.934704 2.589692 4.472845 2.436148 2.752660 35 H 6.177114 2.679487 4.498947 6.013303 6.307155 36 H 3.745587 5.607488 3.087692 3.329513 4.065528 37 H 2.445085 6.536042 8.103846 5.262661 6.109746 38 H 4.421659 8.081670 9.415298 7.192257 8.108263 39 H 6.774567 9.909526 11.153578 9.471045 10.413190 40 H 7.129137 9.129450 8.999608 9.038647 9.974291 41 H 4.922122 7.076975 6.704789 6.587062 7.511003 42 H 5.272246 6.514905 2.264107 3.356743 3.555222 43 H 4.719273 6.961278 3.801182 2.588509 2.722185 6 7 8 9 10 6 N 0.000000 7 N 2.250574 0.000000 8 N 2.184720 1.350473 0.000000 9 N 8.184409 6.611714 6.141725 0.000000 10 N 15.683921 14.227344 13.668167 7.617605 0.000000 11 C 1.355075 1.320896 2.088601 7.811567 15.413672 12 C 1.322046 2.198720 1.341083 7.193392 14.599194 13 C 3.609108 2.432621 1.454919 4.899278 12.347178 14 C 4.489564 2.862641 2.437851 3.775452 11.377815 15 C 4.918874 3.687973 3.263458 3.603457 10.983819 16 C 5.563352 4.180320 4.195480 4.010365 11.116341 17 C 6.139525 5.114636 5.119476 4.803915 11.348486 18 C 6.382662 5.770575 5.475352 5.071647 11.212884 19 C 5.594766 5.242566 4.677460 5.035529 11.445837 20 C 4.694321 4.160711 3.464610 4.533269 11.497865 21 C 5.777574 4.320415 3.753857 2.409877 9.955892 22 C 7.087110 5.386931 5.041735 1.300470 8.875108 23 C 9.196565 7.250106 7.178088 2.308329 7.764993 24 C 9.303616 7.559509 7.249500 1.377808 6.863107 25 C 10.630652 8.971743 8.576686 2.459869 5.388132 26 C 11.808766 10.031670 9.740264 3.741245 4.831157 27 C 13.043333 11.333694 10.976104 4.879880 3.508659 28 C 13.215803 11.679840 11.179957 5.072841 2.595947 29 C 12.184726 10.794214 10.192080 4.226716 3.509606 30 C 10.856742 9.419903 8.851030 2.841016 4.832920 31 C 14.577309 13.088517 12.552710 6.477333 1.157989 32 H 2.151774 2.100996 3.129263 8.564387 16.168992 33 H 2.152903 3.226444 2.129096 7.338292 14.516953 34 H 5.900387 4.196764 4.476178 4.101804 11.198429 35 H 7.422696 6.854602 6.555622 5.480595 10.925985 36 H 6.018448 4.867194 4.027886 2.568969 9.722029 37 H 10.056799 8.028428 8.070762 3.351683 7.728703 38 H 11.848849 9.943522 9.786031 4.095553 5.634747 39 H 13.955081 12.173663 11.880063 5.845256 3.487868 40 H 12.504941 11.271841 10.570815 4.861229 3.489583 41 H 10.078632 8.792594 8.124624 2.467989 5.651290 42 H 3.931333 3.304979 2.069876 4.943410 12.130774 43 H 4.144951 2.800355 2.086756 5.123226 12.449959 11 12 13 14 15 11 C 0.000000 12 C 2.093240 0.000000 13 C 3.482057 2.536989 0.000000 14 C 4.058366 3.625246 1.516513 0.000000 15 C 4.629262 4.127390 2.680884 1.559561 0.000000 16 C 5.029527 5.065890 3.891774 2.586877 1.482048 17 C 5.729728 5.753579 4.982950 3.820811 2.454255 18 C 6.276309 5.871118 5.295726 4.365034 2.817600 19 C 5.716646 4.923178 4.481209 3.866379 2.422050 20 C 4.785549 3.860959 3.152959 2.666018 1.471871 21 C 5.472150 4.792945 2.595994 1.470002 1.577921 22 C 6.610725 6.178495 3.880663 2.616112 2.672436 23 C 8.507358 8.409014 6.082499 4.784369 4.870304 24 C 8.797554 8.380689 6.035008 4.829224 4.725597 25 C 10.196765 9.650650 7.313681 6.184493 5.967711 26 C 11.282195 10.871993 8.490647 7.328412 7.188951 27 C 12.574441 12.064372 9.696119 8.580302 8.367246 28 C 12.882274 12.167884 9.874884 8.846278 8.510152 29 C 11.954258 11.099443 8.892346 7.934893 7.517516 30 C 10.588944 9.794885 7.563812 6.563891 6.183194 31 C 14.281499 13.506903 11.237327 10.244467 9.872464 32 H 1.080374 3.137576 4.464435 4.873159 5.390625 33 H 3.152834 1.080400 2.872435 4.075530 4.452265 34 H 5.137914 5.504152 4.171489 2.767124 2.224726 35 H 7.339909 6.919237 6.326116 5.357026 3.800225 36 H 5.940528 4.882820 2.758035 2.182196 2.211573 37 H 9.280819 9.332482 7.025127 5.723754 5.842937 38 H 11.210090 10.985341 8.586618 7.379832 7.361026 39 H 13.427989 13.004357 10.610637 9.474345 9.307659 40 H 12.383985 11.380824 9.280532 8.419268 7.919207 41 H 9.912108 8.983783 6.853860 5.940348 5.475062 42 H 4.144728 2.665252 1.087144 2.177235 2.908620 43 H 3.903723 3.163714 1.093344 2.117857 3.551469 16 17 18 19 20 16 C 0.000000 17 C 1.346531 0.000000 18 C 2.416580 1.453396 0.000000 19 C 2.758171 2.368626 1.345695 0.000000 20 C 2.442335 2.733533 2.358697 1.332601 0.000000 21 C 2.635574 3.731537 4.057665 3.632645 2.650344 22 C 3.087356 4.132489 4.651377 4.583743 3.874600 23 C 4.714096 5.567971 6.310293 6.615952 6.134305 24 C 4.821901 5.562216 5.996357 6.178724 5.771084 25 C 6.078988 6.644066 6.889819 7.096471 6.838360 26 C 7.156087 7.709445 8.069322 8.385465 8.145632 27 C 8.362676 8.812171 9.039084 9.355957 9.208722 28 C 8.636617 8.986566 8.987310 9.213852 9.153121 29 C 7.779537 8.102849 7.955393 8.067493 8.021163 30 C 6.466857 6.889839 6.838295 6.924931 6.780221 31 C 10.002791 10.280800 10.198271 10.429151 10.437026 32 H 5.546731 6.166727 6.839539 6.436396 5.617926 33 H 5.564369 6.172633 6.048532 4.931257 3.914660 34 H 1.082989 2.110297 3.401223 3.840900 3.432500 35 H 3.304573 2.190692 1.088597 2.162522 3.331940 36 H 3.477707 4.386898 4.374905 3.699840 2.727777 37 H 5.534628 6.331063 7.163007 7.575590 7.138515 38 H 7.210801 7.839320 8.382494 8.762410 8.458079 39 H 9.227720 9.678724 9.977907 10.352623 10.205505 40 H 8.274019 8.508644 8.179574 8.208957 8.239764 41 H 5.913874 6.311359 6.108269 6.058733 5.915937 42 H 4.314440 5.253910 5.271209 4.255768 2.955133 43 H 4.672010 5.867147 6.283593 5.523251 4.196440 21 22 23 24 25 21 C 0.000000 22 C 1.477720 0.000000 23 C 3.889725 2.424307 0.000000 24 C 3.613582 2.216842 1.368175 0.000000 25 C 4.865655 3.587710 2.539343 1.475104 0.000000 26 C 6.098490 4.721855 3.021082 2.506913 1.401338 27 C 7.283857 5.974091 4.404291 3.778092 2.421911 28 C 7.450878 6.306176 5.206471 4.267178 2.792187 29 C 6.490240 5.518901 4.953647 3.764860 2.422063 30 C 5.128605 4.132832 3.772844 2.485881 1.400815 31 C 8.831848 7.726867 6.620182 5.705122 4.230144 32 H 6.296962 7.324712 9.051455 9.462808 10.891660 33 H 5.009913 6.461294 8.795728 8.605472 9.779714 34 H 2.960690 3.057055 4.259792 4.670098 6.015106 35 H 4.874136 5.274333 6.686756 6.285972 6.993810 36 H 1.085465 2.132290 4.487418 3.913367 4.947391 37 H 4.932005 3.483336 1.080183 2.212691 2.944525 38 H 6.293235 4.840206 2.720887 2.734311 2.162510 39 H 8.228381 6.868543 5.066132 4.653920 3.406209 40 H 6.952939 6.157187 5.896938 4.635026 3.406567 41 H 4.473314 3.735522 4.040447 2.677123 2.147375 42 H 2.750113 4.142894 6.477406 6.199956 7.345943 43 H 3.086135 4.116484 6.093906 6.138477 7.415922 26 27 28 29 30 26 C 0.000000 27 C 1.385585 0.000000 28 C 2.407567 1.400268 0.000000 29 C 2.790580 2.428161 1.399066 0.000000 30 C 2.416220 2.790974 2.407774 1.386755 0.000000 31 C 3.721613 2.455602 1.437958 2.455523 3.722597 32 H 11.915808 13.235339 13.615341 12.740428 11.365106 33 H 11.057807 12.180913 12.166403 11.025793 9.776695 34 H 6.945655 8.223461 8.670124 7.956912 6.627806 35 H 8.121184 8.974371 8.841771 7.828513 6.838709 36 H 6.265776 7.331037 7.315314 6.231099 4.940386 37 H 2.910634 4.244366 5.281082 5.310737 4.313109 38 H 1.084575 2.133268 3.385912 3.875066 3.404178 39 H 2.148975 1.084102 2.156841 3.408892 3.875049 40 H 3.874837 3.409065 2.155609 1.084281 2.150273 41 H 3.394631 3.874335 3.393682 2.147424 1.083424 42 H 8.604428 9.720441 9.746437 8.663398 7.395189 43 H 8.505633 9.722878 9.977949 9.075720 7.760843 31 32 33 34 35 31 C 0.000000 32 H 15.027984 0.000000 33 H 13.457082 4.169007 0.000000 34 H 10.066295 5.525550 6.137461 0.000000 35 H 9.966373 7.870745 7.040120 4.186885 0.000000 36 H 8.634738 6.863174 4.864150 3.971599 5.120847 37 H 6.623102 9.746466 9.773281 4.952402 7.480945 38 H 4.586768 11.770900 11.267753 6.839655 8.498114 39 H 2.674113 14.049724 13.158961 9.007622 9.896093 40 H 2.674058 13.214336 11.210610 8.572204 7.986890 41 H 4.600088 10.735763 8.896080 6.227006 6.147515 42 H 11.055230 5.193901 2.568405 4.798891 6.243633 43 H 11.340317 4.812477 3.510267 4.757982 7.298610 36 37 38 39 40 36 H 0.000000 37 H 5.560538 0.000000 38 H 6.614014 2.248619 0.000000 39 H 8.329599 4.696200 2.460153 0.000000 40 H 6.554465 6.332891 4.959292 4.301884 0.000000 41 H 4.139384 4.787329 4.296409 4.958424 2.482641 42 H 2.484954 7.484271 8.831079 10.686655 8.932587 43 H 3.239576 6.972225 8.530902 10.589286 9.518381 41 42 43 41 H 0.000000 42 H 6.581460 0.000000 43 H 7.138190 1.780329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277456 0.0637936 0.0618776 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4207767878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.003208 -0.001031 0.000581 Rot= 1.000000 0.000016 0.000017 -0.000085 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 922 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1304. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22370921 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047226 -0.000080383 -0.000008907 2 9 -0.000100289 -0.000083639 -0.000016691 3 9 -0.000082767 -0.000041211 0.000097695 4 8 -0.000015724 -0.000090791 -0.000196230 5 1 -0.000009778 0.000049448 0.000258034 6 7 0.000071451 0.000114552 -0.000330794 7 7 0.000034934 0.000044837 0.000027980 8 7 0.000061589 -0.000042403 -0.000210876 9 7 -0.000005793 0.000064873 0.000057732 10 7 -0.000019024 0.000068942 0.000075308 11 6 -0.000003739 -0.000046320 0.000177303 12 6 -0.000127526 -0.000055275 0.000208361 13 6 -0.000075661 0.000027044 0.000022790 14 6 0.000186879 0.000040990 -0.000041199 15 6 -0.000117894 0.000002094 0.000214141 16 6 -0.000004563 0.000082479 -0.000003693 17 6 0.000136955 0.000037203 -0.000025144 18 6 -0.000105930 0.000058076 0.000041900 19 6 0.000057568 -0.000035301 -0.000113488 20 6 0.000101826 0.000054172 -0.000040732 21 6 -0.000085245 -0.000045904 -0.000102399 22 6 0.000013654 -0.000015392 0.000013089 23 6 0.000035047 0.000014940 -0.000023131 24 6 0.000000819 -0.000001254 -0.000006055 25 6 0.000014437 0.000078385 -0.000006655 26 6 0.000013925 -0.000073376 -0.000087709 27 6 -0.000053670 0.000048984 0.000165032 28 6 0.000020569 -0.000040654 -0.000095885 29 6 -0.000006578 0.000128457 0.000101352 30 6 0.000002556 -0.000123175 -0.000059883 31 6 0.000016160 -0.000113375 -0.000062553 32 1 0.000003803 0.000018056 0.000013915 33 1 0.000009691 -0.000031837 0.000021122 34 1 0.000002798 0.000008296 -0.000004657 35 1 0.000040888 -0.000009491 0.000029609 36 1 0.000012314 -0.000002335 -0.000039901 37 1 0.000020474 0.000000968 -0.000035489 38 1 -0.000001618 0.000033551 0.000023453 39 1 0.000012295 -0.000002824 -0.000033088 40 1 0.000002137 -0.000035023 -0.000021181 41 1 -0.000003877 0.000012690 0.000016645 42 1 0.000019292 -0.000024486 0.000004766 43 1 -0.000025161 0.000005412 -0.000003888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330794 RMS 0.000078832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261773 RMS 0.000041519 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= -1.48D-06 DEPred=-1.38D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.5439D-01 4.4185D-02 Trust test= 1.07D+00 RLast= 1.47D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00675 0.01048 0.01100 0.01126 Eigenvalues --- 0.01442 0.01509 0.01592 0.01680 0.01702 Eigenvalues --- 0.01786 0.01791 0.01836 0.01924 0.02027 Eigenvalues --- 0.02091 0.02100 0.02119 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02330 0.02358 0.02383 0.02456 0.02506 Eigenvalues --- 0.02526 0.02569 0.02637 0.02914 0.03287 Eigenvalues --- 0.03463 0.04684 0.05649 0.05766 0.06742 Eigenvalues --- 0.08085 0.09161 0.09341 0.11320 0.12739 Eigenvalues --- 0.13923 0.15761 0.15890 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16029 0.16070 Eigenvalues --- 0.16344 0.17905 0.17976 0.20444 0.20970 Eigenvalues --- 0.22019 0.22619 0.22985 0.23104 0.23307 Eigenvalues --- 0.23868 0.24175 0.24324 0.24513 0.24663 Eigenvalues --- 0.24996 0.25007 0.25097 0.25831 0.26240 Eigenvalues --- 0.29736 0.30083 0.30379 0.31409 0.33176 Eigenvalues --- 0.33360 0.33719 0.34269 0.34439 0.35021 Eigenvalues --- 0.35073 0.35098 0.35232 0.35281 0.35379 Eigenvalues --- 0.35413 0.35438 0.35530 0.35604 0.35663 Eigenvalues --- 0.35918 0.35955 0.36532 0.39993 0.41881 Eigenvalues --- 0.42493 0.43241 0.44903 0.45822 0.46311 Eigenvalues --- 0.46738 0.47805 0.48060 0.48888 0.49333 Eigenvalues --- 0.50425 0.51500 0.51812 0.53846 0.54609 Eigenvalues --- 0.55042 0.56969 0.58204 0.59718 0.62384 Eigenvalues --- 0.63968 0.68518 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.17896473D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33404 0.01918 -0.23579 -0.26875 0.05421 RFO-DIIS coefs: 0.01036 0.06783 0.00771 0.00424 0.00697 Iteration 1 RMS(Cart)= 0.00133109 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29500 0.00004 0.00031 -0.00004 0.00027 3.29527 R2 3.23932 -0.00004 0.00000 -0.00008 -0.00008 3.23923 R3 2.53535 0.00012 -0.00051 0.00038 -0.00013 2.53522 R4 2.54991 -0.00012 0.00041 -0.00032 0.00008 2.55000 R5 1.84864 -0.00026 0.00002 -0.00034 -0.00032 1.84832 R6 2.60638 0.00004 0.00033 -0.00009 0.00024 2.60662 R7 2.56072 0.00010 0.00008 0.00013 0.00020 2.56092 R8 2.49830 0.00015 -0.00027 0.00034 0.00007 2.49837 R9 2.55202 -0.00013 0.00035 -0.00029 0.00006 2.55208 R10 2.49613 -0.00003 -0.00011 0.00001 -0.00011 2.49603 R11 2.53428 -0.00010 0.00028 -0.00029 -0.00001 2.53427 R12 2.74940 0.00009 -0.00008 0.00012 0.00004 2.74943 R13 2.45753 0.00006 -0.00014 0.00012 -0.00002 2.45751 R14 2.60368 -0.00001 0.00035 -0.00020 0.00015 2.60383 R15 2.18828 0.00010 0.00003 0.00003 0.00006 2.18835 R16 2.04161 -0.00002 -0.00003 -0.00000 -0.00003 2.04158 R17 2.04166 -0.00002 -0.00004 0.00001 -0.00004 2.04162 R18 2.86579 -0.00000 0.00045 -0.00028 0.00016 2.86596 R19 2.05440 -0.00001 -0.00005 -0.00002 -0.00007 2.05434 R20 2.06612 -0.00002 -0.00019 0.00008 -0.00012 2.06600 R21 2.94714 0.00006 -0.00033 0.00051 0.00018 2.94733 R22 2.77790 -0.00002 -0.00012 0.00003 -0.00009 2.77781 R23 2.80067 -0.00005 -0.00017 -0.00006 -0.00022 2.80044 R24 2.78143 -0.00001 0.00016 -0.00004 0.00012 2.78156 R25 2.98184 -0.00007 -0.00036 -0.00011 -0.00047 2.98136 R26 2.54457 -0.00003 0.00021 -0.00014 0.00007 2.54464 R27 2.04655 -0.00001 -0.00000 -0.00000 -0.00000 2.04655 R28 2.74652 0.00003 0.00009 -0.00005 0.00004 2.74656 R29 2.54299 0.00006 -0.00003 0.00010 0.00007 2.54307 R30 2.05715 -0.00003 0.00007 -0.00008 -0.00001 2.05714 R31 2.51825 -0.00000 -0.00029 0.00015 -0.00014 2.51811 R32 2.79249 0.00000 0.00012 -0.00004 0.00008 2.79257 R33 2.05123 -0.00001 -0.00005 0.00002 -0.00003 2.05120 R34 2.58548 0.00002 -0.00002 0.00002 0.00000 2.58548 R35 2.04125 -0.00003 0.00000 -0.00005 -0.00004 2.04121 R36 2.78754 0.00002 -0.00002 0.00003 0.00001 2.78756 R37 2.64814 0.00003 0.00010 -0.00003 0.00007 2.64822 R38 2.64716 -0.00005 0.00041 -0.00030 0.00012 2.64727 R39 2.61838 0.00008 -0.00021 0.00023 0.00002 2.61840 R40 2.04955 -0.00004 -0.00003 -0.00005 -0.00008 2.04947 R41 2.64612 -0.00004 0.00023 -0.00019 0.00004 2.64617 R42 2.04866 -0.00003 0.00002 -0.00006 -0.00004 2.04861 R43 2.64385 0.00000 0.00015 -0.00008 0.00007 2.64392 R44 2.71735 -0.00000 -0.00030 0.00016 -0.00014 2.71721 R45 2.62059 0.00007 -0.00032 0.00026 -0.00006 2.62053 R46 2.04899 -0.00004 0.00006 -0.00009 -0.00004 2.04896 R47 2.04737 -0.00000 -0.00009 0.00005 -0.00005 2.04733 A1 1.55383 -0.00005 0.00023 -0.00026 -0.00002 1.55381 A2 1.86964 0.00001 -0.00015 0.00022 0.00007 1.86971 A3 1.79529 -0.00020 0.00041 -0.00046 -0.00005 1.79525 A4 1.79515 -0.00002 0.00016 -0.00007 0.00008 1.79523 A5 1.91201 0.00004 -0.00012 0.00008 -0.00004 1.91197 A6 2.09800 0.00002 -0.00051 0.00026 -0.00025 2.09775 A7 2.27317 -0.00005 0.00064 -0.00035 0.00029 2.27346 A8 1.94947 -0.00005 0.00007 -0.00013 -0.00005 1.94942 A9 1.99827 0.00009 -0.00027 0.00023 -0.00004 1.99823 A10 2.15984 -0.00005 0.00028 -0.00020 0.00008 2.15993 A11 2.12507 -0.00005 -0.00001 -0.00004 -0.00004 2.12503 A12 1.92404 0.00008 -0.00018 0.00022 0.00004 1.92408 A13 2.21689 -0.00002 0.00025 -0.00007 0.00019 2.21708 A14 2.14224 -0.00007 -0.00008 -0.00015 -0.00023 2.14202 A15 1.92402 0.00011 -0.00022 0.00024 0.00003 1.92405 A16 1.88767 -0.00004 0.00032 -0.00006 0.00026 1.88793 A17 1.90460 -0.00003 0.00003 -0.00012 -0.00010 1.90450 A18 1.96245 -0.00003 0.00038 -0.00015 0.00024 1.96269 A19 1.87399 -0.00003 -0.00062 0.00020 -0.00042 1.87357 A20 1.91058 0.00001 0.00010 -0.00012 -0.00002 1.91056 A21 1.98001 0.00001 -0.00046 0.00020 -0.00026 1.97975 A22 2.00629 0.00001 -0.00020 0.00014 -0.00006 2.00622 A23 2.00226 -0.00004 -0.00003 -0.00013 -0.00016 2.00210 A24 2.11651 -0.00000 0.00056 -0.00015 0.00041 2.11691 A25 2.10718 0.00004 0.00043 -0.00007 0.00036 2.10754 A26 2.03345 0.00005 -0.00033 0.00005 -0.00028 2.03317 A27 2.14899 -0.00005 -0.00039 -0.00015 -0.00054 2.14845 A28 1.94682 -0.00002 0.00017 -0.00007 0.00010 1.94692 A29 2.07510 0.00002 0.00017 0.00026 0.00044 2.07553 A30 2.10577 0.00001 0.00021 0.00001 0.00022 2.10598 A31 2.09965 0.00004 0.00043 -0.00008 0.00036 2.10000 A32 2.08544 -0.00002 -0.00026 0.00008 -0.00018 2.08525 A33 2.09799 -0.00002 -0.00018 0.00001 -0.00017 2.09782 A34 2.11032 -0.00007 0.00043 -0.00040 0.00003 2.11035 A35 2.07371 0.00006 0.00017 0.00010 0.00027 2.07398 A36 2.08185 0.00000 -0.00062 0.00026 -0.00036 2.08148 A37 2.01674 -0.00004 -0.00002 -0.00004 -0.00006 2.01668 A38 2.06528 0.00004 -0.00020 0.00018 -0.00001 2.06527 A39 2.18169 0.00000 0.00022 -0.00020 0.00002 2.18171 A40 2.15454 0.00000 0.00033 -0.00021 0.00011 2.15465 A41 2.06159 -0.00006 -0.00032 0.00001 -0.00030 2.06129 A42 2.12932 0.00004 0.00032 -0.00015 0.00018 2.12949 A43 2.08344 0.00002 0.00000 0.00018 0.00018 2.08363 A44 2.18379 0.00002 -0.00008 0.00007 -0.00002 2.18377 A45 2.03292 -0.00006 -0.00018 -0.00008 -0.00026 2.03267 A46 2.12859 0.00000 -0.00008 0.00014 0.00006 2.12865 A47 1.93587 -0.00004 0.00038 -0.00038 0.00000 1.93587 A48 1.94907 0.00003 0.00005 0.00003 0.00008 1.94915 A49 1.99279 0.00004 -0.00023 0.00023 -0.00000 1.99279 A50 2.19265 -0.00004 -0.00019 0.00002 -0.00016 2.19249 A51 2.09767 -0.00000 0.00042 -0.00025 0.00017 2.09784 A52 1.93177 0.00006 -0.00021 0.00026 0.00005 1.93182 A53 2.10115 -0.00006 0.00051 -0.00044 0.00007 2.10122 A54 2.25025 0.00000 -0.00030 0.00018 -0.00012 2.25013 A55 1.99685 -0.00000 0.00013 -0.00010 0.00003 1.99687 A56 2.07863 -0.00000 0.00004 -0.00002 0.00002 2.07865 A57 2.20768 0.00000 -0.00017 0.00013 -0.00004 2.20764 A58 2.11627 -0.00000 -0.00017 0.00010 -0.00007 2.11620 A59 2.08744 0.00001 0.00004 -0.00000 0.00003 2.08747 A60 2.07948 -0.00001 0.00013 -0.00010 0.00004 2.07952 A61 2.10645 0.00000 -0.00008 0.00005 -0.00003 2.10642 A62 2.10069 0.00002 0.00005 0.00004 0.00009 2.10078 A63 2.07602 -0.00002 0.00003 -0.00009 -0.00006 2.07595 A64 2.08715 -0.00003 -0.00006 -0.00003 -0.00008 2.08706 A65 2.10243 -0.00001 -0.00000 -0.00004 -0.00004 2.10239 A66 2.09360 0.00003 0.00006 0.00007 0.00013 2.09373 A67 2.09993 0.00005 0.00014 0.00003 0.00017 2.10010 A68 2.09095 -0.00003 -0.00012 0.00002 -0.00010 2.09085 A69 2.09230 -0.00001 -0.00002 -0.00005 -0.00007 2.09223 A70 2.08749 -0.00004 -0.00004 -0.00008 -0.00012 2.08737 A71 2.09311 0.00004 0.00001 0.00010 0.00011 2.09322 A72 2.10259 0.00000 0.00003 -0.00002 0.00001 2.10260 A73 2.10585 0.00002 -0.00009 0.00012 0.00003 2.10588 A74 2.07828 0.00001 0.00002 0.00002 0.00004 2.07833 A75 2.09905 -0.00003 0.00007 -0.00015 -0.00007 2.09898 A76 3.14077 0.00008 -0.00015 0.00036 0.00021 3.14098 A77 3.14177 -0.00002 0.00007 -0.00050 -0.00043 3.14134 D1 0.00877 -0.00001 0.00013 -0.00012 0.00001 0.00878 D2 3.13723 -0.00000 -0.00026 0.00023 -0.00002 3.13720 D3 -0.00997 0.00001 -0.00011 0.00014 0.00002 -0.00994 D4 3.12742 0.00000 0.00001 0.00002 0.00004 3.12745 D5 -0.90162 0.00002 -0.00009 0.00040 0.00031 -0.90131 D6 1.64074 0.00005 -0.00003 0.00062 0.00058 1.64132 D7 2.86166 -0.00001 -0.00017 0.00043 0.00026 2.86192 D8 -0.00671 0.00001 -0.00003 -0.00006 -0.00008 -0.00680 D9 3.13469 -0.00000 0.00002 -0.00006 -0.00003 3.13466 D10 0.00531 -0.00000 -0.00010 0.00011 0.00002 0.00533 D11 -3.13056 -0.00002 -0.00026 -0.00013 -0.00039 -3.13095 D12 -0.00157 0.00001 -0.00019 0.00009 -0.00010 -0.00167 D13 3.13496 0.00001 0.00095 -0.00053 0.00042 3.13538 D14 0.00522 -0.00001 0.00013 -0.00001 0.00012 0.00534 D15 -3.13618 0.00000 0.00008 -0.00002 0.00006 -3.13611 D16 -0.00252 -0.00000 0.00019 -0.00013 0.00005 -0.00247 D17 3.13364 0.00001 0.00034 0.00010 0.00044 3.13408 D18 -3.13838 -0.00000 -0.00109 0.00056 -0.00054 -3.13892 D19 -0.00222 0.00001 -0.00093 0.00079 -0.00015 -0.00237 D20 -0.82153 -0.00001 -0.00193 0.00007 -0.00186 -0.82339 D21 -2.97357 -0.00003 -0.00248 0.00013 -0.00234 -2.97591 D22 1.23252 -0.00000 -0.00279 0.00038 -0.00241 1.23011 D23 2.31381 -0.00002 -0.00053 -0.00069 -0.00122 2.31259 D24 0.16178 -0.00003 -0.00108 -0.00062 -0.00170 0.16008 D25 -1.91533 -0.00001 -0.00140 -0.00037 -0.00177 -1.91709 D26 -0.00494 0.00000 -0.00011 0.00007 -0.00004 -0.00498 D27 -3.13418 0.00000 0.00026 -0.00026 -0.00001 -3.13418 D28 -0.00309 0.00000 0.00002 0.00004 0.00006 -0.00302 D29 -3.13767 0.00000 -0.00011 0.00012 0.00001 -3.13765 D30 1.20641 0.00002 0.00033 0.00019 0.00052 1.20694 D31 -1.29386 -0.00002 0.00059 -0.00016 0.00043 -1.29342 D32 -2.59816 0.00001 0.00021 0.00015 0.00036 -2.59781 D33 -2.96896 0.00003 0.00085 0.00018 0.00103 -2.96792 D34 0.81396 -0.00001 0.00111 -0.00017 0.00094 0.81490 D35 -0.49035 0.00002 0.00073 0.00014 0.00086 -0.48948 D36 -0.86644 0.00000 0.00079 0.00008 0.00087 -0.86556 D37 2.91648 -0.00003 0.00105 -0.00027 0.00078 2.91726 D38 1.61217 -0.00000 0.00067 0.00004 0.00071 1.61288 D39 -0.03704 -0.00005 -0.00039 -0.00056 -0.00094 -0.03798 D40 -2.56145 -0.00003 0.00054 -0.00021 0.00033 -2.56112 D41 2.45433 -0.00002 -0.00073 -0.00018 -0.00091 2.45342 D42 -0.07008 0.00001 0.00020 0.00016 0.00036 -0.06972 D43 0.07270 0.00001 0.00016 0.00012 0.00028 0.07298 D44 2.66865 -0.00001 -0.00029 0.00016 -0.00012 2.66853 D45 -2.39808 -0.00001 0.00043 0.00005 0.00048 -2.39760 D46 0.19787 -0.00002 -0.00002 0.00009 0.00008 0.19795 D47 -2.87925 0.00003 0.00214 0.00031 0.00244 -2.87680 D48 0.27836 0.00002 0.00224 -0.00012 0.00212 0.28048 D49 -0.28576 -0.00001 0.00114 -0.00003 0.00111 -0.28464 D50 2.87185 -0.00002 0.00124 -0.00046 0.00079 2.87263 D51 2.28963 0.00001 0.00212 0.00029 0.00240 2.29203 D52 -0.83595 0.00001 0.00222 -0.00015 0.00208 -0.83387 D53 0.07505 -0.00002 -0.00308 -0.00045 -0.00353 0.07152 D54 3.07707 -0.00001 -0.00293 -0.00013 -0.00306 3.07401 D55 -2.47602 -0.00002 -0.00205 -0.00016 -0.00221 -2.47823 D56 0.52600 -0.00001 -0.00190 0.00016 -0.00174 0.52426 D57 1.24307 -0.00004 -0.00303 -0.00057 -0.00360 1.23947 D58 -2.03809 -0.00003 -0.00288 -0.00026 -0.00314 -2.04123 D59 -0.20293 0.00001 -0.00039 -0.00025 -0.00064 -0.20357 D60 -2.55538 0.00001 -0.00086 0.00001 -0.00085 -2.55623 D61 2.31995 0.00003 0.00066 0.00008 0.00074 2.32069 D62 -0.03250 0.00002 0.00019 0.00034 0.00053 -0.03197 D63 3.13473 0.00000 -0.00066 0.00029 -0.00037 3.13436 D64 -0.20803 0.00000 -0.00077 0.00004 -0.00073 -0.20875 D65 -0.02299 0.00001 -0.00076 0.00072 -0.00004 -0.02303 D66 2.91744 0.00001 -0.00088 0.00048 -0.00040 2.91704 D67 -2.83279 -0.00001 0.00091 -0.00045 0.00047 -2.83232 D68 0.50885 0.00001 0.00084 -0.00011 0.00073 0.50958 D69 0.50573 0.00001 0.00099 -0.00015 0.00084 0.50657 D70 -2.43582 0.00002 0.00092 0.00018 0.00110 -2.43472 D71 -0.26851 -0.00003 -0.00194 0.00032 -0.00162 -0.27013 D72 2.65789 -0.00004 -0.00192 0.00001 -0.00190 2.65599 D73 2.73953 0.00003 0.00246 0.00006 0.00253 2.74206 D74 -0.25687 0.00003 0.00237 -0.00028 0.00208 -0.25479 D75 -0.11688 -0.00004 0.00043 -0.00022 0.00020 -0.11667 D76 3.01085 -0.00003 0.00001 0.00016 0.00017 3.01102 D77 1.20093 0.00003 0.00031 0.00018 0.00049 1.20142 D78 -1.95453 0.00003 -0.00011 0.00056 0.00045 -1.95407 D79 -2.73502 0.00000 0.00091 -0.00023 0.00067 -2.73434 D80 0.39271 0.00001 0.00049 0.00014 0.00064 0.39335 D81 0.00963 -0.00001 0.00008 -0.00013 -0.00005 0.00958 D82 -3.13959 -0.00001 0.00022 -0.00022 0.00000 -3.13958 D83 -3.12730 -0.00000 -0.00007 0.00000 -0.00007 -3.12736 D84 0.00667 -0.00000 0.00008 -0.00009 -0.00001 0.00666 D85 -3.01932 -0.00001 -0.00045 -0.00027 -0.00072 -3.02004 D86 0.12326 -0.00001 -0.00045 -0.00032 -0.00077 0.12249 D87 0.13022 -0.00001 -0.00060 -0.00017 -0.00077 0.12944 D88 -3.01039 -0.00001 -0.00060 -0.00022 -0.00083 -3.01122 D89 -3.13348 -0.00000 -0.00003 -0.00003 -0.00006 -3.13354 D90 0.01674 -0.00000 -0.00015 0.00001 -0.00014 0.01660 D91 0.00713 0.00000 -0.00003 0.00002 -0.00001 0.00712 D92 -3.12584 0.00000 -0.00015 0.00006 -0.00009 -3.12592 D93 3.13502 0.00000 0.00004 0.00003 0.00006 3.13508 D94 -0.00524 0.00000 -0.00000 0.00007 0.00006 -0.00518 D95 -0.00561 -0.00000 0.00004 -0.00002 0.00001 -0.00559 D96 3.13732 0.00000 -0.00000 0.00002 0.00001 3.13733 D97 -0.00366 -0.00000 0.00002 -0.00003 -0.00001 -0.00367 D98 -3.14102 -0.00000 -0.00004 0.00001 -0.00003 -3.14105 D99 3.12943 -0.00000 0.00014 -0.00007 0.00007 3.12950 D100 -0.00793 0.00000 0.00008 -0.00003 0.00005 -0.00788 D101 -0.00140 0.00000 -0.00002 0.00005 0.00002 -0.00138 D102 -3.14070 0.00000 0.00001 0.00003 0.00004 -3.14066 D103 3.13598 0.00000 0.00004 0.00000 0.00004 3.13602 D104 -0.00332 0.00000 0.00007 -0.00001 0.00006 -0.00326 D105 0.00290 -0.00000 0.00003 -0.00005 -0.00002 0.00288 D106 -3.14007 0.00000 -0.00001 0.00001 0.00000 -3.14007 D107 -3.14099 -0.00000 0.00000 -0.00004 -0.00004 -3.14102 D108 -0.00077 -0.00000 -0.00004 0.00002 -0.00002 -0.00079 D109 0.00065 0.00000 -0.00004 0.00004 0.00000 0.00065 D110 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D111 -3.13956 -0.00000 0.00000 -0.00002 -0.00002 -3.13958 D112 0.00069 -0.00000 0.00004 -0.00006 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000262 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.008497 0.000006 NO RMS Displacement 0.001331 0.000004 NO Predicted change in Energy=-9.630246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628307 5.307597 7.289122 2 9 0 -1.112500 7.941765 3.844584 3 9 0 3.893583 9.616839 3.875377 4 8 0 3.107883 5.624301 4.901358 5 1 0 3.248738 5.388476 3.962635 6 7 0 5.270056 7.445457 0.953329 7 7 0 4.346067 6.050669 2.458644 8 7 0 4.953312 7.082042 3.084253 9 7 0 2.051901 7.542882 8.478086 10 7 0 -0.386815 9.406385 15.449957 11 6 0 4.559436 6.314442 1.182120 12 6 0 5.495990 7.902811 2.173033 13 6 0 4.938211 7.168086 4.536566 14 6 0 3.536359 6.925552 5.061984 15 6 0 2.421168 8.007147 4.924010 16 6 0 1.062689 7.517268 4.591336 17 6 0 0.118659 8.373632 4.156950 18 6 0 0.353407 9.803941 4.264361 19 6 0 1.642472 10.186297 4.208564 20 6 0 2.665186 9.346341 4.363999 21 6 0 3.072596 7.577451 6.295157 22 6 0 2.288896 6.919787 7.361493 23 6 0 0.992730 5.528741 8.865629 24 6 0 1.317284 6.767155 9.348234 25 6 0 0.951112 7.318487 10.666529 26 6 0 0.332227 6.523460 11.640577 27 6 0 -0.015352 7.055837 12.871690 28 6 0 0.259343 8.401371 13.145362 29 6 0 0.882230 9.204900 12.184198 30 6 0 1.224037 8.661936 10.954822 31 6 0 -0.098305 8.958369 14.421823 32 1 0 4.189447 5.669149 0.398615 33 1 0 6.029611 8.802907 2.441915 34 1 0 0.830120 6.466705 4.714190 35 1 0 -0.474568 10.441961 4.568363 36 1 0 3.701901 8.368792 6.690069 37 1 0 0.420131 4.744613 9.338935 38 1 0 0.124975 5.477267 11.443759 39 1 0 -0.493520 6.437269 13.622662 40 1 0 1.093214 10.245598 12.403411 41 1 0 1.706141 9.274511 10.202441 42 1 0 5.325966 8.142612 4.822482 43 1 0 5.580675 6.385194 4.948374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.129884 0.000000 3 F 5.945982 5.278986 0.000000 4 O 2.826811 4.929406 4.196465 0.000000 5 H 3.701061 5.055059 4.278141 0.978088 0.000000 6 N 7.614135 7.024436 3.892035 4.855773 4.168071 7 N 5.592128 5.940794 3.863864 2.771596 1.976011 8 N 5.646701 6.173435 2.859038 2.971950 2.558377 9 N 2.567016 5.625111 5.373827 4.193928 5.144238 10 N 9.352006 11.719915 12.342487 11.738399 12.701158 11 C 6.848411 6.473620 4.313098 4.051671 3.210391 12 C 6.918705 6.816725 2.898892 4.282338 3.817682 13 C 4.689717 6.139098 2.743139 2.422075 2.520065 14 C 3.349416 4.911888 2.962882 1.379365 1.911517 15 C 3.675589 3.695435 2.420485 2.479928 2.909734 16 C 3.532792 2.338650 3.596493 2.803971 3.115419 17 C 4.635743 1.341579 3.984332 4.128974 4.329701 18 C 5.567015 2.406823 3.566393 5.046017 5.288697 19 C 5.769901 3.572153 2.345804 4.841405 5.065537 20 C 5.093419 4.063685 1.349400 3.786597 4.020736 21 C 2.868131 4.863441 3.269321 2.399732 3.203638 22 C 1.743781 4.998258 4.690642 2.898498 3.849474 23 C 1.714129 5.955297 7.073196 4.494268 5.398944 24 C 2.543027 6.129740 6.686567 4.928190 5.885231 25 C 3.988628 7.154432 7.749858 6.384287 7.344809 26 C 4.700352 8.054584 9.085735 7.343693 8.291262 27 C 6.076432 9.136588 10.137661 8.679291 9.633569 28 C 6.763213 9.412633 10.030837 9.153682 10.116150 29 C 6.301378 8.667388 8.847284 8.415103 9.368007 30 C 4.985217 7.518879 7.626065 7.029973 7.981581 31 C 8.196630 10.674270 11.295852 10.584653 11.547356 32 H 7.359976 6.719385 5.268744 4.631036 3.696749 33 H 7.421865 7.329311 2.698132 4.968792 4.658775 34 H 2.934435 2.589554 4.473451 2.435751 2.752659 35 H 6.179507 2.679887 4.499088 6.012876 6.306158 36 H 3.745607 5.608707 3.084940 3.329350 4.065284 37 H 2.445071 6.539008 8.102711 5.262124 6.109024 38 H 4.421517 8.084093 9.413760 7.191827 8.107589 39 H 6.774366 9.912489 11.151946 9.470594 10.412520 40 H 7.129245 9.133801 8.998042 9.038587 9.974197 41 H 4.922387 7.081193 6.703270 6.587138 7.511062 42 H 5.272030 6.515403 2.263200 3.356785 3.555204 43 H 4.718213 6.959875 3.800149 2.587638 2.720856 6 7 8 9 10 6 N 0.000000 7 N 2.250591 0.000000 8 N 2.184773 1.350505 0.000000 9 N 8.184618 6.612381 6.141986 0.000000 10 N 15.684312 14.227973 13.668583 7.617543 0.000000 11 C 1.355183 1.320840 2.088650 7.812037 15.414171 12 C 1.322081 2.198710 1.341076 7.193399 14.599480 13 C 3.609244 2.432491 1.454938 4.899677 12.347792 14 C 4.489660 2.863289 2.437963 3.775509 11.377865 15 C 4.919142 3.689319 3.263783 3.603243 10.983542 16 C 5.562570 4.180893 4.194958 4.010738 11.116630 17 C 6.136904 5.113842 5.117886 4.806224 11.351391 18 C 6.379562 5.769662 5.473620 5.074716 11.217109 19 C 5.591790 5.241666 4.675696 5.038263 11.449681 20 C 4.693759 4.161393 3.464147 4.533684 11.498555 21 C 5.777662 4.321068 3.753988 2.410019 9.956047 22 C 7.087186 5.387509 5.041847 1.300459 8.875012 23 C 9.196401 7.250292 7.177970 2.308418 7.764834 24 C 9.303705 7.559982 7.249642 1.377887 6.862981 25 C 10.630882 8.972316 8.576970 2.459953 5.388000 26 C 11.808874 10.032065 9.740489 3.741370 4.831113 27 C 13.043568 11.334190 10.976440 4.880011 3.508635 28 C 13.216152 11.680456 11.180335 5.072842 2.595907 29 C 12.185280 10.795079 10.192606 4.226783 3.509452 30 C 10.857253 9.420766 8.851520 2.841102 4.832730 31 C 14.577672 13.089110 12.553084 6.477267 1.158023 32 H 2.151904 2.100906 3.129282 8.564919 16.169477 33 H 2.153016 3.226362 2.128942 7.337929 14.517020 34 H 5.900429 4.197912 4.476164 4.100953 11.197291 35 H 7.419447 6.853676 6.553893 5.483943 10.931112 36 H 6.018458 4.867607 4.027861 2.569364 9.722645 37 H 10.056575 8.028521 8.070585 3.351723 7.728381 38 H 11.848829 9.943777 9.786189 4.095733 5.634670 39 H 13.955186 12.174003 11.880310 5.845357 3.487986 40 H 12.505645 11.272837 10.571430 4.861267 3.489442 41 H 10.079335 8.793677 8.125247 2.468094 5.651042 42 H 3.931856 3.305171 2.070053 4.943948 12.131620 43 H 4.145000 2.799092 2.086655 5.123608 12.450774 11 12 13 14 15 11 C 0.000000 12 C 2.093313 0.000000 13 C 3.482024 2.537169 0.000000 14 C 4.058754 3.625083 1.516600 0.000000 15 C 4.630246 4.127141 2.681351 1.559659 0.000000 16 C 5.029591 5.064681 3.891606 2.586635 1.481931 17 C 5.728035 5.750938 4.982523 3.820563 2.454433 18 C 6.274352 5.868058 5.295494 4.364918 2.817666 19 C 5.714832 4.920091 4.480969 3.866211 2.422174 20 C 4.785911 3.859736 3.152970 2.665772 1.471937 21 C 5.472571 4.792766 2.596294 1.469954 1.577670 22 C 6.611086 6.178342 3.880816 2.616093 2.672297 23 C 8.507351 8.408709 6.082355 4.784229 4.870245 24 C 8.797836 8.380621 6.035230 4.829216 4.725452 25 C 10.197163 9.650742 7.314097 6.184564 5.967566 26 C 11.282390 10.872049 8.491030 7.328440 7.188691 27 C 12.574753 12.064556 9.696632 8.580393 8.367033 28 C 12.882749 12.168115 9.875432 8.846348 8.509966 29 C 11.955012 11.099803 8.893023 7.935096 7.517531 30 C 10.589680 9.795186 7.564436 6.564100 6.183249 31 C 14.281969 13.507153 11.237878 10.244497 9.872235 32 H 1.080359 3.137652 4.464314 4.873611 5.391868 33 H 3.152927 1.080379 2.872518 4.074988 4.451392 34 H 5.138726 5.503656 4.171319 2.766809 2.224504 35 H 7.337864 6.916100 6.325934 5.356895 3.800011 36 H 5.940810 4.882572 2.758211 2.181973 2.211342 37 H 9.280724 9.332133 7.024885 5.723608 5.842931 38 H 11.210110 10.985328 8.586933 7.379847 7.360702 39 H 13.428125 13.004462 10.611075 9.474363 9.307334 40 H 12.384912 11.381287 9.281288 8.419513 7.919315 41 H 9.913097 8.984203 6.854592 5.940674 5.475336 42 H 4.145119 2.665707 1.087108 2.177450 2.909727 43 H 3.902897 3.164309 1.093282 2.117575 3.551593 16 17 18 19 20 16 C 0.000000 17 C 1.346568 0.000000 18 C 2.416375 1.453419 0.000000 19 C 2.757967 2.368634 1.345734 0.000000 20 C 2.442373 2.733831 2.358739 1.332528 0.000000 21 C 2.635594 3.732503 4.058987 3.633897 2.650345 22 C 3.087772 4.134331 4.653675 4.585730 3.874885 23 C 4.714733 5.570374 6.313298 6.618402 6.134806 24 C 4.822402 5.564791 5.999741 6.181625 5.771623 25 C 6.079468 6.646874 6.893656 7.099833 6.839015 26 C 7.156327 7.711901 8.072829 8.388560 8.146161 27 C 8.362975 8.814831 9.042908 9.359377 9.209371 28 C 8.637034 8.989556 8.991564 9.217666 9.153872 29 C 7.780245 8.106217 7.960045 8.071669 8.022122 30 C 6.467631 6.893189 6.842839 6.928981 6.781170 31 C 10.003156 10.283803 10.202601 10.433061 10.437778 32 H 5.547168 6.165276 6.837814 6.434860 5.618664 33 H 5.562661 6.169682 6.045053 4.927657 3.912682 34 H 1.082988 2.110229 3.400992 3.840695 3.432551 35 H 3.304166 2.190699 1.088590 2.162562 3.331696 36 H 3.477818 4.388205 4.376771 3.701681 2.727817 37 H 5.535358 6.333532 7.166069 7.578044 7.139058 38 H 7.210867 7.841337 8.385466 8.765034 8.458452 39 H 9.227839 9.681114 9.981461 10.355816 10.206025 40 H 8.274855 8.512234 8.184528 8.213447 8.240867 41 H 5.914933 6.315033 6.113181 6.063165 5.917122 42 H 4.315092 5.254746 5.272367 4.256956 2.956167 43 H 4.671324 5.866333 6.283314 5.523147 4.196423 21 22 23 24 25 21 C 0.000000 22 C 1.477762 0.000000 23 C 3.889778 2.424351 0.000000 24 C 3.613720 2.216859 1.368178 0.000000 25 C 4.865865 3.587741 2.539323 1.475111 0.000000 26 C 6.098691 4.721884 3.020938 2.506903 1.401377 27 C 7.284112 5.974139 4.404178 3.778095 2.421936 28 C 7.451076 6.306133 5.206340 4.267093 2.792095 29 C 6.490538 5.518961 4.953711 3.764912 2.422110 30 C 5.128914 4.132919 3.772948 2.485964 1.400877 31 C 8.832001 7.726758 6.619969 5.704964 4.229979 32 H 6.297474 7.325153 9.051466 9.463119 10.892070 33 H 5.009307 6.460754 8.795137 8.605089 9.779516 34 H 2.960053 3.056391 4.259185 4.669257 6.014192 35 H 4.875408 5.276743 6.690230 6.289841 6.998305 36 H 1.085450 2.132372 4.487600 3.913755 4.947950 37 H 4.932050 3.483380 1.080160 2.212611 2.944363 38 H 6.293437 4.840280 2.720737 2.734344 2.162563 39 H 8.228579 6.868543 5.065938 4.653877 3.406204 40 H 6.953252 6.157240 5.897010 4.635071 3.406601 41 H 4.473709 3.735681 4.040645 2.677259 2.147435 42 H 2.750610 4.143148 6.477367 6.200310 7.346524 43 H 3.086384 4.116400 6.093245 6.138499 7.416279 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.407538 1.400292 0.000000 29 C 2.790725 2.428327 1.399101 0.000000 30 C 2.416332 2.791061 2.407694 1.386725 0.000000 31 C 3.721487 2.455488 1.437884 2.455441 3.722439 32 H 11.915943 13.235590 13.615811 12.741239 11.365912 33 H 11.057642 12.180889 12.166388 11.025843 9.776656 34 H 6.944491 8.222330 8.669105 7.956220 6.627194 35 H 8.125378 8.978973 8.846894 7.834038 6.844020 36 H 6.266377 7.331730 7.315947 6.231779 4.941039 37 H 2.910255 4.244027 5.280779 5.310670 4.313094 38 H 1.084532 2.133204 3.385836 3.875168 3.404278 39 H 2.148941 1.084079 2.156922 3.409054 3.875114 40 H 3.874961 3.409220 2.155691 1.084260 2.150234 41 H 3.394725 3.874397 3.393580 2.147332 1.083398 42 H 8.604970 9.721137 9.747202 8.664300 7.396020 43 H 8.505934 9.723386 9.978585 9.076523 7.761526 31 32 33 34 35 31 C 0.000000 32 H 15.028444 0.000000 33 H 13.457107 4.169138 0.000000 34 H 10.065212 5.526786 6.136431 0.000000 35 H 9.971624 7.868898 7.036520 4.186422 0.000000 36 H 8.635345 6.863539 4.863487 3.971041 5.122749 37 H 6.622708 9.746375 9.772661 4.951965 7.484558 38 H 4.586587 11.770810 11.267556 6.838371 8.501688 39 H 2.674097 14.049755 13.158897 9.006317 9.900416 40 H 2.674073 13.215357 11.210743 8.571660 7.992776 41 H 4.599908 10.736873 8.896098 6.226724 6.153151 42 H 11.056017 5.194256 2.568697 4.799274 6.244820 43 H 11.341000 4.811293 3.511298 4.757023 7.298475 36 37 38 39 40 36 H 0.000000 37 H 5.560681 0.000000 38 H 6.614597 2.248152 0.000000 39 H 8.330257 4.695760 2.460031 0.000000 40 H 6.555144 6.332842 4.959374 4.302054 0.000000 41 H 4.140065 4.787426 4.296513 4.958464 2.482530 42 H 2.485282 7.484114 8.831517 10.687271 8.933600 43 H 3.240055 6.971352 8.531063 10.589704 9.519328 41 42 43 41 H 0.000000 42 H 6.582422 0.000000 43 H 7.139005 1.780237 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277413 0.0637855 0.0618706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3481300378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000933 -0.000023 -0.000096 Rot= 1.000000 -0.000002 0.000010 -0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2324 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1793 1303. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371035 A.U. after 8 cycles NFock= 8 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 -0.000027171 -0.000036915 -0.000014949 2 9 -0.000134600 -0.000091342 -0.000017011 3 9 -0.000101381 -0.000028364 0.000066815 4 8 -0.000003397 0.000025855 -0.000084444 5 1 0.000010022 0.000010226 0.000123652 6 7 0.000035674 0.000080955 -0.000281935 7 7 0.000000941 0.000039626 0.000084246 8 7 0.000047234 -0.000103327 -0.000202188 9 7 -0.000032392 0.000021353 0.000066490 10 7 0.000012135 0.000026736 0.000014141 11 6 0.000053355 0.000041927 0.000167330 12 6 -0.000113157 -0.000075582 0.000191035 13 6 -0.000134641 0.000026275 0.000024458 14 6 0.000190565 -0.000071626 -0.000062604 15 6 -0.000119836 0.000073273 0.000152491 16 6 -0.000039619 0.000023772 -0.000016808 17 6 0.000217753 0.000108904 0.000020071 18 6 -0.000091247 -0.000035361 -0.000005528 19 6 0.000016200 0.000043576 -0.000047471 20 6 0.000137382 0.000000171 -0.000040848 21 6 -0.000075872 -0.000044227 -0.000041572 22 6 0.000004466 -0.000065208 0.000006711 23 6 0.000039100 0.000051345 -0.000007855 24 6 0.000020934 0.000026725 -0.000022140 25 6 0.000017847 0.000087918 0.000010740 26 6 0.000025861 -0.000013212 -0.000088369 27 6 -0.000021309 0.000082774 0.000113423 28 6 0.000033714 -0.000059913 -0.000099441 29 6 -0.000028755 0.000066730 0.000116887 30 6 -0.000008026 -0.000174849 -0.000080506 31 6 -0.000039973 -0.000034762 0.000040757 32 1 0.000006038 0.000019320 -0.000002339 33 1 0.000010496 -0.000006640 -0.000001897 34 1 -0.000005229 0.000002768 -0.000010416 35 1 0.000038509 0.000008251 0.000014293 36 1 0.000010059 0.000019510 -0.000027594 37 1 0.000013121 -0.000015150 -0.000034359 38 1 -0.000002688 0.000007434 0.000009961 39 1 0.000006928 -0.000000351 -0.000015461 40 1 0.000000691 -0.000025267 -0.000010054 41 1 0.000004744 0.000014351 -0.000002906 42 1 0.000009610 -0.000010152 -0.000004602 43 1 0.000015915 -0.000017527 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281935 RMS 0.000071310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186109 RMS 0.000036037 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= -1.14D-06 DEPred=-9.63D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.5439D-01 3.4958D-02 Trust test= 1.18D+00 RLast= 1.17D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00555 0.01048 0.01100 0.01130 Eigenvalues --- 0.01443 0.01493 0.01665 0.01696 0.01706 Eigenvalues --- 0.01786 0.01796 0.01831 0.01925 0.02037 Eigenvalues --- 0.02091 0.02102 0.02112 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02329 0.02375 0.02387 0.02451 0.02515 Eigenvalues --- 0.02521 0.02553 0.02689 0.02914 0.03136 Eigenvalues --- 0.03495 0.04708 0.05723 0.05762 0.06755 Eigenvalues --- 0.08130 0.09173 0.09288 0.11287 0.12752 Eigenvalues --- 0.14033 0.15720 0.15810 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16026 0.16140 Eigenvalues --- 0.16404 0.17778 0.17988 0.20348 0.20955 Eigenvalues --- 0.22000 0.22669 0.22944 0.23210 0.23320 Eigenvalues --- 0.23845 0.24045 0.24337 0.24544 0.24672 Eigenvalues --- 0.24997 0.25040 0.25261 0.25923 0.26547 Eigenvalues --- 0.29687 0.30074 0.30556 0.31514 0.33136 Eigenvalues --- 0.33365 0.33866 0.34185 0.34652 0.35006 Eigenvalues --- 0.35062 0.35208 0.35225 0.35334 0.35362 Eigenvalues --- 0.35436 0.35442 0.35490 0.35637 0.35755 Eigenvalues --- 0.35939 0.35962 0.36309 0.40271 0.41903 Eigenvalues --- 0.42491 0.43045 0.43210 0.45734 0.46394 Eigenvalues --- 0.46819 0.47696 0.48151 0.48949 0.49467 Eigenvalues --- 0.50770 0.51325 0.51864 0.53292 0.54455 Eigenvalues --- 0.54942 0.56930 0.58298 0.59662 0.62260 Eigenvalues --- 0.64487 0.67211 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.54383709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43355 -0.14034 -0.01088 -0.34538 -0.07214 RFO-DIIS coefs: 0.07467 0.04062 0.06351 -0.01821 -0.02540 Iteration 1 RMS(Cart)= 0.00150403 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 -0.00001 0.00033 -0.00017 0.00017 3.29544 R2 3.23923 -0.00002 -0.00010 0.00001 -0.00009 3.23914 R3 2.53522 0.00016 -0.00019 0.00026 0.00007 2.53528 R4 2.55000 -0.00012 0.00012 -0.00018 -0.00005 2.54994 R5 1.84832 -0.00012 -0.00039 0.00003 -0.00036 1.84795 R6 2.60662 -0.00004 0.00029 -0.00018 0.00011 2.60673 R7 2.56092 0.00004 0.00024 -0.00003 0.00021 2.56113 R8 2.49837 0.00009 0.00000 0.00015 0.00015 2.49852 R9 2.55208 -0.00015 0.00006 -0.00015 -0.00010 2.55199 R10 2.49603 0.00001 -0.00012 0.00004 -0.00008 2.49595 R11 2.53427 -0.00008 0.00006 -0.00017 -0.00011 2.53416 R12 2.74943 0.00004 0.00008 -0.00001 0.00006 2.74950 R13 2.45751 0.00004 -0.00001 0.00003 0.00002 2.45753 R14 2.60383 -0.00007 0.00026 -0.00020 0.00006 2.60389 R15 2.18835 0.00002 0.00009 -0.00004 0.00005 2.18840 R16 2.04158 -0.00001 -0.00007 0.00004 -0.00003 2.04155 R17 2.04162 -0.00000 -0.00008 0.00005 -0.00003 2.04159 R18 2.86596 -0.00006 0.00028 -0.00027 0.00001 2.86597 R19 2.05434 -0.00001 -0.00008 0.00001 -0.00007 2.05426 R20 2.06600 0.00002 -0.00022 0.00016 -0.00006 2.06595 R21 2.94733 0.00008 0.00011 0.00041 0.00051 2.94784 R22 2.77781 0.00001 -0.00016 0.00006 -0.00010 2.77771 R23 2.80044 -0.00002 -0.00028 0.00001 -0.00027 2.80017 R24 2.78156 0.00000 -0.00002 0.00006 0.00004 2.78160 R25 2.98136 -0.00003 -0.00040 -0.00004 -0.00044 2.98092 R26 2.54464 -0.00004 0.00013 -0.00010 0.00003 2.54467 R27 2.04655 -0.00000 -0.00002 0.00002 0.00000 2.04655 R28 2.74656 -0.00002 0.00004 -0.00013 -0.00009 2.74647 R29 2.54307 0.00004 0.00016 0.00001 0.00017 2.54324 R30 2.05714 -0.00002 -0.00000 -0.00003 -0.00003 2.05711 R31 2.51811 0.00003 -0.00009 0.00009 0.00001 2.51812 R32 2.79257 -0.00000 0.00013 -0.00007 0.00006 2.79262 R33 2.05120 0.00001 -0.00008 0.00007 -0.00001 2.05119 R34 2.58548 0.00001 0.00002 -0.00002 0.00000 2.58548 R35 2.04121 -0.00001 -0.00006 0.00002 -0.00004 2.04117 R36 2.78756 0.00001 0.00003 -0.00001 0.00002 2.78758 R37 2.64822 -0.00001 0.00015 -0.00011 0.00004 2.64826 R38 2.64727 -0.00010 0.00029 -0.00031 -0.00002 2.64726 R39 2.61840 0.00008 -0.00007 0.00016 0.00009 2.61848 R40 2.04947 -0.00001 -0.00012 0.00005 -0.00007 2.04940 R41 2.64617 -0.00007 0.00015 -0.00018 -0.00003 2.64614 R42 2.04861 -0.00001 -0.00005 -0.00000 -0.00005 2.04856 R43 2.64392 -0.00003 0.00013 -0.00011 0.00002 2.64394 R44 2.71721 0.00005 -0.00028 0.00024 -0.00004 2.71717 R45 2.62053 0.00010 -0.00018 0.00022 0.00005 2.62058 R46 2.04896 -0.00002 -0.00003 -0.00003 -0.00006 2.04890 R47 2.04733 0.00001 -0.00010 0.00008 -0.00002 2.04731 A1 1.55381 -0.00005 0.00010 -0.00016 -0.00006 1.55375 A2 1.86971 0.00002 -0.00003 0.00013 0.00011 1.86982 A3 1.79525 -0.00019 -0.00012 -0.00016 -0.00029 1.79496 A4 1.79523 -0.00006 -0.00005 -0.00004 -0.00009 1.79514 A5 1.91197 0.00005 0.00003 0.00005 0.00008 1.91205 A6 2.09775 0.00003 -0.00037 0.00022 -0.00015 2.09760 A7 2.27346 -0.00008 0.00034 -0.00027 0.00007 2.27352 A8 1.94942 -0.00002 -0.00006 -0.00000 -0.00006 1.94936 A9 1.99823 0.00012 0.00011 0.00008 0.00019 1.99842 A10 2.15993 -0.00007 0.00009 -0.00017 -0.00009 2.15984 A11 2.12503 -0.00005 -0.00019 0.00009 -0.00010 2.12493 A12 1.92408 0.00007 0.00004 0.00007 0.00011 1.92419 A13 2.21708 -0.00004 0.00022 -0.00014 0.00009 2.21716 A14 2.14202 -0.00003 -0.00026 0.00007 -0.00019 2.14182 A15 1.92405 0.00008 -0.00005 0.00015 0.00010 1.92415 A16 1.88793 -0.00004 0.00029 -0.00015 0.00014 1.88807 A17 1.90450 -0.00002 0.00003 -0.00013 -0.00010 1.90439 A18 1.96269 -0.00002 0.00035 -0.00016 0.00019 1.96288 A19 1.87357 -0.00001 -0.00058 0.00031 -0.00028 1.87330 A20 1.91056 0.00001 -0.00004 -0.00001 -0.00006 1.91050 A21 1.97975 0.00000 -0.00024 0.00008 -0.00016 1.97959 A22 2.00622 0.00002 -0.00013 0.00006 -0.00007 2.00616 A23 2.00210 -0.00001 -0.00014 -0.00003 -0.00017 2.00193 A24 2.11691 -0.00001 0.00033 -0.00004 0.00029 2.11720 A25 2.10754 0.00002 0.00042 -0.00005 0.00038 2.10792 A26 2.03317 0.00004 -0.00024 -0.00010 -0.00034 2.03283 A27 2.14845 -0.00004 -0.00054 -0.00003 -0.00057 2.14788 A28 1.94692 -0.00001 0.00012 0.00001 0.00013 1.94705 A29 2.07553 0.00002 0.00034 0.00017 0.00051 2.07605 A30 2.10598 0.00000 0.00024 -0.00003 0.00021 2.10620 A31 2.10000 0.00000 0.00041 -0.00015 0.00026 2.10027 A32 2.08525 0.00001 -0.00025 0.00015 -0.00010 2.08516 A33 2.09782 -0.00001 -0.00016 0.00000 -0.00016 2.09766 A34 2.11035 -0.00008 0.00013 -0.00029 -0.00016 2.11018 A35 2.07398 0.00004 0.00024 0.00003 0.00027 2.07425 A36 2.08148 0.00004 -0.00043 0.00026 -0.00018 2.08131 A37 2.01668 -0.00002 -0.00001 0.00008 0.00007 2.01675 A38 2.06527 0.00004 -0.00011 0.00014 0.00003 2.06530 A39 2.18171 -0.00002 0.00010 -0.00025 -0.00015 2.18156 A40 2.15465 -0.00003 0.00003 -0.00017 -0.00014 2.15451 A41 2.06129 -0.00003 -0.00040 0.00010 -0.00031 2.06098 A42 2.12949 0.00001 0.00019 -0.00016 0.00003 2.12952 A43 2.08363 0.00002 0.00027 0.00008 0.00035 2.08398 A44 2.18377 0.00002 0.00002 0.00004 0.00006 2.18383 A45 2.03267 -0.00005 -0.00035 0.00003 -0.00032 2.03235 A46 2.12865 0.00001 -0.00010 0.00015 0.00005 2.12870 A47 1.93587 -0.00004 0.00014 -0.00032 -0.00018 1.93570 A48 1.94915 0.00002 0.00015 -0.00003 0.00011 1.94926 A49 1.99279 0.00004 -0.00009 0.00013 0.00004 1.99282 A50 2.19249 0.00000 -0.00018 0.00008 -0.00010 2.19239 A51 2.09784 -0.00004 0.00027 -0.00020 0.00006 2.09790 A52 1.93182 0.00005 -0.00006 0.00016 0.00010 1.93192 A53 2.10122 -0.00006 0.00019 -0.00029 -0.00010 2.10112 A54 2.25013 0.00001 -0.00013 0.00014 0.00001 2.25013 A55 1.99687 -0.00002 0.00011 -0.00012 -0.00001 1.99687 A56 2.07865 -0.00001 0.00005 -0.00005 0.00001 2.07865 A57 2.20764 0.00003 -0.00016 0.00016 0.00000 2.20764 A58 2.11620 0.00002 -0.00019 0.00016 -0.00003 2.11617 A59 2.08747 -0.00000 0.00007 -0.00005 0.00003 2.08750 A60 2.07952 -0.00002 0.00011 -0.00011 0.00000 2.07952 A61 2.10642 0.00001 -0.00007 0.00006 -0.00001 2.10641 A62 2.10078 0.00001 0.00014 -0.00005 0.00010 2.10088 A63 2.07595 -0.00002 -0.00007 -0.00002 -0.00009 2.07587 A64 2.08706 -0.00001 -0.00014 0.00007 -0.00008 2.08699 A65 2.10239 -0.00000 -0.00008 0.00001 -0.00007 2.10232 A66 2.09373 0.00001 0.00022 -0.00008 0.00014 2.09387 A67 2.10010 0.00000 0.00030 -0.00015 0.00015 2.10025 A68 2.09085 -0.00001 -0.00017 0.00010 -0.00007 2.09078 A69 2.09223 0.00000 -0.00013 0.00005 -0.00008 2.09215 A70 2.08737 -0.00001 -0.00020 0.00006 -0.00013 2.08723 A71 2.09322 0.00001 0.00020 -0.00006 0.00014 2.09336 A72 2.10260 -0.00000 -0.00000 -0.00001 -0.00001 2.10259 A73 2.10588 0.00002 0.00000 0.00007 0.00007 2.10595 A74 2.07833 -0.00000 0.00012 -0.00006 0.00006 2.07839 A75 2.09898 -0.00002 -0.00012 -0.00001 -0.00013 2.09884 A76 3.14098 0.00006 0.00029 0.00013 0.00042 3.14140 A77 3.14134 0.00001 -0.00014 0.00071 0.00057 3.14191 D1 0.00878 -0.00001 0.00011 -0.00024 -0.00013 0.00865 D2 3.13720 -0.00000 -0.00018 0.00013 -0.00005 3.13715 D3 -0.00994 0.00001 -0.00008 0.00024 0.00015 -0.00979 D4 3.12745 0.00000 0.00002 0.00011 0.00012 3.12758 D5 -0.90131 0.00002 0.00014 0.00028 0.00043 -0.90088 D6 1.64132 0.00004 0.00020 0.00042 0.00062 1.64194 D7 2.86192 0.00000 -0.00007 0.00029 0.00022 2.86214 D8 -0.00680 0.00001 0.00000 0.00017 0.00017 -0.00663 D9 3.13466 -0.00000 -0.00010 0.00000 -0.00010 3.13456 D10 0.00533 -0.00001 -0.00004 -0.00001 -0.00005 0.00528 D11 -3.13095 -0.00001 -0.00074 0.00031 -0.00043 -3.13138 D12 -0.00167 0.00001 -0.00005 0.00023 0.00017 -0.00149 D13 3.13538 -0.00000 0.00075 -0.00056 0.00019 3.13557 D14 0.00534 -0.00001 0.00003 -0.00025 -0.00022 0.00512 D15 -3.13611 0.00000 0.00013 -0.00008 0.00005 -3.13607 D16 -0.00247 -0.00000 0.00006 -0.00014 -0.00008 -0.00255 D17 3.13408 0.00000 0.00073 -0.00044 0.00028 3.13436 D18 -3.13892 0.00001 -0.00085 0.00075 -0.00010 -3.13902 D19 -0.00237 0.00001 -0.00018 0.00045 0.00027 -0.00210 D20 -0.82339 -0.00001 -0.00153 0.00009 -0.00144 -0.82484 D21 -2.97591 -0.00001 -0.00212 0.00029 -0.00183 -2.97774 D22 1.23011 0.00001 -0.00225 0.00047 -0.00178 1.22832 D23 2.31259 -0.00003 -0.00054 -0.00088 -0.00142 2.31117 D24 0.16008 -0.00003 -0.00113 -0.00068 -0.00181 0.15827 D25 -1.91709 -0.00000 -0.00126 -0.00051 -0.00176 -1.91886 D26 -0.00498 0.00000 -0.00010 0.00017 0.00006 -0.00491 D27 -3.13418 0.00000 0.00018 -0.00018 -0.00001 -3.13419 D28 -0.00302 0.00000 0.00004 0.00002 0.00006 -0.00297 D29 -3.13765 0.00000 0.00001 0.00000 0.00001 -3.13764 D30 1.20694 0.00002 0.00059 0.00015 0.00075 1.20768 D31 -1.29342 -0.00001 0.00073 -0.00004 0.00069 -1.29273 D32 -2.59781 0.00003 0.00058 0.00015 0.00073 -2.59708 D33 -2.96792 0.00002 0.00116 -0.00004 0.00112 -2.96680 D34 0.81490 -0.00001 0.00129 -0.00023 0.00106 0.81597 D35 -0.48948 0.00002 0.00115 -0.00004 0.00111 -0.48838 D36 -0.86556 0.00001 0.00093 0.00005 0.00098 -0.86458 D37 2.91726 -0.00002 0.00106 -0.00014 0.00092 2.91819 D38 1.61288 0.00001 0.00092 0.00005 0.00097 1.61384 D39 -0.03798 -0.00003 -0.00072 -0.00036 -0.00108 -0.03906 D40 -2.56112 -0.00001 0.00042 -0.00014 0.00028 -2.56085 D41 2.45342 -0.00001 -0.00089 -0.00016 -0.00105 2.45237 D42 -0.06972 0.00001 0.00025 0.00005 0.00031 -0.06942 D43 0.07298 0.00001 0.00010 0.00022 0.00032 0.07330 D44 2.66853 -0.00000 -0.00025 0.00029 0.00004 2.66856 D45 -2.39760 -0.00000 0.00015 0.00018 0.00033 -2.39727 D46 0.19795 -0.00001 -0.00021 0.00025 0.00004 0.19799 D47 -2.87680 0.00002 0.00248 0.00022 0.00270 -2.87411 D48 0.28048 0.00002 0.00225 0.00000 0.00226 0.28273 D49 -0.28464 -0.00001 0.00125 0.00002 0.00127 -0.28338 D50 2.87263 -0.00001 0.00103 -0.00020 0.00083 2.87346 D51 2.29203 0.00001 0.00247 0.00026 0.00274 2.29477 D52 -0.83387 0.00000 0.00225 0.00004 0.00229 -0.83158 D53 0.07152 -0.00001 -0.00360 -0.00026 -0.00385 0.06767 D54 3.07401 -0.00001 -0.00310 -0.00010 -0.00321 3.07080 D55 -2.47823 -0.00000 -0.00241 -0.00001 -0.00242 -2.48065 D56 0.52426 -0.00000 -0.00191 0.00014 -0.00177 0.52249 D57 1.23947 -0.00003 -0.00370 -0.00033 -0.00403 1.23544 D58 -2.04123 -0.00003 -0.00320 -0.00018 -0.00338 -2.04460 D59 -0.20357 -0.00000 -0.00063 -0.00032 -0.00095 -0.20452 D60 -2.55623 0.00001 -0.00093 -0.00003 -0.00097 -2.55720 D61 2.32069 0.00001 0.00068 -0.00004 0.00064 2.32133 D62 -0.03197 0.00002 0.00037 0.00025 0.00062 -0.03135 D63 3.13436 0.00001 -0.00044 0.00016 -0.00028 3.13408 D64 -0.20875 0.00000 -0.00078 0.00011 -0.00067 -0.20942 D65 -0.02303 0.00001 -0.00022 0.00038 0.00017 -0.02287 D66 2.91704 0.00001 -0.00056 0.00033 -0.00022 2.91682 D67 -2.83232 -0.00001 0.00051 -0.00045 0.00006 -2.83226 D68 0.50958 0.00000 0.00060 -0.00028 0.00033 0.50990 D69 0.50657 0.00000 0.00085 -0.00036 0.00049 0.50706 D70 -2.43472 0.00002 0.00095 -0.00019 0.00075 -2.43396 D71 -0.27013 -0.00000 -0.00170 0.00059 -0.00111 -0.27124 D72 2.65599 -0.00001 -0.00183 0.00046 -0.00137 2.65462 D73 2.74206 0.00001 0.00270 -0.00026 0.00244 2.74450 D74 -0.25479 0.00001 0.00223 -0.00044 0.00179 -0.25300 D75 -0.11667 -0.00003 0.00051 -0.00025 0.00026 -0.11642 D76 3.01102 -0.00003 0.00019 0.00015 0.00034 3.01136 D77 1.20142 0.00003 0.00068 0.00007 0.00074 1.20216 D78 -1.95407 0.00003 0.00036 0.00046 0.00082 -1.95325 D79 -2.73434 -0.00000 0.00098 -0.00033 0.00065 -2.73370 D80 0.39335 0.00000 0.00067 0.00006 0.00073 0.39408 D81 0.00958 -0.00001 0.00004 -0.00020 -0.00015 0.00942 D82 -3.13958 -0.00001 0.00008 -0.00018 -0.00010 -3.13969 D83 -3.12736 -0.00000 -0.00007 -0.00006 -0.00012 -3.12749 D84 0.00666 -0.00000 -0.00003 -0.00004 -0.00007 0.00659 D85 -3.02004 -0.00001 -0.00066 -0.00028 -0.00094 -3.02098 D86 0.12249 -0.00001 -0.00073 -0.00025 -0.00098 0.12151 D87 0.12944 -0.00001 -0.00070 -0.00030 -0.00100 0.12845 D88 -3.01122 -0.00001 -0.00076 -0.00027 -0.00103 -3.01225 D89 -3.13354 -0.00000 -0.00005 -0.00000 -0.00006 -3.13360 D90 0.01660 -0.00000 -0.00017 0.00004 -0.00013 0.01647 D91 0.00712 -0.00000 0.00001 -0.00004 -0.00002 0.00710 D92 -3.12592 -0.00000 -0.00011 0.00001 -0.00010 -3.12602 D93 3.13508 0.00000 0.00007 -0.00001 0.00006 3.13514 D94 -0.00518 0.00000 0.00006 0.00001 0.00007 -0.00511 D95 -0.00559 0.00000 0.00000 0.00002 0.00002 -0.00557 D96 3.13733 0.00000 -0.00001 0.00004 0.00003 3.13736 D97 -0.00367 0.00000 -0.00001 0.00002 0.00001 -0.00366 D98 -3.14105 -0.00000 -0.00005 0.00002 -0.00003 -3.14108 D99 3.12950 -0.00000 0.00011 -0.00002 0.00008 3.12958 D100 -0.00788 -0.00000 0.00007 -0.00002 0.00005 -0.00784 D101 -0.00138 0.00000 -0.00000 0.00001 0.00001 -0.00137 D102 -3.14066 -0.00000 0.00003 -0.00005 -0.00002 -3.14068 D103 3.13602 0.00000 0.00004 0.00001 0.00004 3.13606 D104 -0.00326 -0.00000 0.00007 -0.00005 0.00002 -0.00324 D105 0.00288 -0.00000 0.00002 -0.00002 -0.00001 0.00288 D106 -3.14007 0.00000 0.00001 -0.00001 0.00001 -3.14006 D107 -3.14102 0.00000 -0.00002 0.00004 0.00002 -3.14101 D108 -0.00079 0.00000 -0.00002 0.00005 0.00003 -0.00076 D109 0.00065 0.00000 -0.00001 0.00001 -0.00001 0.00064 D110 3.14090 -0.00000 -0.00000 -0.00002 -0.00002 3.14088 D111 -3.13958 -0.00000 -0.00001 -0.00001 -0.00002 -3.13960 D112 0.00067 -0.00000 -0.00000 -0.00003 -0.00003 0.00064 Item Value Threshold Converged? Maximum Force 0.000186 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.010042 0.000006 NO RMS Displacement 0.001504 0.000004 NO Predicted change in Energy=-7.142183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629078 5.307202 7.289969 2 9 0 -1.111340 7.940487 3.841198 3 9 0 3.895370 9.616975 3.879419 4 8 0 3.107423 5.624290 4.901834 5 1 0 3.248252 5.388258 3.963358 6 7 0 5.268162 7.447291 0.953103 7 7 0 4.345867 6.050883 2.458244 8 7 0 4.952565 7.082393 3.084048 9 7 0 2.052025 7.542925 8.478597 10 7 0 -0.386567 9.406696 15.450338 11 6 0 4.558629 6.315449 1.181825 12 6 0 5.494137 7.904093 2.173094 13 6 0 4.938024 7.167497 4.536455 14 6 0 3.536250 6.925500 5.062349 15 6 0 2.420942 8.007437 4.924933 16 6 0 1.062844 7.517451 4.591498 17 6 0 0.119362 8.373102 4.154478 18 6 0 0.353942 9.803495 4.260471 19 6 0 1.643117 10.185938 4.205651 20 6 0 2.665610 9.346335 4.364440 21 6 0 3.072661 7.577347 6.295550 22 6 0 2.289211 6.919685 7.362112 23 6 0 0.993643 5.528409 8.866472 24 6 0 1.317675 6.767037 9.348879 25 6 0 0.951281 7.318430 10.667100 26 6 0 0.331663 6.523562 11.640844 27 6 0 -0.016074 7.055970 12.871952 28 6 0 0.259233 8.401331 13.145786 29 6 0 0.882828 9.204762 12.184986 30 6 0 1.224749 8.661703 10.955656 31 6 0 -0.098575 8.958350 14.422171 32 1 0 4.188791 5.670248 0.398197 33 1 0 6.027327 8.804280 2.442460 34 1 0 0.830023 6.467081 4.715516 35 1 0 -0.474287 10.441835 4.563049 36 1 0 3.702313 8.368529 6.690217 37 1 0 0.421443 4.744102 9.339917 38 1 0 0.123859 5.477543 11.443891 39 1 0 -0.494812 6.437510 13.622609 40 1 0 1.094281 10.245304 12.404329 41 1 0 1.707375 9.274199 10.203559 42 1 0 5.326817 8.141377 4.823023 43 1 0 5.579883 6.383708 4.947419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132066 0.000000 3 F 5.944921 5.280077 0.000000 4 O 2.826525 4.928252 4.196156 0.000000 5 H 3.700626 5.053200 4.278768 0.977896 0.000000 6 N 7.614380 7.020141 3.892995 4.856397 4.169087 7 N 5.592814 5.938373 3.865191 2.772518 1.977170 8 N 5.646826 6.170943 2.859088 2.972365 2.558899 9 N 2.567135 5.627646 5.371409 4.193836 5.144018 10 N 9.352021 11.723788 12.339586 11.738207 12.700805 11 C 6.848960 6.470050 4.314742 4.052427 3.211495 12 C 6.918449 6.812944 2.898545 4.282513 3.818176 13 C 4.689527 6.138053 2.742037 2.422001 2.519814 14 C 3.349401 4.911364 2.961812 1.379421 1.911501 15 C 3.675828 3.695399 2.420259 2.480157 2.910183 16 C 3.533776 2.338586 3.596979 2.803689 3.115129 17 C 4.637918 1.341614 3.985111 4.128319 4.328484 18 C 5.569603 2.406998 3.566749 5.045667 5.287685 19 C 5.771939 3.572382 2.345803 4.841229 5.064869 20 C 5.093890 4.063931 1.349371 3.786504 4.020785 21 C 2.868164 4.864316 3.267204 2.399601 3.203445 22 C 1.743870 5.000262 4.688739 2.898360 3.849228 23 C 1.714081 5.958394 7.071570 4.493954 5.398466 24 C 2.543070 6.132834 6.684434 4.928010 5.884895 25 C 3.988666 7.157813 7.747489 6.384149 7.344507 26 C 4.700312 8.057569 9.083443 7.343555 8.290911 27 C 6.076450 9.139830 10.135275 8.679212 9.633282 28 C 6.763187 9.416273 10.028203 9.153518 10.115820 29 C 6.301512 8.671441 8.844647 8.415040 9.367822 30 C 4.985321 7.522831 7.623510 7.029873 7.981368 31 C 8.196583 10.677956 11.293140 10.584479 11.547016 32 H 7.360738 6.715625 5.270831 4.631869 3.697906 33 H 7.421084 7.325514 2.696398 4.968570 4.658926 34 H 2.934555 2.589256 4.474064 2.435480 2.752713 35 H 6.182612 2.680233 4.499071 6.012666 6.305201 36 H 3.745628 5.609936 3.081636 3.329122 4.064966 37 H 2.444944 6.542340 8.101241 5.261730 6.108451 38 H 4.421512 8.086578 9.411718 7.191780 8.107291 39 H 6.774278 9.915395 11.149550 9.470446 10.412136 40 H 7.129344 9.138062 8.995276 9.038471 9.973990 41 H 4.922622 7.085449 6.700714 6.587128 7.510988 42 H 5.271778 6.515689 2.262039 3.356731 3.555154 43 H 4.717549 6.958430 3.798977 2.586861 2.719522 6 7 8 9 10 6 N 0.000000 7 N 2.250785 0.000000 8 N 2.184875 1.350454 0.000000 9 N 8.184481 6.613059 6.142180 0.000000 10 N 15.683911 14.228560 13.668718 7.617451 0.000000 11 C 1.355293 1.320798 2.088502 7.812339 15.414319 12 C 1.322161 2.198686 1.341017 7.192909 14.598825 13 C 3.609389 2.432374 1.454971 4.900042 12.348203 14 C 4.489731 2.863878 2.438081 3.775565 11.377836 15 C 4.918928 3.690257 3.263997 3.602832 10.982905 16 C 5.561253 4.180889 4.194235 4.011068 11.116855 17 C 6.133194 5.112070 5.115819 4.808573 11.354326 18 C 6.374946 5.767633 5.471353 5.078016 11.221360 19 C 5.587505 5.239941 4.673589 5.040911 11.452939 20 C 4.692214 4.161353 3.463381 4.533768 11.498546 21 C 5.777445 4.321581 3.754033 2.410099 9.956050 22 C 7.087165 5.388189 5.042000 1.300470 8.874931 23 C 9.196469 7.250916 7.178047 2.308441 7.764881 24 C 9.303663 7.560667 7.249827 1.377920 6.862947 25 C 10.630795 8.973027 8.577218 2.459997 5.387955 26 C 11.808900 10.032817 9.740831 3.741465 4.831207 27 C 13.043590 11.334992 10.976846 4.880136 3.508739 28 C 13.215940 11.681128 11.180588 5.072832 2.595916 29 C 12.185033 10.795791 10.192854 4.226824 3.509226 30 C 10.857028 9.421453 8.851726 2.841105 4.832548 31 C 14.577413 13.089766 12.553337 6.477236 1.158051 32 H 2.151940 2.100797 3.129105 8.565369 16.169784 33 H 2.153122 3.226260 2.128765 7.336823 14.515709 34 H 5.900309 4.198769 4.476120 4.100184 11.196331 35 H 7.414494 6.851609 6.551642 5.487936 10.936739 36 H 6.017893 4.867776 4.027622 2.569702 9.722985 37 H 10.056668 8.029085 8.070599 3.351729 7.728513 38 H 11.849067 9.944643 9.786670 4.095925 5.634749 39 H 13.955211 12.174757 11.880702 5.845442 3.488320 40 H 12.505228 11.273447 10.571566 4.861224 3.489175 41 H 10.079074 8.794391 8.125436 2.468114 5.650738 42 H 3.932108 3.305239 2.070156 4.944252 12.131926 43 H 4.145231 2.798135 2.086586 5.124332 12.451839 11 12 13 14 15 11 C 0.000000 12 C 2.093222 0.000000 13 C 3.481878 2.537185 0.000000 14 C 4.059050 3.624742 1.516607 0.000000 15 C 4.630700 4.126478 2.681812 1.559930 0.000000 16 C 5.029034 5.063055 3.891339 2.586473 1.481787 17 C 5.725180 5.747526 4.981857 3.820328 2.454502 18 C 6.270878 5.863998 5.295136 4.364968 2.817769 19 C 5.711779 4.916143 4.480718 3.866309 2.422446 20 C 4.785273 3.857801 3.152902 2.665621 1.471959 21 C 5.472720 4.792176 2.596530 1.469900 1.577437 22 C 6.611453 6.177905 3.880974 2.616114 2.672153 23 C 8.507782 8.408307 6.082253 4.784148 4.870164 24 C 8.798209 8.380192 6.035455 4.829237 4.725155 25 C 10.197518 9.650320 7.314486 6.184634 5.967170 26 C 11.282803 10.871766 8.491500 7.328543 7.188215 27 C 12.575188 12.064298 9.697218 8.580555 8.366567 28 C 12.883015 12.167639 9.875931 8.846405 8.509440 29 C 11.955299 11.099274 8.893541 7.935215 7.517164 30 C 10.589969 9.794644 7.564867 6.564184 6.182926 31 C 14.282200 13.506656 11.238410 10.244545 9.871664 32 H 1.080341 3.137555 4.464111 4.873990 5.392502 33 H 3.152865 1.080364 2.872360 4.074198 4.450128 34 H 5.139306 5.502987 4.171129 2.766605 2.224314 35 H 7.334165 6.911881 6.325749 5.357081 3.799947 36 H 5.940606 4.881674 2.758288 2.181712 2.211002 37 H 9.281158 9.331726 7.024642 5.723470 5.842896 38 H 11.210676 10.985249 8.587479 7.380045 7.360283 39 H 13.428525 13.004221 10.611634 9.474474 9.306765 40 H 12.385074 11.380605 9.281740 8.419560 7.918930 41 H 9.913402 8.983603 6.855024 5.940809 5.475195 42 H 4.145171 2.665787 1.087070 2.177559 2.910745 43 H 3.902219 3.164775 1.093252 2.117353 3.551888 16 17 18 19 20 16 C 0.000000 17 C 1.346582 0.000000 18 C 2.416219 1.453370 0.000000 19 C 2.757974 2.368717 1.345823 0.000000 20 C 2.442382 2.733979 2.358731 1.332531 0.000000 21 C 2.635668 3.733549 4.060629 3.635384 2.650319 22 C 3.088301 4.136373 4.656372 4.587929 3.875093 23 C 4.715558 5.573108 6.316710 6.621001 6.135172 24 C 4.822939 5.567513 6.003395 6.184464 5.771857 25 C 6.079885 6.649711 6.897626 7.102926 6.839213 26 C 7.156517 7.714373 8.076408 8.391365 8.146252 27 C 8.363190 8.817456 9.046734 9.362392 9.209503 28 C 8.637296 8.992440 8.995769 9.220953 9.154000 29 C 7.780777 8.109475 7.964680 8.075303 8.022424 30 C 6.468233 6.896462 6.847445 6.932596 6.781514 31 C 10.003361 10.286668 10.206821 10.436366 10.437873 32 H 5.546844 6.162412 6.834249 6.431845 5.618255 33 H 5.560609 6.166114 6.040769 4.923324 3.910112 34 H 1.082989 2.110147 3.400791 3.840701 3.432600 35 H 3.303877 2.190663 1.088574 2.162548 3.331443 36 H 3.477895 4.389479 4.378856 3.703557 2.727654 37 H 5.536276 6.336377 7.169574 7.580683 7.139482 38 H 7.210978 7.843457 8.388582 8.767510 8.458526 39 H 9.227868 9.683451 9.984982 10.358598 10.206039 40 H 8.275416 8.515612 8.189367 8.217242 8.241179 41 H 5.915811 6.318634 6.118188 6.067149 5.917662 42 H 4.315594 5.255306 5.273385 4.258055 2.957068 43 H 4.670727 5.865469 6.283096 5.523161 4.196429 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889744 2.424303 0.000000 24 C 3.613779 2.216851 1.368179 0.000000 25 C 4.865978 3.587757 2.539337 1.475122 0.000000 26 C 6.098829 4.721912 3.020875 2.506911 1.401399 27 C 7.284311 5.974215 4.404184 3.778149 2.421990 28 C 7.451179 6.306106 5.206301 4.267050 2.792040 29 C 6.490709 5.519021 4.953825 3.764982 2.422171 30 C 5.129055 4.132949 3.773014 2.485986 1.400869 31 C 8.832094 7.726714 6.619911 5.704902 4.229905 32 H 6.297741 7.325682 9.052115 9.463666 10.892582 33 H 5.008164 6.459735 8.794159 8.604057 9.778481 34 H 2.959497 3.055904 4.258910 4.668601 6.013389 35 H 4.877262 5.279887 6.694477 6.294397 7.003380 36 H 1.085446 2.132474 4.487679 3.914046 4.948381 37 H 4.931978 3.483308 1.080139 2.212596 2.944369 38 H 6.293650 4.840397 2.720698 2.734422 2.162613 39 H 8.228724 6.868559 5.065846 4.653866 3.406206 40 H 6.953357 6.157236 5.897090 4.635086 3.406612 41 H 4.473907 3.735785 4.040812 2.677350 2.147459 42 H 2.750943 4.143254 6.477151 6.200436 7.346822 43 H 3.086810 4.116617 6.092956 6.138910 7.417035 26 27 28 29 30 26 C 0.000000 27 C 1.385643 0.000000 28 C 2.407511 1.400276 0.000000 29 C 2.790825 2.428426 1.399111 0.000000 30 C 2.416347 2.791095 2.407630 1.386749 0.000000 31 C 3.721434 2.455409 1.437865 2.455376 3.722353 32 H 11.916489 13.236151 13.616214 12.741686 11.366367 33 H 11.056787 12.180048 12.165297 11.024656 9.775458 34 H 6.943466 8.221321 8.668136 7.955543 6.626577 35 H 8.130043 8.983980 8.852405 7.840027 6.849892 36 H 6.266889 7.332329 7.316436 6.232275 4.941482 37 H 2.910121 4.243987 5.280746 5.310817 4.313179 38 H 1.084494 2.133160 3.385751 3.875231 3.404292 39 H 2.148920 1.084053 2.156974 3.409155 3.875121 40 H 3.875031 3.409312 2.155760 1.084229 2.150225 41 H 3.394758 3.874421 3.393482 2.147266 1.083388 42 H 8.605323 9.721618 9.747635 8.664775 7.396411 43 H 8.506781 9.724448 9.979647 9.077612 7.762433 31 32 33 34 35 31 C 0.000000 32 H 15.028805 0.000000 33 H 13.455998 4.169099 0.000000 34 H 10.064187 5.527704 6.135246 0.000000 35 H 9.977183 7.865006 7.032031 4.186065 0.000000 36 H 8.635841 6.863447 4.861996 3.970516 5.125175 37 H 6.622659 9.747052 9.771688 4.951836 7.488989 38 H 4.586463 11.771498 11.266936 6.837315 8.505760 39 H 2.674124 14.050264 13.158101 9.005130 9.905083 40 H 2.674106 13.215686 11.209385 8.571036 7.999044 41 H 4.599773 10.737365 8.894799 6.226418 6.159413 42 H 11.056490 5.194291 2.568508 4.799581 6.245999 43 H 11.342160 4.810362 3.512007 4.756248 7.298569 36 37 38 39 40 36 H 0.000000 37 H 5.560709 0.000000 38 H 6.615175 2.247932 0.000000 39 H 8.330831 4.695594 2.459899 0.000000 40 H 6.555546 6.332974 4.959406 4.302177 0.000000 41 H 4.140481 4.787618 4.296573 4.958462 2.482402 42 H 2.485363 7.483750 8.831912 10.687715 8.934041 43 H 3.240699 6.970785 8.531909 10.590738 9.520402 41 42 43 41 H 0.000000 42 H 6.582843 0.000000 43 H 7.139906 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277385 0.0637791 0.0618674 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3045416489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.001342 -0.000391 0.000201 Rot= 1.000000 0.000005 0.000008 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 920 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1872 5. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371118 A.U. after 8 cycles NFock= 8 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 0.000004196 0.000007975 -0.000015052 2 9 -0.000108378 -0.000063330 -0.000011142 3 9 -0.000071206 -0.000002461 0.000026564 4 8 -0.000001773 0.000110021 0.000021972 5 1 0.000023271 -0.000030411 -0.000024062 6 7 0.000000557 -0.000000005 -0.000123943 7 7 0.000009670 0.000016835 0.000080984 8 7 0.000028065 -0.000095025 -0.000094641 9 7 -0.000036135 -0.000020853 0.000047460 10 7 0.000003721 -0.000008938 -0.000049534 11 6 0.000033609 0.000086554 0.000064802 12 6 -0.000061932 -0.000044560 0.000117281 13 6 -0.000132690 0.000023263 0.000011982 14 6 0.000146933 -0.000129377 -0.000057051 15 6 -0.000102477 0.000101518 0.000083996 16 6 -0.000038168 -0.000032254 -0.000020053 17 6 0.000193656 0.000130196 0.000038902 18 6 -0.000049351 -0.000093209 -0.000031960 19 6 -0.000016912 0.000071108 0.000010475 20 6 0.000106617 -0.000024682 -0.000032687 21 6 -0.000055025 -0.000023865 -0.000000284 22 6 -0.000003873 -0.000078277 0.000005162 23 6 0.000022617 0.000060432 0.000006021 24 6 0.000029301 0.000036655 -0.000027558 25 6 0.000013755 0.000060663 0.000019062 26 6 0.000025314 0.000036257 -0.000051969 27 6 0.000009568 0.000074018 0.000027234 28 6 0.000006684 -0.000043839 -0.000073073 29 6 -0.000037266 -0.000007042 0.000082320 30 6 -0.000008003 -0.000145724 -0.000062776 31 6 -0.000012643 0.000020538 0.000126341 32 1 0.000006080 0.000011558 -0.000017709 33 1 0.000008301 0.000013843 -0.000017700 34 1 -0.000012055 -0.000001023 -0.000008121 35 1 0.000023407 0.000021341 -0.000000733 36 1 0.000005312 0.000030212 -0.000008928 37 1 0.000002990 -0.000022632 -0.000022124 38 1 -0.000003556 -0.000015634 -0.000004275 39 1 -0.000000871 0.000000211 0.000003518 40 1 -0.000000885 -0.000008458 0.000002237 41 1 0.000009563 0.000009174 -0.000015330 42 1 0.000004236 0.000000712 -0.000006577 43 1 0.000035776 -0.000031484 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193656 RMS 0.000055034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123312 RMS 0.000026647 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.23D-07 DEPred=-7.14D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.20D-02 DXMaxT set to 3.30D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00505 0.01047 0.01099 0.01128 Eigenvalues --- 0.01443 0.01495 0.01671 0.01690 0.01785 Eigenvalues --- 0.01794 0.01824 0.01868 0.01914 0.02046 Eigenvalues --- 0.02091 0.02104 0.02118 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02327 0.02377 0.02393 0.02462 0.02516 Eigenvalues --- 0.02521 0.02553 0.02708 0.02920 0.03232 Eigenvalues --- 0.03500 0.04707 0.05722 0.05799 0.06753 Eigenvalues --- 0.08158 0.09151 0.09176 0.11316 0.12772 Eigenvalues --- 0.13679 0.15533 0.15805 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16035 0.16180 Eigenvalues --- 0.16419 0.17747 0.18025 0.20383 0.20977 Eigenvalues --- 0.21974 0.22461 0.22951 0.23250 0.23329 Eigenvalues --- 0.23832 0.23994 0.24358 0.24522 0.24668 Eigenvalues --- 0.24997 0.25071 0.25213 0.25963 0.26672 Eigenvalues --- 0.29500 0.30154 0.30668 0.31485 0.32139 Eigenvalues --- 0.33268 0.33410 0.34268 0.34577 0.34973 Eigenvalues --- 0.35061 0.35140 0.35231 0.35302 0.35411 Eigenvalues --- 0.35435 0.35457 0.35530 0.35609 0.35709 Eigenvalues --- 0.35925 0.35956 0.36447 0.40081 0.41893 Eigenvalues --- 0.42491 0.43071 0.43702 0.45730 0.46440 Eigenvalues --- 0.46936 0.47656 0.48196 0.48918 0.49482 Eigenvalues --- 0.50500 0.51449 0.52133 0.52971 0.54448 Eigenvalues --- 0.55015 0.56772 0.58457 0.60270 0.61701 Eigenvalues --- 0.62916 0.64985 1.30599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.85577926D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33174 0.52025 -0.91733 -0.10868 0.06443 RFO-DIIS coefs: 0.22006 -0.01447 -0.03424 -0.05668 -0.00508 Iteration 1 RMS(Cart)= 0.00177459 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29544 -0.00004 0.00013 -0.00020 -0.00007 3.29537 R2 3.23914 0.00001 -0.00009 0.00007 -0.00002 3.23912 R3 2.53528 0.00012 0.00014 0.00010 0.00024 2.53553 R4 2.54994 -0.00008 -0.00012 -0.00001 -0.00014 2.54981 R5 1.84795 0.00003 -0.00035 0.00024 -0.00011 1.84785 R6 2.60673 -0.00008 0.00005 -0.00018 -0.00013 2.60659 R7 2.56113 -0.00003 0.00018 -0.00011 0.00006 2.56119 R8 2.49852 0.00003 0.00020 -0.00007 0.00013 2.49866 R9 2.55199 -0.00009 -0.00017 -0.00001 -0.00018 2.55181 R10 2.49595 0.00003 -0.00005 0.00005 0.00001 2.49595 R11 2.53416 -0.00004 -0.00017 0.00003 -0.00013 2.53402 R12 2.74950 -0.00001 0.00005 -0.00005 -0.00000 2.74950 R13 2.45753 0.00001 0.00005 -0.00003 0.00002 2.45755 R14 2.60389 -0.00008 -0.00007 -0.00000 -0.00008 2.60382 R15 2.18840 -0.00005 0.00005 -0.00006 -0.00001 2.18839 R16 2.04155 0.00000 -0.00002 0.00002 -0.00000 2.04155 R17 2.04159 0.00001 -0.00001 0.00002 0.00001 2.04160 R18 2.86597 -0.00007 -0.00010 -0.00008 -0.00018 2.86579 R19 2.05426 0.00000 -0.00006 0.00001 -0.00005 2.05422 R20 2.06595 0.00004 0.00001 0.00007 0.00008 2.06602 R21 2.94784 0.00008 0.00062 0.00019 0.00082 2.94866 R22 2.77771 0.00003 -0.00007 0.00001 -0.00006 2.77764 R23 2.80017 0.00000 -0.00026 0.00003 -0.00023 2.79994 R24 2.78160 0.00002 0.00001 -0.00002 -0.00001 2.78159 R25 2.98092 0.00000 -0.00029 0.00002 -0.00027 2.98066 R26 2.54467 -0.00003 -0.00003 0.00002 -0.00001 2.54466 R27 2.04655 0.00000 0.00000 0.00001 0.00001 2.04656 R28 2.74647 -0.00005 -0.00012 -0.00018 -0.00030 2.74617 R29 2.54324 0.00001 0.00019 0.00002 0.00021 2.54344 R30 2.05711 -0.00001 -0.00004 0.00003 -0.00001 2.05710 R31 2.51812 0.00004 0.00007 0.00009 0.00016 2.51828 R32 2.79262 -0.00001 0.00003 -0.00002 0.00001 2.79263 R33 2.05119 0.00002 0.00001 0.00003 0.00005 2.05124 R34 2.58548 -0.00000 0.00002 -0.00003 -0.00002 2.58547 R35 2.04117 0.00000 -0.00005 0.00006 0.00001 2.04117 R36 2.78758 0.00000 0.00002 -0.00001 0.00001 2.78759 R37 2.64826 -0.00003 0.00000 -0.00004 -0.00004 2.64822 R38 2.64726 -0.00010 -0.00015 -0.00002 -0.00017 2.64708 R39 2.61848 0.00005 0.00017 -0.00008 0.00010 2.61858 R40 2.04940 0.00001 -0.00007 0.00007 0.00001 2.04941 R41 2.64614 -0.00006 -0.00012 0.00001 -0.00011 2.64603 R42 2.04856 0.00000 -0.00006 0.00004 -0.00002 2.04855 R43 2.64394 -0.00004 -0.00002 -0.00004 -0.00006 2.64387 R44 2.71717 0.00008 0.00005 0.00009 0.00014 2.71731 R45 2.62058 0.00008 0.00015 -0.00001 0.00014 2.62072 R46 2.04890 -0.00001 -0.00008 0.00004 -0.00003 2.04886 R47 2.04731 0.00002 0.00001 0.00002 0.00004 2.04734 A1 1.55375 -0.00004 -0.00022 0.00016 -0.00006 1.55369 A2 1.86982 0.00003 0.00017 0.00001 0.00018 1.86999 A3 1.79496 -0.00008 -0.00038 0.00006 -0.00032 1.79464 A4 1.79514 -0.00004 -0.00007 -0.00015 -0.00022 1.79492 A5 1.91205 0.00003 0.00004 0.00013 0.00017 1.91223 A6 2.09760 0.00002 -0.00001 -0.00000 -0.00002 2.09759 A7 2.27352 -0.00006 -0.00003 -0.00013 -0.00016 2.27336 A8 1.94936 0.00001 -0.00010 0.00011 0.00001 1.94936 A9 1.99842 0.00006 0.00021 0.00007 0.00028 1.99870 A10 2.15984 -0.00005 -0.00014 -0.00011 -0.00024 2.15959 A11 2.12493 -0.00001 -0.00007 0.00003 -0.00004 2.12489 A12 1.92419 0.00003 0.00019 -0.00011 0.00008 1.92427 A13 2.21716 -0.00004 0.00002 -0.00013 -0.00011 2.21706 A14 2.14182 0.00001 -0.00021 0.00024 0.00003 2.14185 A15 1.92415 0.00002 0.00008 -0.00003 0.00005 1.92421 A16 1.88807 -0.00001 0.00012 -0.00015 -0.00003 1.88804 A17 1.90439 -0.00002 -0.00013 0.00002 -0.00011 1.90428 A18 1.96288 -0.00001 0.00007 0.00004 0.00012 1.96299 A19 1.87330 0.00001 -0.00012 0.00012 0.00000 1.87330 A20 1.91050 0.00000 -0.00004 0.00000 -0.00004 1.91046 A21 1.97959 -0.00001 -0.00015 0.00007 -0.00008 1.97951 A22 2.00616 0.00001 0.00004 -0.00020 -0.00017 2.00599 A23 2.00193 0.00001 -0.00008 0.00005 -0.00002 2.00190 A24 2.11720 0.00000 0.00016 0.00004 0.00020 2.11740 A25 2.10792 0.00001 0.00027 0.00003 0.00030 2.10822 A26 2.03283 0.00001 -0.00028 -0.00018 -0.00046 2.03236 A27 2.14788 -0.00001 -0.00045 0.00008 -0.00038 2.14751 A28 1.94705 -0.00000 0.00011 0.00007 0.00018 1.94724 A29 2.07605 0.00001 0.00047 -0.00001 0.00046 2.07651 A30 2.10620 -0.00000 0.00013 0.00001 0.00014 2.10634 A31 2.10027 -0.00002 0.00015 -0.00010 0.00004 2.10030 A32 2.08516 0.00002 -0.00002 0.00010 0.00009 2.08524 A33 2.09766 -0.00000 -0.00012 -0.00000 -0.00012 2.09754 A34 2.11018 -0.00006 -0.00028 -0.00004 -0.00032 2.10987 A35 2.07425 0.00001 0.00023 -0.00008 0.00014 2.07439 A36 2.08131 0.00005 -0.00004 0.00016 0.00012 2.08142 A37 2.01675 0.00001 0.00016 0.00012 0.00028 2.01703 A38 2.06530 0.00003 0.00002 0.00005 0.00007 2.06537 A39 2.18156 -0.00003 -0.00024 -0.00013 -0.00036 2.18120 A40 2.15451 -0.00003 -0.00035 -0.00005 -0.00040 2.15411 A41 2.06098 0.00001 -0.00024 0.00007 -0.00017 2.06081 A42 2.12952 -0.00002 -0.00010 -0.00007 -0.00018 2.12935 A43 2.08398 0.00001 0.00044 -0.00000 0.00044 2.08442 A44 2.18383 0.00001 0.00011 0.00003 0.00015 2.18398 A45 2.03235 -0.00002 -0.00020 -0.00006 -0.00026 2.03209 A46 2.12870 0.00001 0.00007 -0.00002 0.00005 2.12875 A47 1.93570 -0.00002 -0.00034 -0.00001 -0.00034 1.93535 A48 1.94926 0.00000 0.00006 0.00000 0.00006 1.94933 A49 1.99282 0.00002 0.00017 -0.00013 0.00004 1.99286 A50 2.19239 0.00003 -0.00005 0.00010 0.00005 2.19244 A51 2.09790 -0.00005 -0.00011 0.00003 -0.00009 2.09781 A52 1.93192 0.00003 0.00023 -0.00016 0.00008 1.93200 A53 2.10112 -0.00004 -0.00025 0.00002 -0.00023 2.10090 A54 2.25013 0.00002 0.00002 0.00014 0.00015 2.25028 A55 1.99687 -0.00002 -0.00008 0.00002 -0.00006 1.99680 A56 2.07865 -0.00001 -0.00002 -0.00000 -0.00002 2.07863 A57 2.20764 0.00003 0.00010 -0.00002 0.00008 2.20773 A58 2.11617 0.00003 0.00006 -0.00000 0.00006 2.11622 A59 2.08750 -0.00001 0.00000 -0.00001 -0.00001 2.08749 A60 2.07952 -0.00002 -0.00006 0.00001 -0.00005 2.07947 A61 2.10641 0.00001 0.00003 -0.00001 0.00002 2.10643 A62 2.10088 -0.00001 0.00006 -0.00002 0.00004 2.10092 A63 2.07587 -0.00001 -0.00009 0.00003 -0.00006 2.07580 A64 2.08699 0.00001 -0.00005 0.00005 0.00001 2.08699 A65 2.10232 -0.00000 -0.00003 -0.00001 -0.00005 2.10227 A66 2.09387 -0.00001 0.00008 -0.00004 0.00004 2.09391 A67 2.10025 -0.00003 0.00006 -0.00007 -0.00001 2.10024 A68 2.09078 0.00002 -0.00003 0.00006 0.00003 2.09082 A69 2.09215 0.00001 -0.00004 0.00001 -0.00003 2.09212 A70 2.08723 0.00001 -0.00009 0.00005 -0.00004 2.08720 A71 2.09336 -0.00001 0.00009 -0.00003 0.00006 2.09342 A72 2.10259 -0.00000 -0.00000 -0.00002 -0.00003 2.10256 A73 2.10595 0.00001 0.00010 -0.00003 0.00006 2.10602 A74 2.07839 -0.00001 0.00001 0.00003 0.00004 2.07843 A75 2.09884 -0.00000 -0.00010 0.00000 -0.00010 2.09874 A76 3.14140 0.00002 0.00070 -0.00034 0.00036 3.14176 A77 3.14191 -0.00003 -0.00018 -0.00022 -0.00040 3.14151 D1 0.00865 -0.00000 -0.00012 0.00010 -0.00001 0.00864 D2 3.13715 0.00000 0.00013 -0.00003 0.00010 3.13725 D3 -0.00979 -0.00000 0.00014 -0.00013 0.00001 -0.00978 D4 3.12758 0.00000 0.00005 0.00011 0.00015 3.12773 D5 -0.90088 0.00002 0.00020 0.00037 0.00057 -0.90032 D6 1.64194 0.00003 0.00033 0.00024 0.00057 1.64251 D7 2.86214 0.00001 0.00003 0.00015 0.00018 2.86233 D8 -0.00663 -0.00000 0.00001 -0.00015 -0.00014 -0.00676 D9 3.13456 0.00000 -0.00007 0.00005 -0.00002 3.13454 D10 0.00528 0.00000 0.00002 0.00014 0.00016 0.00544 D11 -3.13138 0.00001 -0.00021 0.00027 0.00006 -3.13132 D12 -0.00149 -0.00000 0.00005 -0.00000 0.00004 -0.00145 D13 3.13557 -0.00001 -0.00007 -0.00054 -0.00061 3.13496 D14 0.00512 0.00000 -0.00003 0.00010 0.00006 0.00519 D15 -3.13607 -0.00000 0.00005 -0.00010 -0.00006 -3.13613 D16 -0.00255 0.00000 -0.00004 -0.00009 -0.00013 -0.00268 D17 3.13436 -0.00000 0.00017 -0.00022 -0.00004 3.13432 D18 -3.13902 0.00001 0.00008 0.00052 0.00061 -3.13841 D19 -0.00210 0.00001 0.00030 0.00039 0.00069 -0.00141 D20 -0.82484 -0.00001 -0.00080 0.00015 -0.00065 -0.82549 D21 -2.97774 -0.00000 -0.00103 0.00022 -0.00081 -2.97855 D22 1.22832 0.00001 -0.00097 0.00029 -0.00068 1.22764 D23 2.31117 -0.00002 -0.00094 -0.00052 -0.00145 2.30972 D24 0.15827 -0.00002 -0.00116 -0.00045 -0.00161 0.15666 D25 -1.91886 -0.00000 -0.00111 -0.00037 -0.00148 -1.92034 D26 -0.00491 0.00000 0.00006 -0.00004 0.00002 -0.00490 D27 -3.13419 -0.00000 -0.00017 0.00008 -0.00009 -3.13428 D28 -0.00297 -0.00000 0.00005 -0.00006 -0.00001 -0.00298 D29 -3.13764 -0.00000 0.00008 -0.00009 -0.00001 -3.13765 D30 1.20768 0.00001 0.00079 -0.00011 0.00068 1.20836 D31 -1.29273 -0.00001 0.00071 0.00012 0.00082 -1.29191 D32 -2.59708 0.00002 0.00081 0.00014 0.00095 -2.59613 D33 -2.96680 -0.00000 0.00105 -0.00030 0.00076 -2.96605 D34 0.81597 -0.00001 0.00097 -0.00007 0.00090 0.81687 D35 -0.48838 0.00001 0.00108 -0.00005 0.00103 -0.48735 D36 -0.86458 0.00000 0.00096 -0.00018 0.00078 -0.86380 D37 2.91819 -0.00001 0.00088 0.00004 0.00093 2.91911 D38 1.61384 0.00002 0.00099 0.00006 0.00105 1.61489 D39 -0.03906 -0.00001 -0.00091 0.00006 -0.00085 -0.03991 D40 -2.56085 -0.00000 0.00017 0.00009 0.00026 -2.56058 D41 2.45237 -0.00000 -0.00089 -0.00008 -0.00097 2.45140 D42 -0.06942 0.00001 0.00020 -0.00005 0.00015 -0.06927 D43 0.07330 0.00002 0.00025 0.00027 0.00052 0.07381 D44 2.66856 0.00001 0.00019 0.00022 0.00041 2.66897 D45 -2.39727 0.00001 0.00024 0.00002 0.00026 -2.39701 D46 0.19799 0.00000 0.00018 -0.00003 0.00015 0.19814 D47 -2.87411 0.00001 0.00226 0.00012 0.00238 -2.87173 D48 0.28273 0.00001 0.00182 0.00020 0.00202 0.28475 D49 -0.28338 -0.00000 0.00112 0.00011 0.00122 -0.28215 D50 2.87346 -0.00001 0.00068 0.00019 0.00087 2.87433 D51 2.29477 0.00001 0.00233 0.00023 0.00256 2.29733 D52 -0.83158 0.00000 0.00189 0.00031 0.00220 -0.82938 D53 0.06767 -0.00000 -0.00325 -0.00007 -0.00332 0.06434 D54 3.07080 -0.00001 -0.00256 -0.00010 -0.00266 3.06815 D55 -2.48065 0.00000 -0.00210 0.00004 -0.00207 -2.48271 D56 0.52249 -0.00000 -0.00141 0.00000 -0.00140 0.52109 D57 1.23544 -0.00001 -0.00346 -0.00008 -0.00355 1.23190 D58 -2.04460 -0.00002 -0.00277 -0.00011 -0.00288 -2.04748 D59 -0.20452 -0.00002 -0.00092 -0.00032 -0.00123 -0.20575 D60 -2.55720 -0.00000 -0.00068 -0.00029 -0.00096 -2.55816 D61 2.32133 -0.00000 0.00042 -0.00016 0.00025 2.32159 D62 -0.03135 0.00001 0.00066 -0.00013 0.00052 -0.03082 D63 3.13408 0.00001 -0.00001 -0.00012 -0.00013 3.13395 D64 -0.20942 0.00000 -0.00055 0.00013 -0.00043 -0.20984 D65 -0.02287 0.00001 0.00043 -0.00020 0.00023 -0.02264 D66 2.91682 0.00001 -0.00011 0.00005 -0.00007 2.91675 D67 -2.83226 -0.00001 -0.00028 -0.00025 -0.00054 -2.83280 D68 0.50990 -0.00000 0.00003 -0.00044 -0.00041 0.50949 D69 0.50706 -0.00000 0.00030 -0.00050 -0.00020 0.50687 D70 -2.43396 0.00001 0.00062 -0.00069 -0.00007 -2.43403 D71 -0.27124 0.00001 -0.00068 0.00067 -0.00001 -0.27125 D72 2.65462 0.00001 -0.00098 0.00090 -0.00008 2.65454 D73 2.74450 -0.00000 0.00200 -0.00043 0.00157 2.74606 D74 -0.25300 -0.00000 0.00128 -0.00041 0.00087 -0.25213 D75 -0.11642 -0.00002 0.00043 -0.00025 0.00018 -0.11623 D76 3.01136 -0.00002 0.00068 -0.00039 0.00030 3.01166 D77 1.20216 0.00002 0.00096 -0.00015 0.00081 1.20297 D78 -1.95325 0.00002 0.00121 -0.00029 0.00092 -1.95233 D79 -2.73370 -0.00001 0.00056 -0.00019 0.00037 -2.73332 D80 0.39408 -0.00000 0.00082 -0.00033 0.00049 0.39457 D81 0.00942 0.00000 -0.00014 0.00014 0.00000 0.00942 D82 -3.13969 -0.00000 -0.00017 0.00017 -0.00000 -3.13969 D83 -3.12749 -0.00000 -0.00003 -0.00012 -0.00016 -3.12765 D84 0.00659 -0.00000 -0.00007 -0.00009 -0.00016 0.00643 D85 -3.02098 -0.00001 -0.00079 -0.00041 -0.00120 -3.02218 D86 0.12151 -0.00001 -0.00085 -0.00032 -0.00117 0.12034 D87 0.12845 -0.00001 -0.00075 -0.00044 -0.00120 0.12725 D88 -3.01225 -0.00001 -0.00081 -0.00036 -0.00117 -3.01342 D89 -3.13360 -0.00000 -0.00007 0.00003 -0.00004 -3.13364 D90 0.01647 -0.00000 -0.00009 -0.00001 -0.00010 0.01636 D91 0.00710 -0.00000 -0.00001 -0.00006 -0.00007 0.00703 D92 -3.12602 -0.00000 -0.00003 -0.00010 -0.00013 -3.12615 D93 3.13514 0.00000 0.00006 -0.00003 0.00003 3.13517 D94 -0.00511 0.00000 0.00008 -0.00005 0.00003 -0.00508 D95 -0.00557 0.00000 0.00000 0.00005 0.00005 -0.00552 D96 3.13736 0.00000 0.00003 0.00003 0.00006 3.13742 D97 -0.00366 0.00000 -0.00001 0.00004 0.00003 -0.00363 D98 -3.14108 0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D99 3.12958 -0.00000 0.00001 0.00008 0.00009 3.12967 D100 -0.00784 0.00000 0.00002 0.00003 0.00005 -0.00778 D101 -0.00137 0.00000 0.00004 -0.00002 0.00002 -0.00135 D102 -3.14068 0.00000 0.00002 -0.00003 -0.00001 -3.14069 D103 3.13606 0.00000 0.00003 0.00003 0.00006 3.13612 D104 -0.00324 0.00000 0.00001 0.00002 0.00003 -0.00322 D105 0.00288 -0.00000 -0.00004 0.00001 -0.00004 0.00284 D106 -3.14006 -0.00000 0.00001 -0.00001 -0.00001 -3.14007 D107 -3.14101 -0.00000 -0.00003 0.00002 -0.00001 -3.14101 D108 -0.00076 -0.00000 0.00002 -0.00000 0.00002 -0.00074 D109 0.00064 0.00000 0.00002 -0.00002 -0.00000 0.00064 D110 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13960 -0.00000 -0.00003 -0.00000 -0.00003 -3.13963 D112 0.00064 -0.00000 -0.00005 0.00001 -0.00003 0.00060 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.010554 0.000006 NO RMS Displacement 0.001775 0.000004 NO Predicted change in Energy=-4.009098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629728 5.306224 7.290917 2 9 0 -1.110057 7.938549 3.837958 3 9 0 3.896772 9.617153 3.883643 4 8 0 3.107201 5.623833 4.901909 5 1 0 3.248175 5.387758 3.963526 6 7 0 5.266025 7.450610 0.953386 7 7 0 4.345272 6.051838 2.457630 8 7 0 4.952041 7.082764 3.084122 9 7 0 2.052195 7.542324 8.479023 10 7 0 -0.386625 9.408385 15.450029 11 6 0 4.557036 6.318249 1.181426 12 6 0 5.492558 7.905877 2.173923 13 6 0 4.937987 7.166517 4.536612 14 6 0 3.536357 6.924820 5.062746 15 6 0 2.420795 8.007184 4.925862 16 6 0 1.063167 7.516902 4.591501 17 6 0 0.120253 8.371995 4.152180 18 6 0 0.354377 9.802393 4.256890 19 6 0 1.643572 10.185393 4.203792 20 6 0 2.665902 9.345984 4.365344 21 6 0 3.072783 7.576496 6.296002 22 6 0 2.289524 6.918822 7.362703 23 6 0 0.994252 5.527762 8.867343 24 6 0 1.318004 6.766557 9.349485 25 6 0 0.951509 7.318270 10.667550 26 6 0 0.330756 6.524020 11.641045 27 6 0 -0.017011 7.056781 12.872051 28 6 0 0.259388 8.401842 13.145973 29 6 0 0.884060 9.204682 12.185426 30 6 0 1.226000 8.661218 10.956198 31 6 0 -0.098445 8.959269 14.422258 32 1 0 4.186929 5.673931 0.397200 33 1 0 6.025557 8.805948 2.444078 34 1 0 0.830116 6.466672 4.716331 35 1 0 -0.474384 10.440978 4.557464 36 1 0 3.702592 8.367663 6.690518 37 1 0 0.422334 4.743291 9.340864 38 1 0 0.121982 5.478197 11.444052 39 1 0 -0.496636 6.438737 13.622473 40 1 0 1.096381 10.245028 12.404773 41 1 0 1.709468 9.273339 10.204306 42 1 0 5.327546 8.139839 4.823939 43 1 0 5.579566 6.381907 4.946551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134051 0.000000 3 F 5.944166 5.280922 0.000000 4 O 2.826864 4.926984 4.196056 0.000000 5 H 3.701020 5.051385 4.279584 0.977839 0.000000 6 N 7.614811 7.015216 3.892964 4.856796 4.169894 7 N 5.593816 5.935115 3.866022 2.773176 1.977965 8 N 5.647210 6.168441 2.859362 2.972585 2.559210 9 N 2.567142 5.629948 5.368882 4.193970 5.144146 10 N 9.352247 11.727062 12.335817 11.738505 12.701062 11 C 6.849760 6.465174 4.315170 4.052928 3.212322 12 C 6.918329 6.809156 2.897954 4.282470 3.818489 13 C 4.689506 6.137017 2.741553 2.421795 2.519499 14 C 3.349602 4.910897 2.961223 1.379351 1.911516 15 C 3.676201 3.695289 2.420068 2.480341 2.910678 16 C 3.534818 2.338486 3.597420 2.803237 3.114782 17 C 4.639950 1.341743 3.985552 4.127511 4.327257 18 C 5.572018 2.407070 3.566818 5.045241 5.286695 19 C 5.773805 3.572760 2.345699 4.841220 5.064562 20 C 5.094340 4.064096 1.349299 3.786430 4.020952 21 C 2.868170 4.865101 3.265381 2.399495 3.203402 22 C 1.743834 5.002082 4.687014 2.898465 3.849360 23 C 1.714068 5.961101 7.070008 4.494269 5.398814 24 C 2.543118 6.135632 6.682168 4.928284 5.885168 25 C 3.988729 7.160874 7.744729 6.384414 7.344759 26 C 4.700423 8.060087 9.080817 7.344042 8.291365 27 C 6.076616 9.142598 10.132358 8.679701 9.633738 28 C 6.763311 9.419616 10.024885 9.153795 10.116071 29 C 6.301605 8.675242 8.841164 8.415133 9.367903 30 C 4.985306 7.526537 7.620228 7.029868 7.981366 31 C 8.196789 10.681415 11.289684 10.584817 11.547322 32 H 7.361917 6.710094 5.271477 4.632572 3.698896 33 H 7.420460 7.322040 2.694833 4.968258 4.659034 34 H 2.935049 2.588867 4.474738 2.435146 2.752777 35 H 6.185851 2.680284 4.498859 6.012594 6.304383 36 H 3.745618 5.610956 3.078552 3.328996 4.064827 37 H 2.444786 6.545217 8.099846 5.261957 6.108722 38 H 4.421697 8.088505 9.409558 7.192522 8.107992 39 H 6.774408 9.917785 11.146711 9.471005 10.412657 40 H 7.129360 9.142130 8.991445 9.038352 9.973863 41 H 4.922622 7.089554 6.697261 6.586955 7.510840 42 H 5.271548 6.515781 2.261355 3.356530 3.555003 43 H 4.717453 6.957238 3.798471 2.586359 2.718465 6 7 8 9 10 6 N 0.000000 7 N 2.251022 0.000000 8 N 2.184933 1.350358 0.000000 9 N 8.183662 6.613389 6.142089 0.000000 10 N 15.682411 14.228833 13.668414 7.617412 0.000000 11 C 1.355326 1.320801 2.088244 7.812011 15.413688 12 C 1.322232 2.198684 1.340946 7.191839 14.597168 13 C 3.609408 2.432280 1.454970 4.900166 12.348285 14 C 4.489438 2.864100 2.438044 3.775579 11.377765 15 C 4.917894 3.690415 3.264011 3.602348 10.981942 16 C 5.559163 4.179955 4.193329 4.011440 11.116980 17 C 6.128638 5.109345 5.113613 4.810646 11.356603 18 C 6.369326 5.764655 5.469030 5.081034 11.224558 19 C 5.582682 5.237799 4.671823 5.042855 11.454401 20 C 4.689834 4.160655 3.462676 4.533451 11.497481 21 C 5.776652 4.321679 3.753872 2.410051 9.955879 22 C 7.086727 5.388645 5.042036 1.300481 8.874939 23 C 9.196527 7.251787 7.178284 2.308354 7.765167 24 C 9.303187 7.561272 7.249895 1.377881 6.863065 25 C 10.630030 8.973531 8.577184 2.459951 5.388070 26 C 11.808536 10.033664 9.741119 3.741481 4.831413 27 C 13.043011 11.335765 10.977053 4.880170 3.508935 28 C 13.214781 11.681509 11.180421 5.072805 2.595985 29 C 12.183477 10.795852 10.192387 4.226748 3.509098 30 C 10.855580 9.421485 8.851241 2.840936 4.832529 31 C 14.576148 13.090152 12.553167 6.477270 1.158044 32 H 2.151831 2.100776 3.128859 8.565269 16.169453 33 H 2.153136 3.226246 2.128722 7.335183 14.513228 34 H 5.899591 4.198825 4.475929 4.099799 11.195822 35 H 7.408373 6.848572 6.549384 5.492214 10.941751 36 H 6.016643 4.867589 4.027180 2.569775 9.722851 37 H 10.056874 8.029984 8.070824 3.351686 7.729128 38 H 11.849289 9.945904 9.787366 4.096064 5.634972 39 H 13.954852 12.175692 11.881064 5.845470 3.488678 40 H 12.503159 11.273145 10.570741 4.861040 3.488963 41 H 10.077250 8.794119 8.124649 2.467890 5.650615 42 H 3.931921 3.305151 2.070114 4.944147 12.131561 43 H 4.145576 2.797705 2.086535 5.125161 12.453035 11 12 13 14 15 11 C 0.000000 12 C 2.093040 0.000000 13 C 3.481660 2.537025 0.000000 14 C 4.058862 3.624154 1.516510 0.000000 15 C 4.629993 4.125429 2.682255 1.560362 0.000000 16 C 5.027176 5.061174 3.891017 2.586368 1.481664 17 C 5.720865 5.743903 4.981116 3.820106 2.454417 18 C 6.265787 5.859730 5.294863 4.365184 2.817869 19 C 5.707694 4.912357 4.480798 3.866753 2.422820 20 C 4.783399 3.855673 3.153059 2.665727 1.471952 21 C 5.472210 4.791173 2.596637 1.469865 1.577296 22 C 6.611391 6.177146 3.881044 2.616186 2.672070 23 C 8.508327 8.407857 6.082253 4.784247 4.870095 24 C 8.798267 8.379358 6.035561 4.829313 4.724801 25 C 10.197373 9.649254 7.314604 6.184664 5.966605 26 C 11.283060 10.871068 8.491900 7.328747 7.187609 27 C 12.575295 12.063426 9.697607 8.580739 8.365887 28 C 12.882606 12.166262 9.876053 8.846394 8.508681 29 C 11.954509 11.097538 8.893414 7.935050 7.516437 30 C 10.589215 9.792977 7.564659 6.563962 6.182252 31 C 14.281741 13.505208 11.238577 10.244571 9.870895 32 H 1.080340 3.137355 4.463926 4.873940 5.391853 33 H 3.152696 1.080370 2.872149 4.073350 4.448774 34 H 5.138824 5.502137 4.170933 2.766522 2.224262 35 H 7.328692 6.907417 6.325843 5.357679 3.800149 36 H 5.939720 4.880251 2.758308 2.181530 2.210647 37 H 9.281847 9.331354 7.024528 5.723504 5.842866 38 H 11.211462 10.985081 8.588193 7.380497 7.359831 39 H 13.428841 13.003547 10.612147 9.474715 9.306044 40 H 12.383830 11.378413 9.281332 8.419182 7.918088 41 H 9.912295 8.981580 6.854546 5.940430 5.474587 42 H 4.144849 2.665436 1.087046 2.177535 2.911561 43 H 3.902023 3.165046 1.093292 2.117300 3.552434 16 17 18 19 20 16 C 0.000000 17 C 1.346578 0.000000 18 C 2.416158 1.453210 0.000000 19 C 2.758267 2.368877 1.345932 0.000000 20 C 2.442427 2.733939 2.358648 1.332616 0.000000 21 C 2.635798 3.734464 4.062306 3.636802 2.650298 22 C 3.088886 4.138225 4.658955 4.589822 3.875170 23 C 4.716382 5.575509 6.319667 6.622980 6.135245 24 C 4.823523 5.569921 6.006614 6.186485 5.771649 25 C 6.080320 6.652170 6.901014 7.104894 6.838755 26 C 7.156698 7.716374 8.079235 8.392966 8.145687 27 C 8.363373 8.819568 9.049714 9.363998 9.208829 28 C 8.637603 8.994919 8.999243 9.222778 9.153260 29 C 7.781284 8.112325 7.968658 8.077447 8.021759 30 C 6.468798 6.899347 6.851477 6.934873 6.780972 31 C 10.003677 10.289179 10.210319 10.438154 10.437082 32 H 5.544960 6.157700 6.828606 6.427449 5.616374 33 H 5.558631 6.162673 6.036678 4.919477 3.907708 34 H 1.082995 2.110077 3.400655 3.841002 3.432745 35 H 3.303853 2.190557 1.088568 2.162441 3.331264 36 H 3.477964 4.390482 4.380816 3.705066 2.727320 37 H 5.537151 6.338863 7.172582 7.582705 7.139621 38 H 7.211075 7.845091 8.390946 8.768939 8.458097 39 H 9.227886 9.685271 9.987620 10.359994 10.205301 40 H 8.275929 8.518590 8.193565 8.219433 8.240394 41 H 5.916618 6.321887 6.122739 6.069791 5.917223 42 H 4.315902 5.255573 5.274282 4.259171 2.957946 43 H 4.670346 5.864774 6.283149 5.523608 4.196784 21 22 23 24 25 21 C 0.000000 22 C 1.477796 0.000000 23 C 3.889653 2.424194 0.000000 24 C 3.613725 2.216831 1.368171 0.000000 25 C 4.865893 3.587737 2.539388 1.475127 0.000000 26 C 6.098845 4.721955 3.020958 2.506937 1.401378 27 C 7.284322 5.974282 4.404343 3.778222 2.422031 28 C 7.451073 6.306109 5.206442 4.267100 2.792086 29 C 6.490517 5.518981 4.953944 3.765013 2.422199 30 C 5.128806 4.132824 3.773006 2.485907 1.400777 31 C 8.832031 7.726780 6.620144 5.705027 4.230026 32 H 6.297376 7.325854 9.053059 9.464036 10.892744 33 H 5.006770 6.458487 8.793114 8.602605 9.776739 34 H 2.959160 3.055748 4.259037 4.668414 6.013066 35 H 4.879566 5.283383 6.698630 6.299007 7.008396 36 H 1.085471 2.132542 4.487617 3.914065 4.948380 37 H 4.931847 3.483167 1.080142 2.212669 2.944594 38 H 6.293846 4.840562 2.720798 2.734511 2.162622 39 H 8.228755 6.868616 5.065953 4.653902 3.406211 40 H 6.953007 6.157086 5.897156 4.635047 3.406589 41 H 4.473561 3.735630 4.040836 2.677297 2.147415 42 H 2.751051 4.143161 6.476844 6.200234 7.346596 43 H 3.087398 4.117092 6.093216 6.139601 7.417919 26 27 28 29 30 26 C 0.000000 27 C 1.385695 0.000000 28 C 2.407512 1.400220 0.000000 29 C 2.790778 2.428345 1.399078 0.000000 30 C 2.416215 2.791019 2.407640 1.386823 0.000000 31 C 3.721531 2.455450 1.437940 2.455394 3.722440 32 H 11.917080 13.236589 13.616104 12.741170 11.365889 33 H 11.055413 12.178457 12.163164 11.022152 9.773069 34 H 6.942933 8.220804 8.667727 7.955312 6.626364 35 H 8.134367 8.988567 8.857707 7.845993 6.855847 36 H 6.267058 7.332476 7.316401 6.232074 4.941225 37 H 2.910364 4.244354 5.281136 5.311189 4.313391 38 H 1.084499 2.133173 3.385722 3.875188 3.404186 39 H 2.148931 1.084044 2.156943 3.409087 3.875038 40 H 3.874966 3.409238 2.155753 1.084211 2.150261 41 H 3.394675 3.874367 3.393471 2.147288 1.083408 42 H 8.605331 9.721595 9.747366 8.664292 7.395885 43 H 8.508024 9.725774 9.980730 9.078390 7.763031 31 32 33 34 35 31 C 0.000000 32 H 15.028643 0.000000 33 H 13.453761 4.168908 0.000000 34 H 10.063811 5.527343 6.134163 0.000000 35 H 9.982532 7.858777 7.027728 4.185937 0.000000 36 H 8.635837 6.862698 4.860094 3.970177 5.127932 37 H 6.623160 9.748200 9.770719 4.952034 7.493240 38 H 4.586519 11.772639 11.266128 6.836722 8.509402 39 H 2.674191 14.050927 13.156717 9.004466 9.909228 40 H 2.674141 13.214697 11.206390 8.570824 8.005371 41 H 4.599815 10.736521 8.892032 6.226437 6.165989 42 H 11.056246 5.194008 2.568006 4.799786 6.247291 43 H 11.343352 4.810121 3.512442 4.755782 7.299162 36 37 38 39 40 36 H 0.000000 37 H 5.560620 0.000000 38 H 6.615577 2.248043 0.000000 39 H 8.331042 4.695872 2.459846 0.000000 40 H 6.555116 6.333324 4.959346 4.302133 0.000000 41 H 4.139989 4.787858 4.296531 4.958399 2.482359 42 H 2.485256 7.483332 8.832221 10.687799 8.933288 43 H 3.241555 6.970803 8.533430 10.592218 9.520910 41 42 43 41 H 0.000000 42 H 6.582072 0.000000 43 H 7.140171 1.780133 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277244 0.0637768 0.0618709 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3092468263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.002013 -0.001004 0.000659 Rot= 1.000000 0.000019 0.000006 -0.000059 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2851 1711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2345 1824. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371175 A.U. after 8 cycles NFock= 8 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 0.000009591 0.000024685 -0.000021518 2 9 -0.000034761 -0.000012187 -0.000001641 3 9 -0.000007857 0.000003581 0.000002283 4 8 -0.000012350 0.000083188 0.000050440 5 1 0.000018267 -0.000029752 -0.000064258 6 7 -0.000050489 -0.000044646 0.000028003 7 7 0.000006861 0.000027084 0.000010970 8 7 0.000031888 -0.000027801 0.000040100 9 7 -0.000014587 -0.000015729 0.000020700 10 7 0.000009966 -0.000021425 -0.000031281 11 6 0.000017891 0.000013939 -0.000067165 12 6 -0.000002893 0.000013957 0.000030486 13 6 -0.000054221 0.000023435 -0.000005340 14 6 0.000063144 -0.000096401 -0.000016226 15 6 -0.000055532 0.000083426 0.000023285 16 6 -0.000002503 -0.000049430 -0.000008854 17 6 0.000073312 0.000073171 0.000020147 18 6 -0.000015640 -0.000064221 -0.000018512 19 6 -0.000011785 0.000043391 0.000028867 20 6 0.000024226 -0.000030023 -0.000016424 21 6 -0.000026577 -0.000002916 0.000001346 22 6 0.000002027 -0.000051661 0.000009477 23 6 0.000005785 0.000015681 0.000015025 24 6 0.000016237 0.000025640 -0.000024472 25 6 0.000002659 0.000010771 0.000006725 26 6 0.000002059 0.000026813 0.000001679 27 6 0.000016083 0.000012051 -0.000026867 28 6 0.000002315 -0.000008427 -0.000004859 29 6 -0.000014395 -0.000033676 0.000015518 30 6 0.000001841 -0.000032130 -0.000013581 31 6 -0.000015118 0.000029402 0.000057287 32 1 0.000000248 0.000001347 -0.000015019 33 1 0.000005473 0.000008232 -0.000011671 34 1 -0.000008601 0.000003503 -0.000001327 35 1 0.000002703 0.000016083 -0.000008917 36 1 -0.000001328 0.000015514 0.000001487 37 1 0.000000993 -0.000012088 -0.000008536 38 1 -0.000003146 -0.000012259 -0.000007404 39 1 -0.000003069 -0.000001734 0.000008405 40 1 0.000000301 0.000002116 0.000005913 41 1 0.000003562 -0.000001259 -0.000007052 42 1 0.000004215 0.000005647 0.000000961 43 1 0.000013204 -0.000014893 0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096401 RMS 0.000028315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070710 RMS 0.000013494 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= -5.71D-07 DEPred=-4.01D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.03D-02 DXMaxT set to 3.30D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00454 0.01047 0.01093 0.01130 Eigenvalues --- 0.01443 0.01524 0.01594 0.01711 0.01784 Eigenvalues --- 0.01789 0.01818 0.01887 0.01922 0.02037 Eigenvalues --- 0.02091 0.02106 0.02120 0.02149 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02323 0.02366 0.02390 0.02487 0.02505 Eigenvalues --- 0.02521 0.02551 0.02648 0.02921 0.03335 Eigenvalues --- 0.03509 0.04678 0.05727 0.05823 0.06774 Eigenvalues --- 0.08246 0.08999 0.09179 0.11338 0.12747 Eigenvalues --- 0.13110 0.15540 0.15808 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16174 Eigenvalues --- 0.16253 0.17760 0.17996 0.20480 0.21009 Eigenvalues --- 0.22008 0.22399 0.22961 0.23140 0.23345 Eigenvalues --- 0.23869 0.24021 0.24302 0.24575 0.24685 Eigenvalues --- 0.24998 0.25067 0.25633 0.25933 0.26384 Eigenvalues --- 0.29160 0.30190 0.30293 0.31390 0.33085 Eigenvalues --- 0.33375 0.33772 0.34337 0.34531 0.34967 Eigenvalues --- 0.35046 0.35139 0.35235 0.35290 0.35402 Eigenvalues --- 0.35437 0.35503 0.35561 0.35626 0.35703 Eigenvalues --- 0.35927 0.35958 0.37091 0.39860 0.41886 Eigenvalues --- 0.42496 0.43344 0.45549 0.45862 0.46471 Eigenvalues --- 0.47266 0.47737 0.48342 0.48515 0.49636 Eigenvalues --- 0.50387 0.51578 0.52036 0.53369 0.54798 Eigenvalues --- 0.55118 0.56105 0.58247 0.58688 0.60834 Eigenvalues --- 0.64018 0.67545 1.30572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.50582608D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53665 -0.12294 -0.50487 -0.11469 0.14764 RFO-DIIS coefs: 0.12561 -0.08590 0.01403 0.00448 0.00000 Iteration 1 RMS(Cart)= 0.00121458 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 -0.00004 -0.00007 -0.00001 -0.00008 3.29529 R2 3.23912 0.00001 -0.00003 0.00003 0.00001 3.23912 R3 2.53553 0.00004 0.00024 -0.00011 0.00013 2.53566 R4 2.54981 -0.00001 -0.00016 0.00010 -0.00005 2.54976 R5 1.84785 0.00007 -0.00013 0.00015 0.00002 1.84787 R6 2.60659 -0.00005 -0.00011 0.00000 -0.00011 2.60649 R7 2.56119 -0.00005 0.00006 -0.00010 -0.00004 2.56116 R8 2.49866 0.00002 0.00015 -0.00007 0.00008 2.49874 R9 2.55181 0.00001 -0.00017 0.00012 -0.00005 2.55176 R10 2.49595 0.00003 0.00000 0.00004 0.00004 2.49600 R11 2.53402 -0.00001 -0.00015 0.00010 -0.00005 2.53397 R12 2.74950 -0.00002 0.00004 -0.00005 -0.00000 2.74949 R13 2.45755 -0.00000 0.00003 -0.00002 0.00001 2.45756 R14 2.60382 -0.00004 -0.00007 -0.00001 -0.00008 2.60374 R15 2.18839 -0.00004 -0.00001 -0.00001 -0.00001 2.18837 R16 2.04155 0.00001 -0.00000 0.00001 0.00001 2.04156 R17 2.04160 0.00001 0.00001 -0.00001 -0.00000 2.04160 R18 2.86579 -0.00003 -0.00016 0.00005 -0.00010 2.86568 R19 2.05422 0.00001 -0.00002 0.00001 -0.00002 2.05420 R20 2.06602 0.00002 0.00007 -0.00003 0.00004 2.06606 R21 2.94866 0.00004 0.00058 0.00003 0.00060 2.94926 R22 2.77764 0.00001 -0.00003 -0.00002 -0.00006 2.77759 R23 2.79994 0.00000 -0.00013 -0.00002 -0.00015 2.79978 R24 2.78159 -0.00000 -0.00000 -0.00007 -0.00007 2.78152 R25 2.98066 0.00001 -0.00023 0.00010 -0.00013 2.98052 R26 2.54466 -0.00000 -0.00003 0.00006 0.00002 2.54469 R27 2.04656 -0.00000 0.00001 -0.00002 -0.00001 2.04656 R28 2.74617 -0.00004 -0.00018 -0.00004 -0.00022 2.74594 R29 2.54344 -0.00000 0.00012 0.00002 0.00014 2.54359 R30 2.05710 0.00000 -0.00003 0.00003 0.00001 2.05710 R31 2.51828 0.00002 0.00011 0.00000 0.00012 2.51840 R32 2.79263 -0.00001 -0.00002 0.00001 -0.00001 2.79262 R33 2.05124 0.00001 0.00004 -0.00001 0.00003 2.05127 R34 2.58547 0.00000 -0.00001 0.00003 0.00002 2.58548 R35 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R36 2.78759 0.00000 0.00001 0.00001 0.00002 2.78761 R37 2.64822 -0.00001 -0.00003 0.00002 -0.00001 2.64821 R38 2.64708 -0.00003 -0.00017 0.00010 -0.00007 2.64701 R39 2.61858 -0.00000 0.00010 -0.00008 0.00002 2.61861 R40 2.04941 0.00001 0.00000 0.00001 0.00001 2.04941 R41 2.64603 -0.00001 -0.00010 0.00006 -0.00004 2.64599 R42 2.04855 0.00001 -0.00002 0.00002 0.00000 2.04855 R43 2.64387 -0.00002 -0.00006 0.00002 -0.00004 2.64384 R44 2.71731 0.00003 0.00013 -0.00006 0.00007 2.71738 R45 2.62072 0.00002 0.00014 -0.00008 0.00006 2.62078 R46 2.04886 0.00001 -0.00004 0.00003 -0.00001 2.04886 R47 2.04734 0.00001 0.00003 -0.00002 0.00001 2.04736 A1 1.55369 -0.00001 -0.00007 -0.00001 -0.00007 1.55362 A2 1.86999 0.00002 0.00011 0.00005 0.00016 1.87016 A3 1.79464 0.00004 -0.00029 0.00025 -0.00005 1.79460 A4 1.79492 0.00003 -0.00016 0.00019 0.00002 1.79494 A5 1.91223 -0.00002 0.00013 -0.00015 -0.00002 1.91221 A6 2.09759 0.00002 0.00006 -0.00002 0.00003 2.09762 A7 2.27336 0.00000 -0.00019 0.00017 -0.00002 2.27334 A8 1.94936 0.00000 -0.00001 -0.00002 -0.00003 1.94933 A9 1.99870 -0.00004 0.00023 -0.00023 0.00000 1.99871 A10 2.15959 0.00001 -0.00020 0.00014 -0.00006 2.15953 A11 2.12489 0.00003 -0.00003 0.00009 0.00006 2.12495 A12 1.92427 -0.00001 0.00009 -0.00006 0.00004 1.92430 A13 2.21706 -0.00001 -0.00009 -0.00000 -0.00009 2.21697 A14 2.14185 0.00002 -0.00000 0.00006 0.00005 2.14190 A15 1.92421 -0.00001 0.00018 -0.00019 -0.00001 1.92419 A16 1.88804 0.00001 -0.00008 0.00012 0.00004 1.88808 A17 1.90428 -0.00000 -0.00010 0.00004 -0.00006 1.90422 A18 1.96299 0.00000 0.00002 0.00005 0.00007 1.96307 A19 1.87330 0.00001 0.00004 -0.00007 -0.00002 1.87328 A20 1.91046 -0.00000 -0.00006 0.00004 -0.00002 1.91044 A21 1.97951 -0.00000 0.00004 -0.00006 -0.00002 1.97949 A22 2.00599 0.00000 -0.00004 -0.00006 -0.00010 2.00589 A23 2.00190 0.00001 -0.00015 0.00014 -0.00001 2.00190 A24 2.11740 -0.00000 0.00007 0.00000 0.00007 2.11747 A25 2.10822 0.00000 0.00019 -0.00001 0.00018 2.10840 A26 2.03236 -0.00001 -0.00026 -0.00004 -0.00031 2.03205 A27 2.14751 0.00000 -0.00030 0.00002 -0.00028 2.14723 A28 1.94724 0.00001 0.00009 0.00005 0.00014 1.94738 A29 2.07651 0.00000 0.00036 -0.00006 0.00031 2.07681 A30 2.10634 -0.00000 0.00009 0.00002 0.00010 2.10644 A31 2.10030 -0.00003 0.00001 -0.00005 -0.00004 2.10026 A32 2.08524 0.00002 0.00007 0.00004 0.00010 2.08535 A33 2.09754 0.00000 -0.00007 0.00001 -0.00006 2.09748 A34 2.10987 -0.00002 -0.00027 0.00008 -0.00019 2.10968 A35 2.07439 -0.00001 0.00012 -0.00010 0.00002 2.07441 A36 2.08142 0.00003 0.00013 -0.00000 0.00013 2.08155 A37 2.01703 0.00001 0.00012 0.00009 0.00021 2.01724 A38 2.06537 0.00001 0.00011 -0.00008 0.00003 2.06540 A39 2.18120 -0.00001 -0.00025 0.00003 -0.00023 2.18097 A40 2.15411 -0.00002 -0.00021 -0.00010 -0.00031 2.15380 A41 2.06081 0.00000 -0.00011 -0.00003 -0.00013 2.06068 A42 2.12935 -0.00001 -0.00009 -0.00001 -0.00010 2.12924 A43 2.08442 0.00001 0.00026 0.00004 0.00030 2.08472 A44 2.18398 -0.00001 0.00006 -0.00006 0.00000 2.18398 A45 2.03209 0.00000 -0.00019 0.00007 -0.00012 2.03196 A46 2.12875 0.00000 0.00009 0.00002 0.00010 2.12885 A47 1.93535 -0.00001 -0.00027 0.00005 -0.00022 1.93513 A48 1.94933 0.00000 0.00007 -0.00004 0.00003 1.94935 A49 1.99286 0.00002 0.00005 0.00003 0.00009 1.99295 A50 2.19244 0.00000 0.00001 -0.00002 -0.00001 2.19242 A51 2.09781 -0.00002 -0.00006 -0.00001 -0.00007 2.09774 A52 1.93200 0.00000 0.00008 -0.00003 0.00005 1.93205 A53 2.10090 -0.00001 -0.00022 0.00007 -0.00016 2.10074 A54 2.25028 0.00001 0.00015 -0.00004 0.00010 2.25039 A55 1.99680 -0.00001 -0.00005 0.00002 -0.00003 1.99677 A56 2.07863 -0.00001 -0.00002 -0.00001 -0.00002 2.07861 A57 2.20773 0.00001 0.00007 -0.00001 0.00005 2.20778 A58 2.11622 0.00001 0.00005 -0.00002 0.00003 2.11625 A59 2.08749 -0.00000 -0.00001 0.00001 0.00000 2.08749 A60 2.07947 -0.00001 -0.00004 0.00001 -0.00003 2.07944 A61 2.10643 0.00001 0.00002 -0.00000 0.00002 2.10645 A62 2.10092 -0.00001 0.00004 -0.00003 0.00001 2.10093 A63 2.07580 0.00000 -0.00006 0.00003 -0.00003 2.07578 A64 2.08699 0.00001 -0.00000 0.00001 0.00001 2.08700 A65 2.10227 0.00000 -0.00005 0.00004 -0.00001 2.10226 A66 2.09391 -0.00001 0.00005 -0.00005 -0.00000 2.09391 A67 2.10024 -0.00002 0.00000 -0.00003 -0.00003 2.10021 A68 2.09082 0.00001 0.00002 0.00001 0.00003 2.09085 A69 2.09212 0.00001 -0.00003 0.00003 -0.00000 2.09212 A70 2.08720 0.00001 -0.00004 0.00005 0.00001 2.08721 A71 2.09342 -0.00001 0.00006 -0.00005 0.00001 2.09343 A72 2.10256 -0.00000 -0.00002 0.00000 -0.00002 2.10254 A73 2.10602 -0.00000 0.00006 -0.00005 0.00002 2.10603 A74 2.07843 -0.00000 0.00003 -0.00002 0.00001 2.07844 A75 2.09874 0.00001 -0.00010 0.00007 -0.00003 2.09871 A76 3.14176 -0.00001 0.00043 -0.00033 0.00010 3.14186 A77 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 D1 0.00864 -0.00000 -0.00010 0.00003 -0.00007 0.00857 D2 3.13725 0.00000 0.00002 0.00002 0.00004 3.13729 D3 -0.00978 0.00000 0.00011 -0.00002 0.00009 -0.00969 D4 3.12773 0.00000 0.00014 0.00001 0.00015 3.12788 D5 -0.90032 0.00001 0.00051 0.00008 0.00059 -0.89972 D6 1.64251 0.00001 0.00063 -0.00009 0.00055 1.64306 D7 2.86233 0.00000 0.00032 -0.00002 0.00030 2.86263 D8 -0.00676 0.00001 0.00002 0.00005 0.00007 -0.00669 D9 3.13454 0.00000 -0.00004 0.00008 0.00004 3.13458 D10 0.00544 -0.00001 0.00009 -0.00014 -0.00006 0.00538 D11 -3.13132 0.00000 -0.00004 0.00001 -0.00003 -3.13135 D12 -0.00145 0.00000 0.00017 -0.00015 0.00002 -0.00144 D13 3.13496 -0.00001 -0.00042 -0.00009 -0.00051 3.13445 D14 0.00519 -0.00001 -0.00012 0.00007 -0.00005 0.00513 D15 -3.13613 -0.00000 -0.00006 0.00004 -0.00002 -3.13615 D16 -0.00268 0.00000 -0.00017 0.00020 0.00003 -0.00266 D17 3.13432 -0.00000 -0.00005 0.00005 0.00000 3.13432 D18 -3.13841 0.00001 0.00050 0.00013 0.00063 -3.13779 D19 -0.00141 0.00001 0.00062 -0.00002 0.00060 -0.00081 D20 -0.82549 -0.00000 -0.00058 0.00002 -0.00057 -0.82605 D21 -2.97855 0.00000 -0.00066 -0.00001 -0.00068 -2.97922 D22 1.22764 0.00000 -0.00049 -0.00015 -0.00064 1.22700 D23 2.30972 -0.00001 -0.00131 0.00009 -0.00122 2.30850 D24 0.15666 -0.00001 -0.00139 0.00006 -0.00133 0.15533 D25 -1.92034 -0.00001 -0.00122 -0.00008 -0.00129 -1.92163 D26 -0.00490 0.00000 0.00006 -0.00003 0.00003 -0.00487 D27 -3.13428 -0.00000 -0.00006 -0.00002 -0.00008 -3.13436 D28 -0.00298 0.00000 0.00002 0.00002 0.00004 -0.00293 D29 -3.13765 -0.00000 0.00000 -0.00002 -0.00002 -3.13768 D30 1.20836 -0.00001 0.00038 -0.00033 0.00005 1.20841 D31 -1.29191 -0.00001 0.00029 -0.00012 0.00017 -1.29174 D32 -2.59613 0.00000 0.00044 -0.00016 0.00028 -2.59585 D33 -2.96605 -0.00001 0.00041 -0.00027 0.00015 -2.96590 D34 0.81687 -0.00001 0.00032 -0.00006 0.00026 0.81713 D35 -0.48735 0.00000 0.00048 -0.00010 0.00038 -0.48697 D36 -0.86380 -0.00000 0.00038 -0.00023 0.00015 -0.86366 D37 2.91911 -0.00000 0.00028 -0.00002 0.00026 2.91937 D38 1.61489 0.00001 0.00044 -0.00007 0.00037 1.61527 D39 -0.03991 -0.00000 -0.00081 0.00026 -0.00055 -0.04046 D40 -2.56058 -0.00000 -0.00000 0.00020 0.00019 -2.56039 D41 2.45140 -0.00000 -0.00068 0.00005 -0.00064 2.45076 D42 -0.06927 -0.00000 0.00012 -0.00002 0.00010 -0.06917 D43 0.07381 0.00002 0.00031 0.00015 0.00046 0.07427 D44 2.66897 0.00001 0.00018 0.00009 0.00027 2.66924 D45 -2.39701 0.00001 0.00018 0.00005 0.00023 -2.39679 D46 0.19814 -0.00000 0.00004 -0.00001 0.00004 0.19818 D47 -2.87173 0.00000 0.00153 0.00003 0.00156 -2.87016 D48 0.28475 0.00000 0.00119 0.00022 0.00142 0.28617 D49 -0.28215 -0.00000 0.00070 0.00008 0.00078 -0.28137 D50 2.87433 -0.00000 0.00036 0.00027 0.00063 2.87496 D51 2.29733 0.00001 0.00161 0.00010 0.00171 2.29904 D52 -0.82938 0.00001 0.00127 0.00029 0.00157 -0.82781 D53 0.06434 -0.00000 -0.00215 0.00005 -0.00211 0.06224 D54 3.06815 -0.00000 -0.00168 0.00006 -0.00162 3.06653 D55 -2.48271 0.00000 -0.00128 0.00002 -0.00126 -2.48398 D56 0.52109 0.00000 -0.00081 0.00003 -0.00078 0.52031 D57 1.23190 -0.00001 -0.00231 0.00002 -0.00229 1.22961 D58 -2.04748 -0.00001 -0.00184 0.00004 -0.00180 -2.04929 D59 -0.20575 -0.00001 -0.00074 0.00004 -0.00070 -0.20645 D60 -2.55816 -0.00000 -0.00061 0.00002 -0.00059 -2.55875 D61 2.32159 0.00001 0.00027 0.00007 0.00035 2.32193 D62 -0.03082 0.00001 0.00041 0.00005 0.00046 -0.03037 D63 3.13395 0.00000 -0.00007 0.00006 -0.00001 3.13394 D64 -0.20984 0.00000 -0.00022 -0.00004 -0.00026 -0.21010 D65 -0.02264 0.00000 0.00027 -0.00013 0.00014 -0.02250 D66 2.91675 0.00000 0.00012 -0.00023 -0.00011 2.91664 D67 -2.83280 -0.00000 -0.00036 -0.00016 -0.00052 -2.83331 D68 0.50949 -0.00000 -0.00018 -0.00035 -0.00053 0.50896 D69 0.50687 -0.00000 -0.00017 -0.00008 -0.00025 0.50662 D70 -2.43403 -0.00000 0.00001 -0.00027 -0.00026 -2.43430 D71 -0.27125 0.00001 0.00006 0.00019 0.00024 -0.27101 D72 2.65454 0.00002 -0.00008 0.00038 0.00030 2.65484 D73 2.74606 -0.00001 0.00096 -0.00015 0.00082 2.74688 D74 -0.25213 -0.00001 0.00048 -0.00017 0.00031 -0.25181 D75 -0.11623 -0.00001 -0.00006 -0.00020 -0.00027 -0.11650 D76 3.01166 -0.00001 0.00007 -0.00022 -0.00014 3.01151 D77 1.20297 0.00000 0.00040 -0.00023 0.00017 1.20313 D78 -1.95233 0.00000 0.00053 -0.00024 0.00029 -1.95204 D79 -2.73332 -0.00000 0.00013 -0.00017 -0.00004 -2.73337 D80 0.39457 -0.00000 0.00027 -0.00019 0.00008 0.39465 D81 0.00942 -0.00000 -0.00010 0.00000 -0.00010 0.00933 D82 -3.13969 -0.00000 -0.00008 0.00005 -0.00002 -3.13971 D83 -3.12765 -0.00000 -0.00014 -0.00002 -0.00016 -3.12781 D84 0.00643 -0.00000 -0.00011 0.00002 -0.00009 0.00634 D85 -3.02218 -0.00001 -0.00080 -0.00025 -0.00104 -3.02322 D86 0.12034 -0.00001 -0.00078 -0.00030 -0.00108 0.11926 D87 0.12725 -0.00001 -0.00082 -0.00029 -0.00112 0.12613 D88 -3.01342 -0.00001 -0.00080 -0.00035 -0.00115 -3.01457 D89 -3.13364 -0.00000 -0.00002 -0.00007 -0.00009 -3.13373 D90 0.01636 -0.00000 -0.00006 -0.00009 -0.00014 0.01622 D91 0.00703 -0.00000 -0.00004 -0.00002 -0.00006 0.00697 D92 -3.12615 -0.00000 -0.00008 -0.00003 -0.00011 -3.12626 D93 3.13517 0.00000 0.00002 0.00006 0.00008 3.13525 D94 -0.00508 0.00000 0.00003 0.00003 0.00006 -0.00501 D95 -0.00552 0.00000 0.00003 0.00001 0.00004 -0.00547 D96 3.13742 0.00000 0.00005 -0.00002 0.00003 3.13745 D97 -0.00363 0.00000 0.00002 0.00001 0.00003 -0.00360 D98 -3.14108 0.00000 -0.00001 0.00001 0.00001 -3.14108 D99 3.12967 0.00000 0.00005 0.00003 0.00008 3.12975 D100 -0.00778 0.00000 0.00003 0.00003 0.00006 -0.00773 D101 -0.00135 0.00000 0.00001 0.00000 0.00002 -0.00134 D102 -3.14069 -0.00000 -0.00002 0.00001 -0.00000 -3.14069 D103 3.13612 0.00000 0.00004 0.00000 0.00004 3.13616 D104 -0.00322 0.00000 0.00001 0.00001 0.00002 -0.00319 D105 0.00284 -0.00000 -0.00002 -0.00001 -0.00003 0.00281 D106 -3.14007 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D107 -3.14101 -0.00000 0.00001 -0.00002 -0.00001 -3.14102 D108 -0.00074 0.00000 0.00003 -0.00002 0.00001 -0.00073 D109 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D110 3.14087 0.00000 -0.00001 0.00003 0.00002 3.14089 D111 -3.13963 -0.00000 -0.00002 -0.00000 -0.00002 -3.13965 D112 0.00060 0.00000 -0.00003 0.00003 -0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008911 0.000006 NO RMS Displacement 0.001215 0.000004 NO Predicted change in Energy=-1.637261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629888 5.306026 7.291238 2 9 0 -1.109228 7.937378 3.835281 3 9 0 3.897560 9.617466 3.886175 4 8 0 3.107130 5.623897 4.902150 5 1 0 3.248484 5.387598 3.963868 6 7 0 5.264439 7.451869 0.953645 7 7 0 4.345505 6.051830 2.457828 8 7 0 4.951837 7.082908 3.084435 9 7 0 2.052156 7.542220 8.479316 10 7 0 -0.385968 9.408569 15.450467 11 6 0 4.556439 6.318898 1.181600 12 6 0 5.491285 7.906763 2.174311 13 6 0 4.937915 7.166429 4.536938 14 6 0 3.536352 6.924784 5.063116 15 6 0 2.420525 8.007348 4.926313 16 6 0 1.063292 7.516716 4.591223 17 6 0 0.120787 8.371389 4.150171 18 6 0 0.354508 9.801806 4.253878 19 6 0 1.643702 10.185269 4.202171 20 6 0 2.665917 9.345995 4.365651 21 6 0 3.072579 7.576442 6.296272 22 6 0 2.289502 6.918651 7.363029 23 6 0 0.994530 5.527567 8.867715 24 6 0 1.318097 6.766439 9.349808 25 6 0 0.951616 7.318194 10.667871 26 6 0 0.329860 6.524306 11.641012 27 6 0 -0.017774 7.057095 12.872057 28 6 0 0.259732 8.401824 13.146379 29 6 0 0.885357 9.204309 12.186182 30 6 0 1.227173 8.660803 10.956901 31 6 0 -0.097957 8.959312 14.422717 32 1 0 4.186435 5.674653 0.397259 33 1 0 6.023785 8.807117 2.444501 34 1 0 0.830092 6.466605 4.716737 35 1 0 -0.474750 10.440551 4.552749 36 1 0 3.702337 8.367704 6.690720 37 1 0 0.422852 4.742919 9.341228 38 1 0 0.120131 5.478726 11.443718 39 1 0 -0.498175 6.439299 13.622190 40 1 0 1.098546 10.244417 12.405800 41 1 0 1.711394 9.272693 10.205297 42 1 0 5.327687 8.139607 4.824437 43 1 0 5.579424 6.381611 4.946644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135213 0.000000 3 F 5.943509 5.281402 0.000000 4 O 2.826841 4.926264 4.195900 0.000000 5 H 3.701067 5.050502 4.280084 0.977850 0.000000 6 N 7.614440 7.011646 3.893315 4.856558 4.169740 7 N 5.593983 5.933530 3.867117 2.773339 1.978084 8 N 5.647109 6.166879 2.859768 2.972498 2.559080 9 N 2.567177 5.631835 5.367411 4.193929 5.144206 10 N 9.352409 11.730305 12.333900 11.738503 12.701157 11 C 6.849692 6.462297 4.316179 4.052902 3.212333 12 C 6.917887 6.806360 2.897748 4.282146 3.818228 13 C 4.689383 6.136337 2.741061 2.421686 2.519291 14 C 3.349554 4.910635 2.960776 1.379293 1.911584 15 C 3.676291 3.695187 2.419918 2.480493 2.911169 16 C 3.535288 2.338429 3.597682 2.802982 3.114768 17 C 4.641135 1.341812 3.985776 4.127036 4.326685 18 C 5.573526 2.407039 3.566848 5.045008 5.286250 19 C 5.774905 3.572988 2.345662 4.841250 5.064559 20 C 5.094484 4.064138 1.349273 3.786359 4.021159 21 C 2.868118 4.865620 3.264191 2.399416 3.203449 22 C 1.743790 5.003417 4.685932 2.898418 3.849423 23 C 1.714071 5.963085 7.068989 4.494226 5.398853 24 C 2.543173 6.137835 6.680814 4.928256 5.885231 25 C 3.988800 7.163432 7.743167 6.384389 7.344825 26 C 4.700512 8.062084 9.079297 7.344129 8.291502 27 C 6.076724 9.144917 10.130717 8.679775 9.633872 28 C 6.763428 9.422649 10.023121 9.153789 10.116160 29 C 6.301699 8.678769 8.839354 8.415031 9.367929 30 C 4.985357 7.529913 7.618486 7.029725 7.981357 31 C 8.196947 10.684607 11.287872 10.584837 11.547438 32 H 7.361981 6.707009 5.272738 4.632658 3.699034 33 H 7.419894 7.319193 2.693682 4.967877 4.658742 34 H 2.935076 2.588648 4.475167 2.435043 2.753124 35 H 6.188067 2.680149 4.498765 6.012662 6.304093 36 H 3.745602 5.611583 3.076604 3.328923 4.064816 37 H 2.444685 6.547312 8.098914 5.261833 6.108666 38 H 4.421796 8.089784 9.408219 7.192729 8.108208 39 H 6.774504 9.919739 11.145098 9.471124 10.412814 40 H 7.129430 9.146065 8.989525 9.038162 9.973822 41 H 4.922685 7.093383 6.695483 6.586741 7.510795 42 H 5.271433 6.515612 2.260457 3.356443 3.554886 43 H 4.717292 6.956551 3.797897 2.586185 2.717939 6 7 8 9 10 6 N 0.000000 7 N 2.251026 0.000000 8 N 2.184976 1.350332 0.000000 9 N 8.183071 6.613548 6.141974 0.000000 10 N 15.681633 14.228956 13.668197 7.617392 0.000000 11 C 1.355305 1.320824 2.088261 7.811824 15.413436 12 C 1.322275 2.198629 1.340920 7.191216 14.596364 13 C 3.609444 2.432279 1.454969 4.900119 12.348118 14 C 4.489082 2.864315 2.437986 3.775511 11.377647 15 C 4.917164 3.690937 3.264145 3.602203 10.981695 16 C 5.557501 4.179735 4.192777 4.011953 11.117673 17 C 6.125394 5.108094 5.112242 4.812400 11.359103 18 C 6.365624 5.763347 5.467672 5.083510 11.227936 19 C 5.579797 5.237155 4.670946 5.044453 11.456307 20 C 4.688477 4.160809 3.462443 4.533492 11.497437 21 C 5.776109 4.321855 3.753809 2.410003 9.955778 22 C 7.086238 5.388833 5.041961 1.300487 8.874936 23 C 9.196063 7.251933 7.178140 2.308301 7.765344 24 C 9.302634 7.561432 7.249767 1.377838 6.863142 25 C 10.629417 8.973682 8.577041 2.459909 5.388137 26 C 11.808059 10.033918 9.741135 3.741494 4.831493 27 C 13.042476 11.336001 10.977033 4.880178 3.509016 28 C 13.214093 11.681658 11.180255 5.072789 2.596013 29 C 12.182663 10.795907 10.192075 4.226679 3.509066 30 C 10.854776 9.421516 8.850908 2.840819 4.832548 31 C 14.575444 13.090316 12.553005 6.477280 1.158038 32 H 2.151780 2.100836 3.128888 8.565197 16.169356 33 H 2.153127 3.226207 2.128728 7.334357 14.512127 34 H 5.898733 4.199147 4.475827 4.099682 11.195844 35 H 7.404328 6.847221 6.548096 5.495772 10.946832 36 H 6.016057 4.867680 4.027064 2.569746 9.722695 37 H 10.056387 8.030046 8.070608 3.351658 7.729507 38 H 11.849001 9.946278 9.787563 4.096145 5.635054 39 H 13.954392 12.175974 11.881125 5.845492 3.488803 40 H 12.502193 11.273095 10.570281 4.860918 3.488900 41 H 10.076338 8.794076 8.124180 2.467725 5.650593 42 H 3.931922 3.305197 2.070140 4.944099 12.131308 43 H 4.145927 2.797413 2.086505 5.125271 12.453059 11 12 13 14 15 11 C 0.000000 12 C 2.093018 0.000000 13 C 3.481685 2.536990 0.000000 14 C 4.058798 3.623705 1.516455 0.000000 15 C 4.629889 4.124706 2.682538 1.560682 0.000000 16 C 5.026169 5.059716 3.890804 2.586327 1.481582 17 C 5.718404 5.741267 4.980586 3.819976 2.454326 18 C 6.263048 5.856814 5.294616 4.365347 2.817921 19 C 5.705849 4.909960 4.480770 3.867054 2.423051 20 C 4.782841 3.854357 3.153066 2.665779 1.471916 21 C 5.472031 4.790597 2.596699 1.469835 1.577225 22 C 6.611260 6.176615 3.881014 2.616156 2.672079 23 C 8.508217 8.407321 6.082087 4.784146 4.870053 24 C 8.798112 8.378759 6.035462 4.829230 4.724670 25 C 10.197190 9.648605 7.314503 6.184571 5.966415 26 C 11.282972 10.870599 8.492018 7.328758 7.187313 27 C 12.575180 12.062895 9.697681 8.580727 8.365592 28 C 12.882399 12.165546 9.875934 8.846300 8.508473 29 C 11.954215 11.096656 8.893093 7.934865 7.516325 30 C 10.588910 9.792094 7.564302 6.563746 6.182158 31 C 14.281539 13.504479 11.238463 10.244493 9.870698 32 H 1.080346 3.137334 4.463975 4.873978 5.391868 33 H 3.152659 1.080369 2.872153 4.072793 4.447753 34 H 5.138548 5.501337 4.170887 2.766541 2.224250 35 H 7.325677 6.904392 6.325905 5.358174 3.800349 36 H 5.939486 4.879627 2.758349 2.181436 2.210436 37 H 9.281690 9.330789 7.024272 5.723344 5.842830 38 H 11.211502 10.984833 8.588538 7.380632 7.359504 39 H 13.428771 13.003115 10.612332 9.474748 9.305689 40 H 12.383432 11.377353 9.280827 8.418900 7.918007 41 H 9.911927 8.980539 6.853982 5.940132 5.474635 42 H 4.144884 2.665361 1.087038 2.177531 2.911951 43 H 3.902049 3.165389 1.093312 2.117250 3.552756 16 17 18 19 20 16 C 0.000000 17 C 1.346591 0.000000 18 C 2.416157 1.453091 0.000000 19 C 2.758516 2.368994 1.346009 0.000000 20 C 2.442448 2.733857 2.358574 1.332678 0.000000 21 C 2.635904 3.735072 4.063438 3.637709 2.650281 22 C 3.089366 4.139592 4.660859 4.591173 3.875301 23 C 4.716972 5.577272 6.321886 6.624417 6.135349 24 C 4.824104 5.571862 6.009199 6.188100 5.771703 25 C 6.080915 6.654314 6.903925 7.106643 6.838770 26 C 7.156978 7.718039 8.081607 8.394354 8.145549 27 C 8.363742 8.821443 9.052351 9.365516 9.208703 28 C 8.638276 8.997332 9.002528 9.224690 9.153271 29 C 7.782225 8.115158 7.972469 8.079715 8.021918 30 C 6.469748 6.902131 6.855213 6.937136 6.781153 31 C 10.004392 10.291681 10.213707 10.440110 10.437102 32 H 5.544056 6.155179 6.825729 6.425614 5.615948 33 H 5.556981 6.159915 6.033569 4.916690 3.905955 34 H 1.082991 2.110050 3.400586 3.841250 3.432842 35 H 3.303917 2.190472 1.088572 2.162386 3.331193 36 H 3.478020 4.391116 4.382101 3.705994 2.727117 37 H 5.537749 6.340671 7.174827 7.584164 7.139749 38 H 7.211078 7.846229 8.392720 8.769995 8.457885 39 H 9.228075 9.686858 9.989935 10.361306 10.205090 40 H 8.277029 8.521716 8.197764 8.221935 8.240619 41 H 5.917881 6.325103 6.127030 6.072470 5.917597 42 H 4.315952 5.255488 5.274557 4.259541 2.958188 43 H 4.670143 5.864324 6.283105 5.523763 4.196862 21 22 23 24 25 21 C 0.000000 22 C 1.477791 0.000000 23 C 3.889536 2.424077 0.000000 24 C 3.613640 2.216775 1.368179 0.000000 25 C 4.865805 3.587695 2.539439 1.475138 0.000000 26 C 6.098832 4.721954 3.021002 2.506961 1.401372 27 C 7.284295 5.974285 4.404426 3.778263 2.422050 28 C 7.450995 6.306101 5.206558 4.267150 2.792124 29 C 6.490372 5.518937 4.954046 3.765035 2.422207 30 C 5.128628 4.132741 3.773060 2.485885 1.400738 31 C 8.831973 7.726801 6.620306 5.705112 4.230099 32 H 6.297288 7.325833 9.053094 9.464011 10.892693 33 H 5.006028 6.457792 8.792413 8.601810 9.775868 34 H 2.958955 3.055665 4.259043 4.668340 6.012983 35 H 4.881243 5.286071 6.701875 6.302792 7.012728 36 H 1.085486 2.132569 4.487527 3.914000 4.948299 37 H 4.931699 3.483026 1.080140 2.212729 2.944761 38 H 6.293930 4.840618 2.720799 2.734553 2.162625 39 H 8.228757 6.868626 5.066010 4.653934 3.406222 40 H 6.952786 6.156999 5.897249 4.635043 3.406577 41 H 4.473318 3.735533 4.040914 2.677285 2.147394 42 H 2.751176 4.143157 6.476658 6.200112 7.346458 43 H 3.087619 4.117149 6.093065 6.139614 7.417967 26 27 28 29 30 26 C 0.000000 27 C 1.385708 0.000000 28 C 2.407514 1.400200 0.000000 29 C 2.790735 2.428291 1.399059 0.000000 30 C 2.416154 2.790985 2.407660 1.386856 0.000000 31 C 3.721581 2.455485 1.437976 2.455406 3.722494 32 H 11.917092 13.236582 13.616039 12.741048 11.365754 33 H 11.054765 12.177723 12.162185 11.020959 9.771890 34 H 6.942561 8.220511 8.667713 7.955544 6.626600 35 H 8.138050 8.992636 8.862638 7.851591 6.861283 36 H 6.267145 7.332520 7.316298 6.231804 4.940914 37 H 2.910497 4.244563 5.281417 5.311466 4.313600 38 H 1.084503 2.133171 3.385712 3.875150 3.404136 39 H 2.148937 1.084046 2.156924 3.409040 3.875006 40 H 3.874920 3.409192 2.155740 1.084208 2.150277 41 H 3.394635 3.874340 3.393479 2.147305 1.083415 42 H 8.605415 9.721624 9.747186 8.663901 7.395470 43 H 8.508399 9.726103 9.980783 9.078149 7.762731 31 32 33 34 35 31 C 0.000000 32 H 15.028589 0.000000 33 H 13.452752 4.168860 0.000000 34 H 10.063842 5.527216 6.133148 0.000000 35 H 9.987608 7.855478 7.024513 4.185900 0.000000 36 H 8.635740 6.862545 4.859278 3.969959 5.129880 37 H 6.623500 9.748193 9.770005 4.952055 7.496548 38 H 4.586554 11.772743 11.265754 6.836097 8.512288 39 H 2.674225 14.050945 13.156110 9.004006 9.912887 40 H 2.674148 13.214495 11.204967 8.571209 8.011500 41 H 4.599847 10.736356 8.890637 6.226967 6.172068 42 H 11.056062 5.194070 2.567920 4.799885 6.247914 43 H 11.343419 4.810106 3.513012 4.755654 7.299533 36 37 38 39 40 36 H 0.000000 37 H 5.560510 0.000000 38 H 6.615842 2.248003 0.000000 39 H 8.331165 4.696023 2.459826 0.000000 40 H 6.554687 6.333613 4.959305 4.302097 0.000000 41 H 4.139457 4.788090 4.296508 4.958374 2.482347 42 H 2.485318 7.483067 8.832542 10.687945 8.932689 43 H 3.241886 6.970504 8.534111 10.592716 9.520428 41 42 43 41 H 0.000000 42 H 6.581422 0.000000 43 H 7.139569 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277021 0.0637737 0.0618715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3007958815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000777 -0.000312 0.000186 Rot= 1.000000 0.000004 0.000002 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3216 3151. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2016 749. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371194 A.U. after 8 cycles NFock= 8 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 0.000011294 0.000032991 -0.000000492 2 9 0.000000941 0.000010462 -0.000001762 3 9 0.000015249 0.000014233 -0.000013258 4 8 -0.000015522 0.000060028 0.000043619 5 1 0.000015730 -0.000017000 -0.000058138 6 7 -0.000026955 -0.000038356 0.000078725 7 7 -0.000014399 -0.000004865 -0.000003972 8 7 0.000030675 -0.000004310 0.000038372 9 7 -0.000001950 -0.000016708 -0.000003645 10 7 0.000005108 -0.000019439 -0.000017618 11 6 0.000005052 0.000007374 -0.000056115 12 6 0.000006371 0.000045254 -0.000024440 13 6 -0.000007955 0.000008741 -0.000009118 14 6 0.000009865 -0.000060737 0.000000571 15 6 -0.000023460 0.000040444 -0.000012587 16 6 0.000014379 -0.000032828 -0.000001901 17 6 0.000004169 0.000029138 0.000015895 18 6 0.000006788 -0.000036106 -0.000006099 19 6 -0.000004217 0.000026294 0.000024407 20 6 -0.000017184 -0.000025861 0.000001294 21 6 -0.000003654 0.000007304 -0.000002530 22 6 0.000009001 -0.000016912 -0.000006404 23 6 -0.000010268 -0.000002272 0.000016614 24 6 0.000001541 0.000003258 -0.000006774 25 6 0.000000848 -0.000013918 0.000002925 26 6 -0.000005685 0.000018027 0.000016822 27 6 0.000013964 -0.000012720 -0.000037136 28 6 -0.000003550 0.000007008 0.000017989 29 6 -0.000002513 -0.000033903 -0.000012369 30 6 0.000004094 0.000011040 0.000008122 31 6 -0.000003611 0.000020497 0.000021509 32 1 -0.000002056 -0.000002544 -0.000005478 33 1 0.000003819 0.000007473 -0.000006220 34 1 -0.000005589 0.000001624 0.000001511 35 1 -0.000006051 0.000008248 -0.000011346 36 1 -0.000003314 0.000006078 0.000006271 37 1 -0.000002052 -0.000006519 0.000001828 38 1 -0.000003478 -0.000009464 -0.000007708 39 1 -0.000003144 -0.000002351 0.000007021 40 1 0.000000425 0.000004077 0.000006115 41 1 0.000000961 -0.000004200 -0.000003302 42 1 0.000003226 -0.000000882 -0.000000817 43 1 0.000003107 -0.000007696 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078725 RMS 0.000019543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061401 RMS 0.000010481 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= -1.95D-07 DEPred=-1.64D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.91D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00392 0.01020 0.01063 0.01148 Eigenvalues --- 0.01441 0.01477 0.01534 0.01695 0.01780 Eigenvalues --- 0.01788 0.01816 0.01858 0.01885 0.02037 Eigenvalues --- 0.02091 0.02104 0.02116 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02213 Eigenvalues --- 0.02340 0.02372 0.02392 0.02490 0.02512 Eigenvalues --- 0.02523 0.02553 0.02611 0.02920 0.03369 Eigenvalues --- 0.03516 0.04671 0.05727 0.05834 0.06810 Eigenvalues --- 0.08337 0.08993 0.09181 0.11314 0.12721 Eigenvalues --- 0.12867 0.15724 0.15819 0.15983 0.15988 Eigenvalues --- 0.16000 0.16000 0.16007 0.16034 0.16063 Eigenvalues --- 0.16337 0.17814 0.17989 0.20434 0.20996 Eigenvalues --- 0.22014 0.22357 0.22967 0.23029 0.23443 Eigenvalues --- 0.23952 0.24086 0.24215 0.24584 0.24685 Eigenvalues --- 0.24998 0.25072 0.25889 0.26000 0.26554 Eigenvalues --- 0.29689 0.30062 0.30300 0.31579 0.33179 Eigenvalues --- 0.33368 0.34116 0.34435 0.34496 0.34948 Eigenvalues --- 0.35059 0.35122 0.35244 0.35288 0.35396 Eigenvalues --- 0.35439 0.35521 0.35601 0.35641 0.35704 Eigenvalues --- 0.35932 0.35967 0.37094 0.40035 0.41890 Eigenvalues --- 0.42496 0.43371 0.45664 0.46371 0.46411 Eigenvalues --- 0.46624 0.47711 0.47892 0.48636 0.49747 Eigenvalues --- 0.50458 0.51597 0.51754 0.53821 0.54407 Eigenvalues --- 0.55180 0.56518 0.57905 0.59432 0.61849 Eigenvalues --- 0.64192 0.67070 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.70662816D-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: 1.99449 -1.14698 0.24274 -0.24436 0.15411 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127113 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 -0.00002 -0.00010 -0.00001 -0.00011 3.29518 R2 3.23912 0.00001 0.00001 0.00001 0.00003 3.23915 R3 2.53566 -0.00000 0.00012 -0.00005 0.00007 2.53573 R4 2.54976 0.00002 -0.00005 0.00005 0.00000 2.54976 R5 1.84787 0.00006 0.00005 0.00004 0.00010 1.84797 R6 2.60649 -0.00004 -0.00012 -0.00003 -0.00014 2.60634 R7 2.56116 -0.00003 -0.00006 -0.00000 -0.00007 2.56109 R8 2.49874 -0.00002 0.00006 -0.00007 -0.00001 2.49873 R9 2.55176 0.00004 -0.00004 0.00005 0.00001 2.55177 R10 2.49600 0.00001 0.00005 -0.00002 0.00003 2.49603 R11 2.53397 0.00001 -0.00004 0.00005 0.00001 2.53398 R12 2.74949 -0.00002 -0.00000 -0.00003 -0.00003 2.74946 R13 2.45756 -0.00001 0.00001 -0.00001 0.00001 2.45757 R14 2.60374 0.00000 -0.00009 0.00005 -0.00004 2.60370 R15 2.18837 -0.00002 -0.00002 -0.00000 -0.00002 2.18836 R16 2.04156 0.00001 0.00001 -0.00000 0.00001 2.04157 R17 2.04160 0.00001 -0.00000 0.00001 0.00001 2.04161 R18 2.86568 -0.00000 -0.00010 0.00006 -0.00004 2.86565 R19 2.05420 -0.00000 -0.00000 -0.00001 -0.00002 2.05419 R20 2.06606 0.00001 0.00004 -0.00000 0.00004 2.06610 R21 2.94926 0.00002 0.00050 -0.00004 0.00045 2.94971 R22 2.77759 0.00001 -0.00004 0.00000 -0.00004 2.77755 R23 2.79978 0.00000 -0.00011 0.00001 -0.00009 2.79969 R24 2.78152 0.00000 -0.00008 0.00004 -0.00005 2.78147 R25 2.98052 0.00001 -0.00006 0.00001 -0.00005 2.98048 R26 2.54469 0.00001 0.00002 0.00001 0.00003 2.54472 R27 2.04656 0.00000 -0.00001 0.00000 -0.00000 2.04655 R28 2.74594 -0.00002 -0.00019 0.00002 -0.00017 2.74577 R29 2.54359 -0.00000 0.00012 -0.00003 0.00008 2.54367 R30 2.05710 0.00001 0.00001 0.00000 0.00001 2.05711 R31 2.51840 0.00001 0.00011 -0.00004 0.00007 2.51847 R32 2.79262 0.00000 -0.00002 0.00002 0.00001 2.79263 R33 2.05127 0.00000 0.00003 -0.00000 0.00002 2.05130 R34 2.58548 -0.00001 0.00002 -0.00002 0.00000 2.58548 R35 2.04117 0.00001 -0.00000 0.00001 0.00001 2.04118 R36 2.78761 -0.00000 0.00002 -0.00001 0.00001 2.78761 R37 2.64821 -0.00001 -0.00001 -0.00000 -0.00001 2.64820 R38 2.64701 0.00000 -0.00006 0.00002 -0.00004 2.64697 R39 2.61861 -0.00002 0.00001 -0.00002 -0.00001 2.61860 R40 2.04941 0.00001 0.00001 0.00001 0.00002 2.04943 R41 2.64599 0.00001 -0.00003 0.00002 -0.00001 2.64598 R42 2.04855 0.00001 0.00001 0.00001 0.00001 2.04856 R43 2.64384 -0.00001 -0.00003 0.00001 -0.00003 2.64381 R44 2.71738 0.00001 0.00006 -0.00003 0.00004 2.71742 R45 2.62078 -0.00001 0.00005 -0.00003 0.00003 2.62080 R46 2.04886 0.00001 0.00000 0.00001 0.00001 2.04887 R47 2.04736 0.00000 0.00001 -0.00000 0.00001 2.04737 A1 1.55362 0.00002 -0.00006 0.00008 0.00002 1.55364 A2 1.87016 0.00000 0.00013 -0.00009 0.00005 1.87021 A3 1.79460 0.00006 -0.00002 0.00008 0.00007 1.79466 A4 1.79494 0.00001 0.00004 -0.00006 -0.00002 1.79492 A5 1.91221 -0.00000 -0.00003 0.00006 0.00003 1.91224 A6 2.09762 -0.00001 0.00006 -0.00011 -0.00005 2.09757 A7 2.27334 0.00002 -0.00003 0.00005 0.00001 2.27335 A8 1.94933 0.00001 -0.00003 0.00006 0.00002 1.94935 A9 1.99871 -0.00003 -0.00002 -0.00000 -0.00002 1.99869 A10 2.15953 0.00002 -0.00005 0.00005 -0.00000 2.15953 A11 2.12495 0.00002 0.00006 -0.00005 0.00002 2.12497 A12 1.92430 -0.00003 0.00003 -0.00009 -0.00006 1.92424 A13 2.21697 0.00001 -0.00009 0.00004 -0.00005 2.21691 A14 2.14190 0.00002 0.00007 0.00005 0.00012 2.14202 A15 1.92419 -0.00002 -0.00002 0.00000 -0.00002 1.92418 A16 1.88808 0.00001 0.00002 -0.00000 0.00002 1.88810 A17 1.90422 0.00000 -0.00004 -0.00002 -0.00006 1.90417 A18 1.96307 0.00001 0.00003 0.00002 0.00005 1.96312 A19 1.87328 0.00001 0.00002 -0.00001 0.00000 1.87328 A20 1.91044 -0.00000 -0.00002 0.00001 -0.00001 1.91043 A21 1.97949 -0.00000 0.00002 -0.00002 -0.00000 1.97949 A22 2.00589 -0.00001 -0.00007 -0.00006 -0.00013 2.00577 A23 2.00190 0.00001 0.00001 0.00003 0.00003 2.00193 A24 2.11747 0.00001 -0.00000 0.00010 0.00010 2.11757 A25 2.10840 -0.00000 0.00012 -0.00004 0.00007 2.10847 A26 2.03205 -0.00001 -0.00022 -0.00003 -0.00025 2.03181 A27 2.14723 0.00001 -0.00019 0.00010 -0.00009 2.14714 A28 1.94738 0.00000 0.00011 -0.00001 0.00010 1.94748 A29 2.07681 -0.00000 0.00021 -0.00005 0.00017 2.07698 A30 2.10644 -0.00000 0.00006 -0.00001 0.00006 2.10650 A31 2.10026 -0.00001 -0.00008 0.00001 -0.00007 2.10019 A32 2.08535 0.00001 0.00011 -0.00001 0.00011 2.08545 A33 2.09748 0.00000 -0.00003 -0.00001 -0.00003 2.09745 A34 2.10968 0.00000 -0.00016 0.00007 -0.00009 2.10959 A35 2.07441 -0.00002 -0.00002 -0.00002 -0.00004 2.07437 A36 2.08155 0.00001 0.00015 -0.00001 0.00014 2.08169 A37 2.01724 0.00001 0.00018 -0.00002 0.00016 2.01740 A38 2.06540 -0.00000 0.00002 -0.00002 0.00000 2.06540 A39 2.18097 -0.00000 -0.00019 0.00007 -0.00012 2.18086 A40 2.15380 -0.00001 -0.00028 0.00006 -0.00021 2.15359 A41 2.06068 0.00001 -0.00009 0.00006 -0.00003 2.06065 A42 2.12924 -0.00002 -0.00010 -0.00003 -0.00013 2.12911 A43 2.08472 0.00000 0.00023 -0.00004 0.00019 2.08491 A44 2.18398 -0.00001 -0.00001 -0.00000 -0.00002 2.18396 A45 2.03196 0.00001 -0.00007 0.00002 -0.00005 2.03191 A46 2.12885 -0.00000 0.00009 0.00004 0.00013 2.12898 A47 1.93513 0.00001 -0.00018 0.00006 -0.00012 1.93501 A48 1.94935 -0.00000 0.00002 -0.00005 -0.00004 1.94932 A49 1.99295 -0.00001 0.00008 -0.00009 -0.00001 1.99294 A50 2.19242 0.00001 -0.00000 0.00004 0.00003 2.19246 A51 2.09774 0.00000 -0.00008 0.00005 -0.00003 2.09772 A52 1.93205 -0.00002 0.00004 -0.00007 -0.00003 1.93202 A53 2.10074 0.00001 -0.00014 0.00008 -0.00006 2.10067 A54 2.25039 0.00001 0.00010 -0.00001 0.00009 2.25048 A55 1.99677 0.00000 -0.00003 0.00001 -0.00001 1.99676 A56 2.07861 0.00000 -0.00002 0.00001 -0.00001 2.07860 A57 2.20778 -0.00000 0.00005 -0.00003 0.00002 2.20780 A58 2.11625 0.00000 0.00003 0.00000 0.00003 2.11628 A59 2.08749 -0.00000 0.00000 -0.00001 -0.00001 2.08749 A60 2.07944 -0.00000 -0.00003 0.00001 -0.00002 2.07942 A61 2.10645 0.00000 0.00002 -0.00000 0.00002 2.10647 A62 2.10093 -0.00001 -0.00000 -0.00002 -0.00002 2.10091 A63 2.07578 0.00000 -0.00002 0.00002 0.00000 2.07578 A64 2.08700 0.00001 0.00002 0.00001 0.00003 2.08703 A65 2.10226 0.00000 -0.00000 0.00002 0.00002 2.10228 A66 2.09391 -0.00001 -0.00002 -0.00003 -0.00004 2.09387 A67 2.10021 -0.00001 -0.00004 -0.00002 -0.00006 2.10016 A68 2.09085 0.00001 0.00004 0.00000 0.00004 2.09089 A69 2.09212 0.00000 0.00000 0.00002 0.00002 2.09214 A70 2.08721 0.00001 0.00002 0.00002 0.00004 2.08725 A71 2.09343 -0.00001 -0.00000 -0.00003 -0.00003 2.09340 A72 2.10254 -0.00000 -0.00002 0.00001 -0.00001 2.10253 A73 2.10603 -0.00000 0.00001 -0.00001 -0.00001 2.10603 A74 2.07844 -0.00000 0.00001 -0.00002 -0.00001 2.07843 A75 2.09871 0.00001 -0.00002 0.00003 0.00002 2.09873 A76 3.14186 -0.00001 0.00005 -0.00008 -0.00003 3.14183 A77 3.14151 0.00000 0.00018 -0.00043 -0.00025 3.14126 D1 0.00857 0.00000 -0.00008 0.00017 0.00008 0.00865 D2 3.13729 0.00000 0.00003 0.00012 0.00015 3.13744 D3 -0.00969 -0.00000 0.00010 -0.00018 -0.00008 -0.00977 D4 3.12788 0.00000 0.00013 -0.00002 0.00012 3.12800 D5 -0.89972 0.00001 0.00049 0.00023 0.00073 -0.89900 D6 1.64306 0.00001 0.00042 0.00030 0.00072 1.64378 D7 2.86263 0.00000 0.00025 0.00031 0.00056 2.86319 D8 -0.00669 0.00000 0.00012 -0.00024 -0.00012 -0.00681 D9 3.13458 -0.00000 0.00004 -0.00009 -0.00005 3.13453 D10 0.00538 0.00000 -0.00009 0.00038 0.00029 0.00568 D11 -3.13135 0.00000 -0.00002 0.00003 0.00001 -3.13134 D12 -0.00144 0.00000 0.00004 0.00024 0.00028 -0.00116 D13 3.13445 -0.00000 -0.00047 0.00010 -0.00037 3.13408 D14 0.00513 -0.00000 -0.00010 0.00001 -0.00009 0.00504 D15 -3.13615 -0.00000 -0.00002 -0.00014 -0.00016 -3.13631 D16 -0.00266 -0.00000 0.00003 -0.00041 -0.00038 -0.00303 D17 3.13432 -0.00000 -0.00004 -0.00007 -0.00011 3.13421 D18 -3.13779 0.00000 0.00060 -0.00025 0.00035 -3.13744 D19 -0.00081 0.00000 0.00054 0.00008 0.00062 -0.00019 D20 -0.82605 0.00000 -0.00031 -0.00025 -0.00056 -0.82661 D21 -2.97922 0.00000 -0.00035 -0.00027 -0.00063 -2.97985 D22 1.22700 -0.00000 -0.00032 -0.00028 -0.00060 1.22641 D23 2.30850 -0.00001 -0.00093 -0.00042 -0.00135 2.30715 D24 0.15533 -0.00001 -0.00098 -0.00044 -0.00142 0.15391 D25 -1.92163 -0.00001 -0.00094 -0.00045 -0.00139 -1.92302 D26 -0.00487 -0.00000 0.00004 -0.00011 -0.00006 -0.00493 D27 -3.13436 -0.00000 -0.00006 -0.00006 -0.00013 -3.13449 D28 -0.00293 -0.00000 0.00004 -0.00004 0.00000 -0.00293 D29 -3.13768 -0.00000 -0.00002 -0.00001 -0.00003 -3.13771 D30 1.20841 -0.00001 -0.00007 -0.00002 -0.00008 1.20833 D31 -1.29174 -0.00000 0.00003 -0.00002 0.00001 -1.29173 D32 -2.59585 -0.00000 0.00014 -0.00006 0.00008 -2.59577 D33 -2.96590 -0.00001 -0.00003 -0.00001 -0.00003 -2.96593 D34 0.81713 -0.00000 0.00008 -0.00001 0.00006 0.81719 D35 -0.48697 -0.00000 0.00018 -0.00005 0.00013 -0.48684 D36 -0.86366 -0.00000 -0.00002 0.00001 -0.00001 -0.86367 D37 2.91937 0.00000 0.00008 0.00000 0.00009 2.91946 D38 1.61527 0.00000 0.00019 -0.00004 0.00015 1.61542 D39 -0.04046 0.00001 -0.00037 0.00010 -0.00027 -0.04072 D40 -2.56039 0.00000 0.00013 -0.00000 0.00013 -2.56026 D41 2.45076 0.00000 -0.00044 0.00012 -0.00032 2.45045 D42 -0.06917 -0.00000 0.00005 0.00002 0.00008 -0.06909 D43 0.07427 0.00001 0.00036 0.00011 0.00048 0.07475 D44 2.66924 0.00001 0.00022 0.00002 0.00024 2.66948 D45 -2.39679 0.00001 0.00014 0.00018 0.00032 -2.39646 D46 0.19818 0.00000 0.00001 0.00008 0.00009 0.19827 D47 -2.87016 -0.00000 0.00106 -0.00019 0.00087 -2.86929 D48 0.28617 -0.00000 0.00098 -0.00018 0.00080 0.28697 D49 -0.28137 0.00000 0.00053 -0.00006 0.00047 -0.28090 D50 2.87496 0.00000 0.00045 -0.00005 0.00040 2.87537 D51 2.29904 0.00000 0.00119 -0.00017 0.00102 2.30006 D52 -0.82781 0.00000 0.00111 -0.00016 0.00095 -0.82686 D53 0.06224 0.00000 -0.00139 0.00026 -0.00113 0.06111 D54 3.06653 0.00000 -0.00102 0.00014 -0.00089 3.06564 D55 -2.48398 0.00000 -0.00082 0.00017 -0.00065 -2.48462 D56 0.52031 0.00000 -0.00045 0.00005 -0.00040 0.51991 D57 1.22961 0.00000 -0.00154 0.00030 -0.00124 1.22837 D58 -2.04929 0.00000 -0.00118 0.00018 -0.00100 -2.05029 D59 -0.20645 -0.00001 -0.00049 0.00002 -0.00047 -0.20692 D60 -2.55875 -0.00000 -0.00039 -0.00001 -0.00041 -2.55916 D61 2.32193 -0.00000 0.00025 -0.00011 0.00014 2.32207 D62 -0.03037 -0.00000 0.00035 -0.00014 0.00021 -0.03016 D63 3.13394 -0.00000 0.00004 -0.00017 -0.00013 3.13381 D64 -0.21010 0.00000 -0.00014 0.00005 -0.00009 -0.21020 D65 -0.02250 -0.00000 0.00012 -0.00019 -0.00006 -0.02256 D66 2.91664 -0.00000 -0.00006 0.00003 -0.00002 2.91662 D67 -2.83331 0.00000 -0.00050 0.00019 -0.00030 -2.83361 D68 0.50896 -0.00000 -0.00055 0.00002 -0.00052 0.50843 D69 0.50662 -0.00000 -0.00030 -0.00003 -0.00033 0.50628 D70 -2.43430 -0.00001 -0.00035 -0.00020 -0.00056 -2.43485 D71 -0.27101 0.00001 0.00039 0.00002 0.00042 -0.27059 D72 2.65484 0.00002 0.00048 0.00020 0.00067 2.65551 D73 2.74688 -0.00001 0.00040 -0.00016 0.00024 2.74713 D74 -0.25181 -0.00001 0.00002 -0.00004 -0.00002 -0.25183 D75 -0.11650 -0.00000 -0.00030 -0.00035 -0.00065 -0.11715 D76 3.01151 -0.00000 -0.00018 -0.00039 -0.00058 3.01094 D77 1.20313 -0.00001 0.00003 -0.00035 -0.00032 1.20281 D78 -1.95204 -0.00000 0.00015 -0.00040 -0.00025 -1.95229 D79 -2.73337 -0.00000 -0.00014 -0.00027 -0.00042 -2.73378 D80 0.39465 -0.00000 -0.00003 -0.00032 -0.00035 0.39430 D81 0.00933 0.00000 -0.00010 0.00016 0.00006 0.00939 D82 -3.13971 0.00000 -0.00003 0.00013 0.00010 -3.13961 D83 -3.12781 -0.00000 -0.00014 -0.00002 -0.00016 -3.12796 D84 0.00634 -0.00000 -0.00007 -0.00005 -0.00012 0.00622 D85 -3.02322 -0.00001 -0.00083 -0.00040 -0.00123 -3.02445 D86 0.11926 -0.00000 -0.00086 -0.00033 -0.00120 0.11806 D87 0.12613 -0.00001 -0.00090 -0.00037 -0.00127 0.12486 D88 -3.01457 -0.00001 -0.00093 -0.00030 -0.00124 -3.01581 D89 -3.13373 -0.00000 -0.00008 0.00003 -0.00006 -3.13379 D90 0.01622 -0.00000 -0.00012 -0.00002 -0.00014 0.01608 D91 0.00697 -0.00000 -0.00005 -0.00004 -0.00009 0.00688 D92 -3.12626 -0.00000 -0.00009 -0.00009 -0.00018 -3.12644 D93 3.13525 0.00000 0.00007 -0.00003 0.00004 3.13528 D94 -0.00501 -0.00000 0.00005 -0.00002 0.00003 -0.00499 D95 -0.00547 0.00000 0.00004 0.00003 0.00007 -0.00540 D96 3.13745 0.00000 0.00002 0.00005 0.00006 3.13751 D97 -0.00360 0.00000 0.00003 0.00002 0.00005 -0.00355 D98 -3.14108 -0.00000 0.00001 -0.00001 -0.00000 -3.14108 D99 3.12975 0.00000 0.00006 0.00007 0.00013 3.12988 D100 -0.00773 0.00000 0.00004 0.00004 0.00008 -0.00764 D101 -0.00134 -0.00000 0.00001 0.00001 0.00002 -0.00132 D102 -3.14069 -0.00000 -0.00001 0.00000 -0.00000 -3.14069 D103 3.13616 0.00000 0.00003 0.00004 0.00007 3.13622 D104 -0.00319 0.00000 0.00001 0.00003 0.00004 -0.00315 D105 0.00281 -0.00000 -0.00002 -0.00002 -0.00004 0.00277 D106 -3.14008 -0.00000 -0.00001 -0.00003 -0.00003 -3.14011 D107 -3.14102 0.00000 -0.00000 -0.00001 -0.00002 -3.14104 D108 -0.00073 -0.00000 0.00001 -0.00002 -0.00001 -0.00074 D109 0.00064 -0.00000 -0.00000 -0.00001 -0.00001 0.00063 D110 3.14089 -0.00000 0.00002 -0.00002 -0.00000 3.14089 D111 -3.13965 0.00000 -0.00002 0.00000 -0.00001 -3.13966 D112 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007544 0.000006 NO RMS Displacement 0.001271 0.000004 NO Predicted change in Energy=-8.191983D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629403 5.306262 7.291242 2 9 0 -1.108816 7.936118 3.832853 3 9 0 3.897523 9.618002 3.887422 4 8 0 3.107068 5.624138 4.902274 5 1 0 3.249191 5.387591 3.964117 6 7 0 5.263821 7.452460 0.954140 7 7 0 4.346340 6.051545 2.458353 8 7 0 4.951990 7.083054 3.084919 9 7 0 2.052007 7.542238 8.479497 10 7 0 -0.384770 9.408324 15.451211 11 6 0 4.556853 6.318886 1.182096 12 6 0 5.490355 7.907597 2.174767 13 6 0 4.937836 7.166646 4.537398 14 6 0 3.536212 6.924960 5.063339 15 6 0 2.420078 8.007526 4.926330 16 6 0 1.063220 7.516399 4.590665 17 6 0 0.120876 8.370660 4.148428 18 6 0 0.354068 9.801125 4.251407 19 6 0 1.643188 10.185138 4.200836 20 6 0 2.665453 9.346108 4.365565 21 6 0 3.072074 7.576673 6.296303 22 6 0 2.289149 6.918770 7.363106 23 6 0 0.994142 5.527719 8.867787 24 6 0 1.317941 6.766491 9.349982 25 6 0 0.951734 7.318165 10.668158 26 6 0 0.328650 6.524701 11.640787 27 6 0 -0.018639 7.057415 12.871956 28 6 0 0.260494 8.401664 13.146951 29 6 0 0.887381 9.203714 12.187236 30 6 0 1.228871 8.660291 10.957811 31 6 0 -0.096837 8.959095 14.423437 32 1 0 4.187346 5.674351 0.397749 33 1 0 6.022083 8.808451 2.444829 34 1 0 0.830076 6.466329 4.716611 35 1 0 -0.475747 10.439867 4.548757 36 1 0 3.701646 8.368106 6.690741 37 1 0 0.422521 4.742993 9.341250 38 1 0 0.117527 5.479496 11.442947 39 1 0 -0.500077 6.439939 13.621696 40 1 0 1.101814 10.243471 12.407340 41 1 0 1.714066 9.271880 10.206584 42 1 0 5.327575 8.139816 4.824929 43 1 0 5.579311 6.381822 4.947196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135604 0.000000 3 F 5.943186 5.281585 0.000000 4 O 2.826961 4.925707 4.195914 0.000000 5 H 3.701363 5.050192 4.280490 0.977902 0.000000 6 N 7.614067 7.009380 3.893647 4.856141 4.169218 7 N 5.594105 5.932924 3.868242 2.773305 1.977851 8 N 5.647099 6.166076 2.860398 2.972365 2.558732 9 N 2.567126 5.633582 5.366738 4.193899 5.144357 10 N 9.352481 11.733621 12.333013 11.738529 12.701390 11 C 6.849601 6.460786 4.317137 4.052688 3.211998 12 C 6.917529 6.804346 2.897548 4.281768 3.817725 13 C 4.689394 6.135998 2.741143 2.421606 2.518971 14 C 3.349575 4.910480 2.960710 1.379218 1.911589 15 C 3.676248 3.695116 2.419878 2.480539 2.911588 16 C 3.535305 2.338415 3.597855 2.802689 3.114940 17 C 4.641494 1.341848 3.985856 4.126622 4.326549 18 C 5.574125 2.406962 3.566804 5.044786 5.286167 19 C 5.775312 3.573098 2.345612 4.841248 5.064755 20 C 5.094442 4.064106 1.349275 3.786309 4.021413 21 C 2.868095 4.865966 3.263602 2.399362 3.203521 22 C 1.743734 5.004383 4.685414 2.898406 3.849587 23 C 1.714087 5.964342 7.068527 4.494335 5.399154 24 C 2.543165 6.139698 6.680189 4.928291 5.885460 25 C 3.988803 7.165831 7.742436 6.384404 7.345039 26 C 4.700541 8.063636 9.078548 7.344261 8.291793 27 C 6.076754 9.146911 10.129896 8.679871 9.634138 28 C 6.763487 9.425718 10.022292 9.153815 10.116392 29 C 6.301705 8.682587 8.838523 8.414930 9.368064 30 C 4.985345 7.533541 7.617698 7.029608 7.981480 31 C 8.197030 10.687893 11.287014 10.584871 11.547680 32 H 7.361984 6.705584 5.273916 4.632522 3.698830 33 H 7.419480 7.316918 2.692620 4.967514 4.658267 34 H 2.934860 2.588553 4.475470 2.434841 2.753550 35 H 6.189247 2.679935 4.498702 6.012719 6.304162 36 H 3.745621 5.612012 3.075582 3.328888 4.064808 37 H 2.444661 6.548547 8.098493 5.261912 6.108938 38 H 4.421814 8.090269 9.407528 7.192961 8.108556 39 H 6.774552 9.921218 11.144284 9.471291 10.413130 40 H 7.129434 9.150551 8.988671 9.037991 9.973906 41 H 4.922653 7.097702 6.694707 6.586515 7.510839 42 H 5.271452 6.515584 2.260311 3.356377 3.554634 43 H 4.717325 6.956194 3.797946 2.586134 2.717426 6 7 8 9 10 6 N 0.000000 7 N 2.250997 0.000000 8 N 2.184929 1.350336 0.000000 9 N 8.182591 6.613645 6.141842 0.000000 10 N 15.681105 14.229045 13.667958 7.617411 0.000000 11 C 1.355270 1.320840 2.088258 7.811716 15.413368 12 C 1.322270 2.198664 1.340927 7.190643 14.595658 13 C 3.609390 2.432231 1.454952 4.899920 12.347735 14 C 4.488697 2.864457 2.437943 3.775451 11.377569 15 C 4.916632 3.691512 3.264357 3.602356 10.981918 16 C 5.556388 4.179883 4.192564 4.012653 11.118791 17 C 6.123435 5.107758 5.111619 4.813908 11.361572 18 C 6.363480 5.763040 5.467129 5.085501 11.231019 19 C 5.578311 5.237353 4.670799 5.045691 11.458053 20 C 4.687775 4.161368 3.462617 4.533729 11.497794 21 C 5.775629 4.321994 3.753763 2.409991 9.955755 22 C 7.085785 5.388944 5.041885 1.300491 8.874974 23 C 9.195683 7.252066 7.178105 2.308275 7.765434 24 C 9.302187 7.561541 7.249658 1.377817 6.863199 25 C 10.628936 8.973772 8.576879 2.459888 5.388191 26 C 11.807669 10.034082 9.741145 3.741536 4.831520 27 C 13.042039 11.336134 10.976972 4.880197 3.509043 28 C 13.213588 11.681752 11.180043 5.072796 2.596024 29 C 12.182059 10.795912 10.191684 4.226604 3.509098 30 C 10.854175 9.421516 8.850522 2.840711 4.832601 31 C 14.574929 13.090413 12.552776 6.477302 1.158029 32 H 2.151752 2.100867 3.128898 8.565239 16.169524 33 H 2.153097 3.226272 2.128804 7.333622 14.511153 34 H 5.898028 4.199510 4.475818 4.100001 11.196554 35 H 7.401927 6.846874 6.547622 5.498774 10.951523 36 H 6.015595 4.867771 4.026993 2.569633 9.722483 37 H 10.055993 8.030126 8.070542 3.351658 7.729725 38 H 11.848713 9.946509 9.787751 4.096237 5.635084 39 H 13.954020 12.176158 11.881174 5.845546 3.488801 40 H 12.501513 11.273044 10.569750 4.860810 3.488918 41 H 10.075652 8.794004 8.123622 2.467528 5.650649 42 H 3.931861 3.305205 2.070132 4.943916 12.130864 43 H 4.146118 2.797078 2.086465 5.124996 12.452482 11 12 13 14 15 11 C 0.000000 12 C 2.093043 0.000000 13 C 3.481652 2.536989 0.000000 14 C 4.058704 3.623272 1.516436 0.000000 15 C 4.629968 4.124038 2.682807 1.560922 0.000000 16 C 5.025719 5.058569 3.890734 2.586292 1.481533 17 C 5.717237 5.739431 4.980366 3.819899 2.454246 18 C 6.261794 5.854855 5.294639 4.365501 2.817963 19 C 5.705273 4.908446 4.480990 3.867326 2.423199 20 C 4.782880 3.853437 3.153300 2.665908 1.471892 21 C 5.471902 4.790058 2.596717 1.469815 1.577200 22 C 6.611144 6.176112 3.880929 2.616130 2.672155 23 C 8.508155 8.406918 6.082028 4.784164 4.870094 24 C 8.798026 8.378238 6.035290 4.829197 4.724783 25 C 10.197099 9.648016 7.314246 6.184508 5.966561 26 C 11.282920 10.870194 8.492044 7.328812 7.187264 27 C 12.575110 12.062407 9.697599 8.580735 8.365586 28 C 12.882330 12.164883 9.875586 8.846229 8.508687 29 C 11.954094 11.095801 8.892460 7.934667 7.516700 30 C 10.588780 9.791254 7.563670 6.563536 6.182544 31 C 14.281479 13.503787 11.238085 10.244422 9.870937 32 H 1.080351 3.137358 4.463953 4.873984 5.392122 33 H 3.152670 1.080373 2.872274 4.072307 4.446770 34 H 5.138424 5.500584 4.170882 2.766538 2.224269 35 H 7.324203 6.902362 6.326214 5.358655 3.800611 36 H 5.939348 4.879095 2.758361 2.181394 2.210335 37 H 9.281591 9.330387 7.024183 5.723335 5.842852 38 H 11.211479 10.984631 8.588857 7.380798 7.359279 39 H 13.428732 13.002749 10.612420 9.474827 9.305591 40 H 12.383286 11.376341 9.279973 8.418620 7.918508 41 H 9.911761 8.979516 6.853055 5.939800 5.475229 42 H 4.144881 2.665292 1.087028 2.177544 2.912271 43 H 3.901969 3.165796 1.093331 2.117249 3.553041 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416189 1.453001 0.000000 19 C 2.758714 2.369074 1.346052 0.000000 20 C 2.442469 2.733773 2.358511 1.332717 0.000000 21 C 2.635968 3.735418 4.064153 3.638239 2.650280 22 C 3.089739 4.140476 4.662101 4.591991 3.875413 23 C 4.717350 5.578284 6.323184 6.625198 6.135419 24 C 4.824764 5.573373 6.011117 6.189236 5.771882 25 C 6.081748 6.656197 6.906301 7.108017 6.839011 26 C 7.157323 7.719208 8.083226 8.395217 8.145541 27 C 8.364261 8.822926 9.054321 9.366571 9.208754 28 C 8.639334 8.999660 9.005441 9.226354 9.153608 29 C 7.783691 8.118124 7.976133 8.081894 8.022490 30 C 6.471204 6.905015 6.858764 6.939275 6.781727 31 C 10.005524 10.294147 10.216777 10.441860 10.437472 32 H 5.543811 6.154174 6.824585 6.425217 5.616183 33 H 5.555567 6.157771 6.031212 4.914625 3.904518 34 H 1.082989 2.110041 3.400568 3.841447 3.432924 35 H 3.304065 2.190397 1.088578 2.162365 3.331217 36 H 3.478076 4.391500 4.382941 3.706546 2.727018 37 H 5.538080 6.341636 7.176063 7.584908 7.139807 38 H 7.210901 7.846582 8.393491 8.770342 8.457657 39 H 9.228336 9.687934 9.991469 10.362080 10.205016 40 H 8.278817 8.525214 8.202075 8.224548 8.241382 41 H 5.919785 6.328641 6.131381 6.075202 5.918459 42 H 4.316046 5.255536 5.274908 4.259993 2.958555 43 H 4.670059 5.864130 6.283225 5.524068 4.197124 21 22 23 24 25 21 C 0.000000 22 C 1.477795 0.000000 23 C 3.889543 2.424073 0.000000 24 C 3.613631 2.216779 1.368179 0.000000 25 C 4.865777 3.587697 2.539455 1.475141 0.000000 26 C 6.098895 4.722012 3.020990 2.506979 1.401365 27 C 7.284322 5.974323 4.404437 3.778278 2.422052 28 C 7.450971 6.306130 5.206635 4.267196 2.792167 29 C 6.490241 5.518890 4.954097 3.765029 2.422196 30 C 5.128478 4.132674 3.773103 2.485865 1.400717 31 C 8.831953 7.726845 6.620410 5.705178 4.230162 32 H 6.297269 7.325839 9.053153 9.464076 10.892778 33 H 5.005365 6.457177 8.791915 8.601144 9.775097 34 H 2.958859 3.055738 4.259128 4.668644 6.013430 35 H 4.882502 5.288037 6.704013 6.305773 7.016395 36 H 1.085499 2.132557 4.487527 3.913921 4.948155 37 H 4.931690 3.483009 1.080144 2.212780 2.944870 38 H 6.294081 4.840719 2.720704 2.734567 2.162615 39 H 8.228840 6.868697 5.066013 4.653962 3.406232 40 H 6.952590 6.156922 5.897316 4.635033 3.406565 41 H 4.473054 3.735400 4.040966 2.677247 2.147371 42 H 2.751247 4.143106 6.476603 6.199943 7.346184 43 H 3.087717 4.117050 6.092971 6.139362 7.417588 26 27 28 29 30 26 C 0.000000 27 C 1.385702 0.000000 28 C 2.407523 1.400194 0.000000 29 C 2.790681 2.428234 1.399045 0.000000 30 C 2.416112 2.790958 2.407691 1.386870 0.000000 31 C 3.721620 2.455524 1.437996 2.455427 3.722546 32 H 11.917152 13.236654 13.616187 12.741199 11.365884 33 H 11.054244 12.177086 12.161282 11.019794 9.770757 34 H 6.942553 8.220666 8.668367 7.956557 6.627601 35 H 8.140790 8.995864 8.867089 7.857006 6.866483 36 H 6.267231 7.332520 7.316099 6.231354 4.940433 37 H 2.910527 4.244650 5.281618 5.311663 4.313780 38 H 1.084513 2.133175 3.385725 3.875106 3.404101 39 H 2.148947 1.084052 2.156899 3.408984 3.874984 40 H 3.874871 3.409140 2.155712 1.084214 2.150287 41 H 3.394599 3.874317 3.393509 2.147332 1.083419 42 H 8.605449 9.721535 9.746790 8.663184 7.394763 43 H 8.508467 9.726011 9.980258 9.077194 7.761781 31 32 33 34 35 31 C 0.000000 32 H 15.028762 0.000000 33 H 13.451799 4.168858 0.000000 34 H 10.064568 5.527301 6.132166 0.000000 35 H 9.992275 7.854008 7.022095 4.185971 0.000000 36 H 8.635527 6.862504 4.858611 3.969869 5.131364 37 H 6.623736 9.748207 9.769526 4.952098 7.498616 38 H 4.586598 11.772757 11.265516 6.835581 8.513937 39 H 2.674236 14.051008 13.155636 9.003918 9.915555 40 H 2.674141 13.214674 11.203568 8.572511 8.017767 41 H 4.599897 10.736506 8.889241 6.228351 6.178226 42 H 11.055624 5.194089 2.567935 4.799978 6.248604 43 H 11.342845 4.809943 3.513746 4.755580 7.300014 36 37 38 39 40 36 H 0.000000 37 H 5.560512 0.000000 38 H 6.616150 2.247797 0.000000 39 H 8.331292 4.696066 2.459844 0.000000 40 H 6.554054 6.333845 4.959267 4.302042 0.000000 41 H 4.138651 4.788288 4.296476 4.958357 2.482371 42 H 2.485360 7.482988 8.832897 10.688041 8.931706 43 H 3.242051 6.970362 8.534639 10.592888 9.519141 41 42 43 41 H 0.000000 42 H 6.580367 0.000000 43 H 7.138187 1.780130 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276565 0.0637690 0.0618714 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2736530014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000437 -0.000277 0.000170 Rot= 1.000000 0.000004 -0.000005 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2150 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2492 1722. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371205 A.U. after 8 cycles NFock= 8 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 -0.000003391 0.000016271 -0.000000821 2 9 0.000016842 0.000017210 0.000003416 3 9 0.000024686 0.000000953 -0.000011270 4 8 -0.000011181 0.000015718 0.000008635 5 1 0.000003849 -0.000006966 -0.000021456 6 7 -0.000034465 -0.000002776 0.000050606 7 7 0.000011726 -0.000008308 -0.000014704 8 7 -0.000007315 0.000033124 0.000045001 9 7 0.000003201 -0.000002709 -0.000009335 10 7 0.000008967 -0.000012891 0.000003349 11 6 -0.000001356 -0.000013486 -0.000041876 12 6 0.000036739 0.000007522 -0.000031132 13 6 0.000006894 0.000008588 -0.000013182 14 6 -0.000014979 -0.000009538 0.000020006 15 6 0.000008706 0.000011320 -0.000028807 16 6 0.000013789 -0.000009213 0.000002195 17 6 -0.000028847 -0.000005381 -0.000000927 18 6 0.000007578 -0.000008035 0.000001235 19 6 0.000004956 0.000020314 0.000011588 20 6 -0.000028417 -0.000026668 0.000014261 21 6 0.000007147 0.000004500 0.000003152 22 6 0.000009747 0.000003448 -0.000001929 23 6 -0.000001848 -0.000014603 0.000006037 24 6 -0.000006186 -0.000002893 -0.000001218 25 6 -0.000002325 -0.000018347 -0.000002002 26 6 -0.000009483 0.000001423 0.000016248 27 6 0.000006145 -0.000022813 -0.000022881 28 6 0.000003386 0.000007811 0.000022481 29 6 0.000007052 -0.000015391 -0.000019623 30 6 0.000004807 0.000029409 0.000017513 31 6 -0.000012342 0.000007888 -0.000016425 32 1 -0.000003267 -0.000000205 -0.000000702 33 1 0.000000325 0.000001235 0.000002442 34 1 -0.000000448 0.000002031 0.000001171 35 1 -0.000007451 0.000000758 -0.000004160 36 1 -0.000003886 -0.000001549 0.000005051 37 1 0.000000127 -0.000001315 0.000003826 38 1 -0.000003045 -0.000003171 -0.000003312 39 1 -0.000001389 -0.000003903 0.000001925 40 1 0.000001201 0.000001628 0.000003421 41 1 -0.000001352 -0.000004384 0.000002241 42 1 0.000001806 0.000002164 0.000001457 43 1 -0.000006706 0.000001231 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050606 RMS 0.000014121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038329 RMS 0.000007596 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.09D-07 DEPred=-8.19D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.39D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00323 0.00917 0.01058 0.01147 Eigenvalues --- 0.01406 0.01445 0.01565 0.01704 0.01781 Eigenvalues --- 0.01787 0.01814 0.01864 0.01927 0.02032 Eigenvalues --- 0.02089 0.02105 0.02120 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02335 0.02356 0.02388 0.02499 0.02515 Eigenvalues --- 0.02522 0.02620 0.02909 0.02922 0.03500 Eigenvalues --- 0.03770 0.04739 0.05741 0.05838 0.06807 Eigenvalues --- 0.08321 0.09059 0.09186 0.11193 0.12589 Eigenvalues --- 0.12829 0.15688 0.15811 0.15966 0.15985 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16178 Eigenvalues --- 0.16373 0.17759 0.17969 0.20387 0.21027 Eigenvalues --- 0.21996 0.22435 0.22884 0.23134 0.23444 Eigenvalues --- 0.23806 0.24130 0.24339 0.24637 0.24680 Eigenvalues --- 0.24998 0.25081 0.25980 0.26188 0.26779 Eigenvalues --- 0.29805 0.30203 0.30341 0.31829 0.33020 Eigenvalues --- 0.33386 0.34020 0.34262 0.34589 0.34964 Eigenvalues --- 0.35003 0.35109 0.35231 0.35303 0.35394 Eigenvalues --- 0.35435 0.35449 0.35624 0.35652 0.35698 Eigenvalues --- 0.35948 0.35968 0.36572 0.40236 0.41901 Eigenvalues --- 0.42486 0.42995 0.44303 0.45735 0.46440 Eigenvalues --- 0.46829 0.47773 0.48004 0.48717 0.49804 Eigenvalues --- 0.50730 0.51511 0.51733 0.53180 0.54370 Eigenvalues --- 0.55192 0.56905 0.57996 0.60507 0.62309 Eigenvalues --- 0.64001 0.65162 1.29908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.21775185D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53036 0.24610 -1.30379 0.52733 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00116948 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29518 -0.00000 -0.00008 0.00002 -0.00006 3.29512 R2 3.23915 0.00000 0.00003 -0.00001 0.00002 3.23917 R3 2.53573 -0.00002 0.00001 -0.00001 -0.00000 2.53573 R4 2.54976 0.00003 0.00003 0.00001 0.00005 2.54981 R5 1.84797 0.00002 0.00013 -0.00004 0.00009 1.84805 R6 2.60634 -0.00000 -0.00009 0.00001 -0.00008 2.60626 R7 2.56109 -0.00001 -0.00010 0.00005 -0.00005 2.56104 R8 2.49873 -0.00001 -0.00001 -0.00003 -0.00004 2.49869 R9 2.55177 0.00003 0.00006 -0.00002 0.00004 2.55180 R10 2.49603 0.00000 0.00005 -0.00003 0.00002 2.49604 R11 2.53398 0.00001 0.00004 0.00000 0.00004 2.53403 R12 2.74946 -0.00001 -0.00002 -0.00002 -0.00004 2.74942 R13 2.45757 -0.00000 0.00000 -0.00000 0.00000 2.45757 R14 2.60370 0.00001 -0.00004 0.00004 0.00000 2.60370 R15 2.18836 -0.00000 -0.00001 0.00000 -0.00001 2.18835 R16 2.04157 0.00000 0.00001 -0.00001 0.00001 2.04157 R17 2.04161 0.00000 -0.00000 0.00001 0.00000 2.04161 R18 2.86565 0.00001 -0.00000 0.00002 0.00001 2.86566 R19 2.05419 0.00000 0.00000 -0.00001 -0.00001 2.05418 R20 2.06610 -0.00000 0.00001 -0.00000 0.00000 2.06610 R21 2.94971 -0.00001 0.00028 -0.00012 0.00016 2.94987 R22 2.77755 -0.00000 -0.00003 0.00001 -0.00002 2.77753 R23 2.79969 -0.00000 -0.00005 0.00001 -0.00004 2.79965 R24 2.78147 -0.00002 -0.00007 -0.00000 -0.00007 2.78140 R25 2.98048 0.00001 0.00001 0.00001 0.00002 2.98049 R26 2.54472 0.00001 0.00004 -0.00001 0.00003 2.54474 R27 2.04655 -0.00000 -0.00001 0.00001 -0.00000 2.04655 R28 2.74577 -0.00000 -0.00010 0.00004 -0.00007 2.74571 R29 2.54367 0.00001 0.00005 -0.00001 0.00004 2.54371 R30 2.05711 0.00000 0.00002 -0.00001 0.00001 2.05712 R31 2.51847 0.00001 0.00004 -0.00001 0.00003 2.51850 R32 2.79263 -0.00000 -0.00001 0.00001 0.00001 2.79263 R33 2.05130 -0.00000 0.00001 -0.00000 0.00001 2.05130 R34 2.58548 -0.00000 0.00002 -0.00002 0.00000 2.58549 R35 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04118 R36 2.78761 -0.00000 0.00001 -0.00001 0.00000 2.78761 R37 2.64820 0.00000 0.00001 -0.00000 0.00000 2.64820 R38 2.64697 0.00002 0.00001 0.00000 0.00002 2.64699 R39 2.61860 -0.00002 -0.00004 0.00000 -0.00004 2.61856 R40 2.04943 0.00000 0.00001 0.00000 0.00001 2.04944 R41 2.64598 0.00002 0.00002 0.00000 0.00002 2.64601 R42 2.04856 0.00000 0.00002 -0.00001 0.00001 2.04857 R43 2.64381 0.00000 -0.00001 0.00000 -0.00000 2.64381 R44 2.71742 -0.00001 -0.00000 -0.00001 -0.00001 2.71741 R45 2.62080 -0.00002 -0.00001 -0.00001 -0.00002 2.62078 R46 2.04887 0.00000 0.00002 -0.00000 0.00002 2.04888 R47 2.04737 -0.00000 -0.00001 0.00000 -0.00000 2.04736 A1 1.55364 0.00001 -0.00001 0.00006 0.00005 1.55369 A2 1.87021 0.00000 0.00006 -0.00002 0.00004 1.87025 A3 1.79466 0.00004 0.00017 -0.00007 0.00010 1.79476 A4 1.79492 0.00002 0.00012 -0.00011 0.00001 1.79492 A5 1.91224 -0.00001 -0.00009 0.00009 0.00000 1.91224 A6 2.09757 -0.00001 0.00001 -0.00009 -0.00009 2.09748 A7 2.27335 0.00002 0.00008 0.00001 0.00009 2.27344 A8 1.94935 0.00000 -0.00002 0.00004 0.00003 1.94938 A9 1.99869 -0.00003 -0.00016 0.00011 -0.00005 1.99864 A10 2.15953 0.00002 0.00008 -0.00003 0.00005 2.15957 A11 2.12497 0.00001 0.00008 -0.00008 0.00000 2.12497 A12 1.92424 -0.00001 -0.00005 -0.00001 -0.00006 1.92418 A13 2.21691 0.00001 -0.00004 0.00004 -0.00001 2.21691 A14 2.14202 0.00001 0.00009 -0.00003 0.00006 2.14208 A15 1.92418 -0.00001 -0.00005 0.00002 -0.00002 1.92415 A16 1.88810 0.00001 0.00006 -0.00003 0.00003 1.88813 A17 1.90417 0.00000 -0.00002 -0.00002 -0.00003 1.90413 A18 1.96312 0.00000 0.00002 0.00000 0.00003 1.96315 A19 1.87328 0.00000 -0.00002 0.00001 -0.00001 1.87327 A20 1.91043 -0.00000 -0.00000 0.00001 0.00001 1.91044 A21 1.97949 0.00001 0.00003 0.00001 0.00004 1.97953 A22 2.00577 -0.00000 -0.00006 -0.00004 -0.00010 2.00567 A23 2.00193 0.00000 0.00002 0.00004 0.00006 2.00199 A24 2.11757 -0.00001 0.00000 -0.00003 -0.00003 2.11754 A25 2.10847 -0.00001 0.00002 -0.00001 0.00002 2.10849 A26 2.03181 -0.00000 -0.00013 0.00004 -0.00009 2.03172 A27 2.14714 -0.00000 -0.00006 0.00001 -0.00005 2.14709 A28 1.94748 0.00001 0.00007 -0.00002 0.00005 1.94752 A29 2.07698 -0.00000 0.00008 -0.00003 0.00005 2.07703 A30 2.10650 -0.00000 0.00003 -0.00001 0.00003 2.10652 A31 2.10019 -0.00000 -0.00009 0.00003 -0.00006 2.10013 A32 2.08545 0.00000 0.00009 -0.00003 0.00006 2.08551 A33 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09744 A34 2.10959 0.00001 -0.00003 0.00003 0.00000 2.10959 A35 2.07437 -0.00001 -0.00008 0.00002 -0.00006 2.07431 A36 2.08169 -0.00000 0.00011 -0.00004 0.00007 2.08176 A37 2.01740 0.00001 0.00010 -0.00002 0.00008 2.01748 A38 2.06540 -0.00001 -0.00001 -0.00002 -0.00004 2.06537 A39 2.18086 0.00000 -0.00005 0.00004 -0.00001 2.18085 A40 2.15359 -0.00001 -0.00014 0.00003 -0.00012 2.15348 A41 2.06065 -0.00001 -0.00003 -0.00000 -0.00003 2.06062 A42 2.12911 0.00000 -0.00006 0.00000 -0.00006 2.12905 A43 2.08491 0.00001 0.00010 -0.00002 0.00009 2.08499 A44 2.18396 0.00000 -0.00008 0.00007 -0.00001 2.18395 A45 2.03191 0.00000 0.00002 -0.00002 0.00000 2.03191 A46 2.12898 0.00000 0.00012 -0.00002 0.00010 2.12908 A47 1.93501 0.00000 -0.00005 0.00004 -0.00002 1.93499 A48 1.94932 -0.00000 -0.00003 -0.00003 -0.00006 1.94926 A49 1.99294 -0.00001 0.00004 -0.00008 -0.00004 1.99291 A50 2.19246 -0.00000 -0.00002 0.00005 0.00003 2.19249 A51 2.09772 0.00001 -0.00002 0.00003 0.00001 2.09772 A52 1.93202 -0.00001 -0.00001 -0.00004 -0.00005 1.93198 A53 2.10067 0.00001 -0.00004 0.00004 0.00001 2.10068 A54 2.25048 0.00000 0.00005 -0.00001 0.00004 2.25052 A55 1.99676 0.00000 0.00000 0.00001 0.00001 1.99677 A56 2.07860 0.00000 -0.00001 0.00001 -0.00000 2.07860 A57 2.20780 -0.00001 0.00001 -0.00002 -0.00001 2.20779 A58 2.11628 -0.00000 0.00001 -0.00000 0.00001 2.11629 A59 2.08749 0.00000 0.00000 -0.00001 -0.00000 2.08748 A60 2.07942 0.00000 -0.00001 0.00001 -0.00000 2.07941 A61 2.10647 -0.00000 0.00001 -0.00001 0.00000 2.10647 A62 2.10091 0.00000 -0.00003 0.00001 -0.00001 2.10090 A63 2.07578 0.00000 0.00001 -0.00000 0.00001 2.07578 A64 2.08703 0.00000 0.00002 -0.00000 0.00002 2.08705 A65 2.10228 0.00000 0.00003 -0.00001 0.00002 2.10229 A66 2.09387 -0.00000 -0.00005 0.00002 -0.00003 2.09384 A67 2.10016 -0.00000 -0.00005 0.00002 -0.00003 2.10012 A68 2.09089 0.00000 0.00003 -0.00001 0.00001 2.09090 A69 2.09214 -0.00000 0.00002 -0.00001 0.00002 2.09216 A70 2.08725 0.00000 0.00005 -0.00002 0.00003 2.08728 A71 2.09340 -0.00000 -0.00004 0.00001 -0.00003 2.09337 A72 2.10253 0.00000 -0.00001 0.00001 -0.00000 2.10253 A73 2.10603 -0.00000 -0.00002 0.00001 -0.00001 2.10601 A74 2.07843 0.00000 -0.00002 0.00000 -0.00001 2.07841 A75 2.09873 0.00000 0.00004 -0.00001 0.00003 2.09876 A76 3.14183 -0.00001 -0.00013 -0.00000 -0.00013 3.14171 A77 3.14126 0.00002 0.00008 0.00045 0.00053 3.14179 D1 0.00865 -0.00000 -0.00000 -0.00004 -0.00005 0.00860 D2 3.13744 -0.00000 0.00006 -0.00004 0.00003 3.13747 D3 -0.00977 0.00000 0.00003 0.00003 0.00006 -0.00971 D4 3.12800 0.00000 0.00010 0.00006 0.00016 3.12816 D5 -0.89900 0.00000 0.00055 0.00016 0.00071 -0.89829 D6 1.64378 -0.00000 0.00051 0.00007 0.00058 1.64436 D7 2.86319 0.00000 0.00043 0.00010 0.00054 2.86372 D8 -0.00681 0.00001 0.00006 -0.00003 0.00004 -0.00678 D9 3.13453 0.00000 0.00001 0.00012 0.00013 3.13465 D10 0.00568 -0.00001 0.00003 -0.00028 -0.00025 0.00543 D11 -3.13134 0.00000 -0.00005 0.00010 0.00005 -3.13129 D12 -0.00116 -0.00001 0.00014 -0.00046 -0.00033 -0.00149 D13 3.13408 -0.00001 -0.00027 -0.00024 -0.00051 3.13357 D14 0.00504 -0.00000 -0.00013 0.00030 0.00018 0.00522 D15 -3.13631 0.00000 -0.00007 0.00016 0.00009 -3.13622 D16 -0.00303 0.00001 -0.00011 0.00049 0.00038 -0.00266 D17 3.13421 0.00000 -0.00003 0.00013 0.00010 3.13431 D18 -3.13744 0.00001 0.00035 0.00023 0.00059 -3.13685 D19 -0.00019 -0.00000 0.00043 -0.00012 0.00031 0.00012 D20 -0.82661 -0.00000 -0.00039 -0.00032 -0.00071 -0.82732 D21 -2.97985 -0.00000 -0.00043 -0.00032 -0.00075 -2.98060 D22 1.22641 -0.00001 -0.00045 -0.00031 -0.00076 1.22565 D23 2.30715 0.00000 -0.00090 -0.00004 -0.00094 2.30621 D24 0.15391 0.00000 -0.00094 -0.00004 -0.00098 0.15293 D25 -1.92302 -0.00000 -0.00096 -0.00003 -0.00099 -1.92401 D26 -0.00493 0.00000 -0.00002 0.00004 0.00002 -0.00491 D27 -3.13449 0.00000 -0.00008 0.00003 -0.00005 -3.13453 D28 -0.00293 0.00000 0.00004 -0.00001 0.00003 -0.00291 D29 -3.13771 -0.00000 -0.00003 -0.00002 -0.00005 -3.13775 D30 1.20833 -0.00001 -0.00036 0.00006 -0.00030 1.20803 D31 -1.29173 0.00000 -0.00030 0.00016 -0.00014 -1.29187 D32 -2.59577 -0.00000 -0.00024 0.00014 -0.00010 -2.59587 D33 -2.96593 -0.00001 -0.00030 0.00004 -0.00026 -2.96620 D34 0.81719 0.00000 -0.00024 0.00014 -0.00010 0.81709 D35 -0.48684 -0.00000 -0.00018 0.00012 -0.00006 -0.48690 D36 -0.86367 -0.00000 -0.00030 0.00006 -0.00024 -0.86391 D37 2.91946 0.00000 -0.00024 0.00017 -0.00007 2.91938 D38 1.61542 0.00000 -0.00018 0.00014 -0.00004 1.61538 D39 -0.04072 0.00000 -0.00012 0.00012 0.00000 -0.04072 D40 -2.56026 0.00000 0.00008 0.00007 0.00015 -2.56011 D41 2.45045 0.00000 -0.00016 0.00004 -0.00012 2.45033 D42 -0.06909 -0.00000 0.00004 -0.00002 0.00003 -0.06906 D43 0.07475 0.00000 0.00034 -0.00002 0.00031 0.07506 D44 2.66948 0.00000 0.00012 0.00003 0.00015 2.66962 D45 -2.39646 -0.00000 0.00021 -0.00009 0.00012 -2.39634 D46 0.19827 -0.00000 -0.00001 -0.00004 -0.00005 0.19822 D47 -2.86929 -0.00000 0.00042 -0.00014 0.00029 -2.86901 D48 0.28697 0.00000 0.00046 -0.00016 0.00030 0.28728 D49 -0.28090 0.00000 0.00021 -0.00008 0.00013 -0.28077 D50 2.87537 0.00000 0.00025 -0.00010 0.00014 2.87551 D51 2.30006 0.00000 0.00052 -0.00017 0.00035 2.30041 D52 -0.82686 0.00000 0.00056 -0.00020 0.00036 -0.82650 D53 0.06111 0.00000 -0.00048 0.00027 -0.00021 0.06090 D54 3.06564 0.00000 -0.00033 0.00010 -0.00023 3.06541 D55 -2.48462 0.00000 -0.00023 0.00020 -0.00003 -2.48466 D56 0.51991 0.00000 -0.00008 0.00003 -0.00005 0.51986 D57 1.22837 0.00000 -0.00057 0.00030 -0.00027 1.22810 D58 -2.05029 0.00000 -0.00041 0.00013 -0.00028 -2.05057 D59 -0.20692 0.00000 -0.00014 0.00001 -0.00014 -0.20706 D60 -2.55916 -0.00000 -0.00017 0.00003 -0.00013 -2.55929 D61 2.32207 0.00000 0.00021 -0.00010 0.00011 2.32218 D62 -0.03016 0.00000 0.00019 -0.00007 0.00012 -0.03005 D63 3.13381 -0.00000 -0.00001 -0.00004 -0.00005 3.13375 D64 -0.21020 0.00000 -0.00003 0.00004 0.00002 -0.21018 D65 -0.02256 -0.00000 -0.00005 -0.00002 -0.00007 -0.02263 D66 2.91662 -0.00000 -0.00006 0.00006 -0.00000 2.91662 D67 -2.83361 0.00000 -0.00028 0.00013 -0.00015 -2.83376 D68 0.50843 -0.00000 -0.00047 0.00013 -0.00035 0.50809 D69 0.50628 -0.00000 -0.00027 0.00005 -0.00022 0.50607 D70 -2.43485 -0.00001 -0.00046 0.00004 -0.00042 -2.43527 D71 -0.27059 0.00000 0.00042 -0.00011 0.00031 -0.27029 D72 2.65551 0.00000 0.00063 -0.00011 0.00052 2.65603 D73 2.74713 -0.00000 -0.00006 -0.00011 -0.00017 2.74695 D74 -0.25183 -0.00000 -0.00023 0.00006 -0.00016 -0.25200 D75 -0.11715 -0.00000 -0.00065 -0.00011 -0.00076 -0.11791 D76 3.01094 0.00000 -0.00057 -0.00010 -0.00068 3.01026 D77 1.20281 -0.00001 -0.00046 -0.00016 -0.00062 1.20219 D78 -1.95229 -0.00001 -0.00039 -0.00015 -0.00054 -1.95283 D79 -2.73378 -0.00000 -0.00045 -0.00016 -0.00061 -2.73439 D80 0.39430 -0.00000 -0.00038 -0.00015 -0.00053 0.39377 D81 0.00939 -0.00000 -0.00004 -0.00002 -0.00006 0.00933 D82 -3.13961 -0.00000 0.00003 -0.00002 0.00002 -3.13960 D83 -3.12796 -0.00000 -0.00012 -0.00005 -0.00018 -3.12814 D84 0.00622 -0.00000 -0.00005 -0.00005 -0.00010 0.00613 D85 -3.02445 -0.00000 -0.00083 -0.00031 -0.00114 -3.02560 D86 0.11806 -0.00000 -0.00085 -0.00024 -0.00110 0.11697 D87 0.12486 -0.00001 -0.00091 -0.00031 -0.00122 0.12364 D88 -3.01581 -0.00001 -0.00093 -0.00025 -0.00118 -3.01699 D89 -3.13379 -0.00000 -0.00008 0.00004 -0.00004 -3.13383 D90 0.01608 -0.00000 -0.00013 0.00000 -0.00013 0.01595 D91 0.00688 -0.00000 -0.00006 -0.00002 -0.00008 0.00680 D92 -3.12644 -0.00000 -0.00011 -0.00006 -0.00017 -3.12661 D93 3.13528 0.00000 0.00007 -0.00004 0.00002 3.13530 D94 -0.00499 0.00000 0.00005 -0.00003 0.00002 -0.00497 D95 -0.00540 0.00000 0.00004 0.00002 0.00006 -0.00534 D96 3.13751 0.00000 0.00003 0.00003 0.00006 3.13757 D97 -0.00355 0.00000 0.00003 0.00002 0.00005 -0.00350 D98 -3.14108 -0.00000 0.00001 -0.00002 -0.00001 -3.14109 D99 3.12988 0.00000 0.00008 0.00006 0.00015 3.13003 D100 -0.00764 0.00000 0.00006 0.00002 0.00008 -0.00756 D101 -0.00132 -0.00000 0.00001 -0.00002 -0.00001 -0.00133 D102 -3.14069 -0.00000 -0.00000 -0.00004 -0.00004 -3.14073 D103 3.13622 0.00000 0.00004 0.00002 0.00006 3.13628 D104 -0.00315 -0.00000 0.00002 0.00000 0.00003 -0.00312 D105 0.00277 0.00000 -0.00003 0.00002 -0.00001 0.00276 D106 -3.14011 -0.00000 -0.00002 -0.00001 -0.00003 -3.14014 D107 -3.14104 0.00000 -0.00001 0.00004 0.00002 -3.14102 D108 -0.00074 0.00000 -0.00001 0.00001 0.00001 -0.00073 D109 0.00063 -0.00000 -0.00000 -0.00002 -0.00002 0.00061 D110 3.14089 -0.00000 0.00002 -0.00003 -0.00002 3.14087 D111 -3.13966 0.00000 -0.00001 0.00001 -0.00000 -3.13967 D112 0.00059 0.00000 0.00001 -0.00001 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005794 0.000006 NO RMS Displacement 0.001170 0.000004 NO Predicted change in Energy=-5.319411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628597 5.306784 7.291022 2 9 0 -1.108656 7.935184 3.831173 3 9 0 3.897241 9.618190 3.887458 4 8 0 3.107191 5.624443 4.902384 5 1 0 3.250098 5.387645 3.964362 6 7 0 5.263222 7.452604 0.954516 7 7 0 4.347691 6.050897 2.459105 8 7 0 4.952267 7.083237 3.085385 9 7 0 2.051758 7.542428 8.479584 10 7 0 -0.383131 9.407544 15.452228 11 6 0 4.557521 6.318328 1.182744 12 6 0 5.489737 7.908122 2.174981 13 6 0 4.937800 7.167218 4.537817 14 6 0 3.536117 6.925283 5.063510 15 6 0 2.419729 8.007656 4.926097 16 6 0 1.063140 7.516101 4.590067 17 6 0 0.120812 8.370057 4.147163 18 6 0 0.353614 9.800582 4.249705 19 6 0 1.642667 10.184978 4.199777 20 6 0 2.665007 9.346140 4.365158 21 6 0 3.071547 7.577086 6.296255 22 6 0 2.288672 6.919114 7.363057 23 6 0 0.993587 5.528029 8.867709 24 6 0 1.317649 6.766682 9.350035 25 6 0 0.951747 7.318199 10.668362 26 6 0 0.327405 6.525064 11.640452 27 6 0 -0.019532 7.057620 12.871766 28 6 0 0.261160 8.401412 13.147476 29 6 0 0.889263 9.203123 12.188276 30 6 0 1.230415 8.659871 10.958694 31 6 0 -0.095847 8.958694 14.424112 32 1 0 4.188509 5.673283 0.398582 33 1 0 6.020598 8.809583 2.444725 34 1 0 0.830128 6.466036 4.716275 35 1 0 -0.476605 10.439249 4.546107 36 1 0 3.700861 8.368713 6.690725 37 1 0 0.422009 4.743254 9.341151 38 1 0 0.114939 5.480237 11.442019 39 1 0 -0.501962 6.440409 13.621094 40 1 0 1.104880 10.242529 12.408919 41 1 0 1.716528 9.271208 10.207858 42 1 0 5.327246 8.140548 4.825192 43 1 0 5.579379 6.382637 4.947924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135328 0.000000 3 F 5.942997 5.281541 0.000000 4 O 2.827144 4.925483 4.195744 0.000000 5 H 3.701685 5.050389 4.280447 0.977947 0.000000 6 N 7.613564 7.007773 3.893304 4.855543 4.168441 7 N 5.594158 5.933366 3.868937 2.773142 1.977476 8 N 5.647119 6.165777 2.860488 2.972182 2.558322 9 N 2.567069 5.634731 5.366770 4.193920 5.144544 10 N 9.352462 11.736402 12.333282 11.738544 12.701614 11 C 6.849297 6.460183 4.317468 4.052240 3.211374 12 C 6.917314 6.803123 2.897059 4.281406 3.817155 13 C 4.689581 6.135857 2.740984 2.421609 2.518744 14 C 3.349623 4.910445 2.960618 1.379175 1.911613 15 C 3.676067 3.695079 2.419842 2.480498 2.911856 16 C 3.534966 2.338429 3.597856 2.802509 3.115224 17 C 4.641218 1.341848 3.985812 4.126404 4.326734 18 C 5.573994 2.406888 3.566760 5.044632 5.286308 19 C 5.775186 3.573124 2.345612 4.841174 5.064944 20 C 5.094234 4.064046 1.349299 3.786181 4.021524 21 C 2.868089 4.866103 3.263461 2.399367 3.203632 22 C 1.743702 5.004841 4.685327 2.898458 3.849788 23 C 1.714097 5.964941 7.068488 4.494488 5.399478 24 C 2.543132 6.140862 6.680205 4.928364 5.885709 25 C 3.988777 7.167502 7.742516 6.384454 7.345276 26 C 4.700515 8.064462 9.078550 7.344378 8.292057 27 C 6.076715 9.148149 10.129927 8.679946 9.634374 28 C 6.763479 9.428004 10.022453 9.153851 10.116626 29 C 6.301679 8.685650 8.838766 8.414890 9.368254 30 C 4.985334 7.536443 7.617921 7.029581 7.981683 31 C 8.197019 10.690355 11.287195 10.584894 11.547905 32 H 7.361603 6.705135 5.274409 4.632048 3.698242 33 H 7.419290 7.315263 2.691462 4.967207 4.657749 34 H 2.934407 2.588567 4.475511 2.434735 2.754008 35 H 6.189396 2.679731 4.498720 6.012726 6.304399 36 H 3.745669 5.612168 3.075397 3.328907 4.064850 37 H 2.444678 6.549138 8.098457 5.262067 6.109270 38 H 4.421766 8.090050 9.407436 7.193135 8.108831 39 H 6.774526 9.921944 11.144279 9.471415 10.413393 40 H 7.129426 9.154305 8.989015 9.037922 9.974087 41 H 4.922633 7.101319 6.695025 6.586418 7.511002 42 H 5.271673 6.515449 2.260019 3.356394 3.554440 43 H 4.717652 6.956101 3.797760 2.586241 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250948 0.000000 8 N 2.184886 1.350357 0.000000 9 N 8.182189 6.613784 6.141758 0.000000 10 N 15.680776 14.229160 13.667761 7.617421 0.000000 11 C 1.355243 1.320850 2.088288 7.811602 15.413353 12 C 1.322249 2.198700 1.340949 7.190371 14.595345 13 C 3.609348 2.432169 1.454930 4.899749 12.347296 14 C 4.488295 2.864635 2.437911 3.775413 11.377503 15 C 4.915994 3.692153 3.264433 3.602653 10.982492 16 C 5.555354 4.180442 4.192463 4.013278 11.120062 17 C 6.122017 5.108282 5.111383 4.814914 11.363750 18 C 6.362037 5.763595 5.466920 5.086731 11.233601 19 C 5.577276 5.238102 4.670773 5.046502 11.459752 20 C 4.687076 4.162101 3.462673 4.534088 11.498610 21 C 5.775215 4.322212 3.753755 2.409999 9.955763 22 C 7.085334 5.389072 5.041840 1.300493 8.874993 23 C 9.195238 7.252145 7.178098 2.308283 7.765428 24 C 9.301762 7.561641 7.249586 1.377818 6.863203 25 C 10.628532 8.973873 8.576766 2.459889 5.388193 26 C 11.807279 10.034175 9.741154 3.741592 4.831479 27 C 13.041640 11.336210 10.976917 4.880220 3.509006 28 C 13.213218 11.681863 11.179882 5.072801 2.596015 29 C 12.181675 10.796019 10.191396 4.226547 3.509153 30 C 10.853783 9.421633 8.850252 2.840646 4.832638 31 C 14.574565 13.090519 12.552590 6.477301 1.158025 32 H 2.151757 2.100878 3.128931 8.565162 16.169627 33 H 2.153075 3.226325 2.128861 7.333273 14.510701 34 H 5.897158 4.200048 4.475798 4.100426 11.197551 35 H 7.400351 6.847411 6.547455 5.500584 10.955209 36 H 6.015341 4.867984 4.027027 2.569495 9.722247 37 H 10.055524 8.030160 8.070525 3.351680 7.729755 38 H 11.848323 9.946587 9.787885 4.096330 5.635033 39 H 13.953641 12.176242 11.881205 5.845602 3.488705 40 H 12.501154 11.273172 10.569381 4.860741 3.488997 41 H 10.075252 8.794123 8.123229 2.467386 5.650714 42 H 3.931857 3.305229 2.070132 4.943798 12.130439 43 H 4.146335 2.796664 2.086423 5.124631 12.451586 11 12 13 14 15 11 C 0.000000 12 C 2.093085 0.000000 13 C 3.481629 2.537039 0.000000 14 C 4.058572 3.623010 1.516444 0.000000 15 C 4.629976 4.123529 2.682868 1.561005 0.000000 16 C 5.025456 5.057774 3.890686 2.586277 1.481511 17 C 5.716796 5.738313 4.980241 3.819865 2.454198 18 C 6.261403 5.853685 5.294560 4.365541 2.817964 19 C 5.705246 4.907526 4.480965 3.867402 2.423241 20 C 4.782991 3.852773 3.153268 2.665910 1.471854 21 C 5.471798 4.789793 2.596727 1.469806 1.577209 22 C 6.610967 6.175846 3.880903 2.616117 2.672241 23 C 8.507931 8.406712 6.082082 4.784214 4.870189 24 C 8.797865 8.377983 6.035177 4.829187 4.725021 25 C 10.196975 9.647739 7.314027 6.184474 5.966903 26 C 11.282742 10.870034 8.492086 7.328858 7.187382 27 C 12.574944 12.062197 9.697518 8.580735 8.365777 28 C 12.882265 12.164579 9.875243 8.846174 8.509144 29 C 11.954074 11.095380 8.891855 7.934524 7.517360 30 C 10.588751 9.790840 7.563093 6.563402 6.183209 31 C 14.281428 13.503468 11.237696 10.244353 9.871417 32 H 1.080354 3.137403 4.463916 4.873877 5.392242 33 H 3.152703 1.080373 2.872429 4.072011 4.445959 34 H 5.138202 5.499976 4.170908 2.766561 2.224286 35 H 7.323702 6.901164 6.326297 5.358880 3.800761 36 H 5.939343 4.878951 2.758373 2.181389 2.210333 37 H 9.281321 9.330179 7.024243 5.723384 5.842936 38 H 11.211229 10.984583 8.589173 7.380920 7.359153 39 H 13.428545 13.002621 10.612501 9.474884 9.305671 40 H 12.383339 11.375848 9.279174 8.418436 7.919350 41 H 9.911782 8.978988 6.852206 5.939578 5.476135 42 H 4.144923 2.665341 1.087025 2.177569 2.912301 43 H 3.901910 3.166126 1.093334 2.117249 3.553104 16 17 18 19 20 16 C 0.000000 17 C 1.346620 0.000000 18 C 2.416221 1.452967 0.000000 19 C 2.758819 2.369124 1.346072 0.000000 20 C 2.442459 2.733713 2.358471 1.332734 0.000000 21 C 2.636000 3.735537 4.064414 3.638409 2.650275 22 C 3.089950 4.140872 4.662646 4.592334 3.875497 23 C 4.717573 5.578747 6.323784 6.625562 6.135518 24 C 4.825318 5.574326 6.012261 6.189955 5.772172 25 C 6.082536 6.657544 6.907905 7.109036 6.839458 26 C 7.157610 7.719848 8.084111 8.395745 8.145720 27 C 8.364743 8.823882 9.055552 9.367320 9.209042 28 C 8.640382 9.001462 9.007584 9.227730 9.154239 29 C 7.785182 8.120592 7.979022 8.083797 8.023396 30 C 6.472681 6.907399 6.861526 6.941100 6.782605 31 C 10.006636 10.296073 10.219068 10.443334 10.438150 32 H 5.543686 6.153910 6.824380 6.425402 5.616464 33 H 5.554455 6.156212 6.029488 4.913064 3.903325 34 H 1.082986 2.110050 3.400580 3.841551 3.432938 35 H 3.304170 2.190346 1.088583 2.162385 3.331269 36 H 3.478115 4.391635 4.383251 3.706724 2.727016 37 H 5.538278 6.342076 7.176634 7.585255 7.139895 38 H 7.210622 7.846401 8.393553 8.770326 8.457542 39 H 9.228549 9.688486 9.992283 10.362551 10.205162 40 H 8.280676 8.528256 8.205638 8.226940 8.242548 41 H 5.921731 6.331699 6.134930 6.077621 5.919660 42 H 4.315995 5.255411 5.274837 4.259925 2.958479 43 H 4.670034 5.864043 6.283190 5.524058 4.197085 21 22 23 24 25 21 C 0.000000 22 C 1.477798 0.000000 23 C 3.889593 2.424117 0.000000 24 C 3.613653 2.216800 1.368180 0.000000 25 C 4.865789 3.587713 2.539451 1.475142 0.000000 26 C 6.098976 4.722071 3.020924 2.506985 1.401365 27 C 7.284365 5.974351 4.404377 3.778266 2.422039 28 C 7.450975 6.306149 5.206648 4.267209 2.792179 29 C 6.490168 5.518857 4.954127 3.765020 2.422185 30 C 5.128404 4.132644 3.773161 2.485872 1.400725 31 C 8.831947 7.726857 6.620418 5.705186 4.230169 32 H 6.297191 7.325666 9.052886 9.463925 10.892693 33 H 5.005020 6.456867 8.791710 8.600842 9.774747 34 H 2.958840 3.055829 4.259224 4.669026 6.014010 35 H 4.883070 5.288980 6.705057 6.307520 7.018771 36 H 1.085502 2.132520 4.487547 3.913838 4.948010 37 H 4.931739 3.483053 1.080148 2.212807 2.944904 38 H 6.294219 4.840808 2.720547 2.734566 2.162614 39 H 8.228930 6.868758 5.065943 4.653965 3.406232 40 H 6.952484 6.156881 5.897378 4.635036 3.406566 41 H 4.472893 3.735317 4.041044 2.677241 2.147370 42 H 2.751307 4.143137 6.476712 6.199885 7.346011 43 H 3.087705 4.116968 6.092992 6.139089 7.417120 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407529 1.400207 0.000000 29 C 2.790663 2.428220 1.399042 0.000000 30 C 2.416117 2.790954 2.407701 1.386859 0.000000 31 C 3.721621 2.455541 1.437990 2.455433 3.722551 32 H 11.916933 13.236477 13.616206 12.741337 11.366002 33 H 11.054088 12.176853 12.160864 11.019177 9.770155 34 H 6.942654 8.220945 8.669173 7.957760 6.628796 35 H 8.142297 8.997829 8.870210 7.861065 6.870325 36 H 6.267299 7.332500 7.315890 6.230922 4.939983 37 H 2.910427 4.244585 5.281677 5.311769 4.313915 38 H 1.084519 2.133167 3.385739 3.875095 3.404110 39 H 2.148944 1.084058 2.156897 3.408969 3.874987 40 H 3.874862 3.409131 2.155700 1.084222 2.150283 41 H 3.394598 3.874311 3.393522 2.147337 1.083417 42 H 8.605577 9.721529 9.746470 8.662549 7.394157 43 H 8.508434 9.725774 9.979557 9.076069 7.760711 31 32 33 34 35 31 C 0.000000 32 H 15.028810 0.000000 33 H 13.451351 4.168888 0.000000 34 H 10.065430 5.527174 6.131324 0.000000 35 H 9.995599 7.853641 7.020346 4.186039 0.000000 36 H 8.635296 6.862522 4.858401 3.969854 5.132029 37 H 6.623791 9.747872 9.769336 4.952173 7.499620 38 H 4.586608 11.772372 11.265552 6.835125 8.514418 39 H 2.674234 14.050759 13.155532 9.003940 9.916993 40 H 2.674132 13.214953 11.202803 8.574040 8.022693 41 H 4.599909 10.736744 8.888440 6.229943 6.183007 42 H 11.055250 5.194131 2.568068 4.799992 6.248727 43 H 11.342063 4.809804 3.514363 4.755629 7.300171 36 37 38 39 40 36 H 0.000000 37 H 5.560538 0.000000 38 H 6.616413 2.247461 0.000000 39 H 8.331392 4.695953 2.459851 0.000000 40 H 6.553476 6.333999 4.959265 4.302026 0.000000 41 H 4.137910 4.788458 4.296476 4.958357 2.482387 42 H 2.485437 7.483103 8.833334 10.688219 8.930824 43 H 3.242018 6.970401 8.535086 10.592919 9.517687 41 42 43 41 H 0.000000 42 H 6.579420 0.000000 43 H 7.136692 1.780136 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276307 0.0637640 0.0618707 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2593133072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000059 -0.000100 0.000045 Rot= 1.000000 0.000001 -0.000008 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2848 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3288 2686. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371210 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002051 -0.000008377 -0.000003137 2 9 0.000014168 0.000011593 0.000004224 3 9 0.000010959 0.000005697 -0.000003224 4 8 -0.000002444 -0.000014195 -0.000005783 5 1 -0.000002489 0.000002035 0.000009277 6 7 0.000005150 0.000001142 0.000005058 7 7 -0.000017978 0.000024902 -0.000019341 8 7 0.000023074 0.000009008 0.000029782 9 7 0.000004394 0.000004924 -0.000002953 10 7 -0.000009975 0.000001301 0.000004785 11 6 0.000005514 -0.000026083 -0.000014664 12 6 -0.000020160 0.000011199 -0.000014413 13 6 0.000021673 -0.000001802 -0.000002662 14 6 -0.000022900 0.000018119 0.000011193 15 6 0.000019542 -0.000007350 -0.000025863 16 6 0.000001954 0.000010189 0.000003657 17 6 -0.000025112 -0.000016814 -0.000006784 18 6 0.000005475 0.000008330 0.000004943 19 6 0.000007788 0.000013466 -0.000000664 20 6 -0.000023405 -0.000015302 0.000013323 21 6 0.000008250 -0.000002668 0.000005950 22 6 -0.000001016 0.000010320 0.000002360 23 6 0.000001684 -0.000008291 -0.000010045 24 6 -0.000001954 -0.000001664 0.000001793 25 6 -0.000001670 -0.000007769 -0.000003497 26 6 -0.000004336 -0.000007891 0.000003122 27 6 -0.000002777 -0.000011843 -0.000000383 28 6 -0.000008507 0.000004916 0.000003733 29 6 0.000004632 0.000001891 -0.000008835 30 6 0.000005322 0.000013742 0.000010803 31 6 0.000020882 -0.000015847 -0.000008327 32 1 -0.000001133 0.000002616 -0.000000130 33 1 -0.000001607 -0.000001701 0.000006350 34 1 0.000002275 0.000002327 -0.000000738 35 1 -0.000003442 -0.000001870 0.000001816 36 1 -0.000002742 -0.000003453 0.000002234 37 1 0.000001800 0.000001387 0.000000111 38 1 -0.000002054 0.000001147 0.000000528 39 1 -0.000000205 -0.000003609 -0.000001992 40 1 0.000000604 -0.000002687 0.000000986 41 1 -0.000001110 -0.000003204 0.000003642 42 1 0.000000813 -0.000001275 0.000003395 43 1 -0.000006884 0.000003445 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029782 RMS 0.000009995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019097 RMS 0.000005063 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.16D-08 DEPred=-5.32D-08 R= 9.70D-01 Trust test= 9.70D-01 RLast= 4.14D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00269 0.00816 0.01060 0.01159 Eigenvalues --- 0.01424 0.01444 0.01599 0.01707 0.01782 Eigenvalues --- 0.01787 0.01811 0.01864 0.02019 0.02037 Eigenvalues --- 0.02088 0.02108 0.02127 0.02151 0.02153 Eigenvalues --- 0.02182 0.02184 0.02206 0.02208 0.02213 Eigenvalues --- 0.02332 0.02378 0.02417 0.02502 0.02516 Eigenvalues --- 0.02540 0.02640 0.02927 0.03437 0.03577 Eigenvalues --- 0.04657 0.05119 0.05742 0.05929 0.06841 Eigenvalues --- 0.08285 0.09068 0.09190 0.11017 0.12624 Eigenvalues --- 0.12800 0.15491 0.15815 0.15982 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16053 0.16257 Eigenvalues --- 0.16371 0.17626 0.17858 0.20371 0.21062 Eigenvalues --- 0.21991 0.22408 0.22841 0.23321 0.23485 Eigenvalues --- 0.23659 0.24170 0.24366 0.24596 0.24697 Eigenvalues --- 0.24998 0.25104 0.25997 0.26216 0.26813 Eigenvalues --- 0.29566 0.30321 0.30487 0.31146 0.32717 Eigenvalues --- 0.33422 0.33670 0.34300 0.34566 0.34968 Eigenvalues --- 0.35020 0.35139 0.35235 0.35299 0.35409 Eigenvalues --- 0.35436 0.35512 0.35590 0.35678 0.35751 Eigenvalues --- 0.35941 0.35982 0.36799 0.40051 0.41897 Eigenvalues --- 0.42494 0.43253 0.44889 0.45733 0.46474 Eigenvalues --- 0.46974 0.47794 0.48222 0.48645 0.50000 Eigenvalues --- 0.50922 0.51591 0.51849 0.52649 0.54499 Eigenvalues --- 0.55240 0.56739 0.58001 0.59951 0.61037 Eigenvalues --- 0.63917 0.65873 1.30453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.17715514D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11715 0.35019 -0.80056 0.33323 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049578 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00001 -0.00003 0.00003 -0.00000 3.29512 R2 3.23917 -0.00001 0.00001 -0.00002 -0.00001 3.23917 R3 2.53573 -0.00002 -0.00001 -0.00001 -0.00003 2.53570 R4 2.54981 0.00001 0.00002 0.00000 0.00003 2.54983 R5 1.84805 -0.00001 0.00005 -0.00003 0.00002 1.84807 R6 2.60626 0.00001 -0.00004 0.00005 0.00001 2.60627 R7 2.56104 0.00000 -0.00002 0.00001 -0.00001 2.56102 R8 2.49869 0.00001 -0.00004 0.00004 -0.00000 2.49869 R9 2.55180 0.00001 0.00002 0.00001 0.00003 2.55184 R10 2.49604 -0.00000 0.00000 0.00001 0.00001 2.49605 R11 2.53403 0.00000 0.00003 -0.00001 0.00001 2.53404 R12 2.74942 0.00000 -0.00002 0.00001 -0.00001 2.74941 R13 2.45757 -0.00000 -0.00000 -0.00000 -0.00000 2.45757 R14 2.60370 0.00000 0.00001 -0.00001 -0.00000 2.60370 R15 2.18835 0.00001 -0.00000 0.00000 0.00000 2.18835 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86566 0.00001 0.00002 0.00000 0.00002 2.86568 R19 2.05418 -0.00000 -0.00000 0.00001 0.00000 2.05418 R20 2.06610 -0.00001 0.00000 -0.00001 -0.00001 2.06609 R21 2.94987 -0.00001 0.00003 -0.00005 -0.00003 2.94985 R22 2.77753 -0.00001 -0.00000 -0.00001 -0.00001 2.77752 R23 2.79965 -0.00000 0.00000 0.00000 0.00001 2.79966 R24 2.78140 -0.00001 -0.00001 -0.00002 -0.00003 2.78137 R25 2.98049 0.00000 0.00002 0.00001 0.00004 2.98053 R26 2.54474 0.00000 0.00001 -0.00000 0.00000 2.54475 R27 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74571 0.00001 -0.00001 0.00003 0.00002 2.74572 R29 2.54371 0.00000 -0.00001 0.00001 -0.00000 2.54371 R30 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51850 0.00000 -0.00000 0.00000 0.00000 2.51850 R32 2.79263 -0.00001 0.00001 -0.00003 -0.00002 2.79261 R33 2.05130 -0.00000 0.00000 -0.00001 -0.00000 2.05130 R34 2.58549 0.00001 -0.00000 0.00002 0.00001 2.58550 R35 2.04118 -0.00000 0.00001 -0.00001 -0.00000 2.04118 R36 2.78761 0.00000 -0.00000 0.00001 0.00000 2.78762 R37 2.64820 0.00001 -0.00000 0.00001 0.00001 2.64820 R38 2.64699 0.00001 0.00001 0.00001 0.00002 2.64701 R39 2.61856 -0.00000 -0.00002 0.00000 -0.00002 2.61855 R40 2.04944 -0.00000 0.00001 -0.00001 -0.00000 2.04944 R41 2.64601 0.00001 0.00001 0.00000 0.00001 2.64602 R42 2.04857 -0.00000 0.00001 -0.00000 0.00000 2.04857 R43 2.64381 0.00001 -0.00000 0.00001 0.00001 2.64381 R44 2.71741 -0.00001 -0.00001 -0.00001 -0.00002 2.71739 R45 2.62078 -0.00001 -0.00001 -0.00001 -0.00002 2.62077 R46 2.04888 -0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 A1 1.55369 -0.00000 0.00004 -0.00005 -0.00001 1.55367 A2 1.87025 0.00000 -0.00003 0.00008 0.00005 1.87030 A3 1.79476 0.00001 0.00006 -0.00001 0.00005 1.79481 A4 1.79492 0.00002 -0.00002 0.00009 0.00008 1.79500 A5 1.91224 -0.00002 0.00002 -0.00009 -0.00007 1.91218 A6 2.09748 0.00000 -0.00005 0.00004 -0.00001 2.09747 A7 2.27344 0.00001 0.00002 0.00005 0.00007 2.27351 A8 1.94938 -0.00001 0.00003 -0.00004 -0.00002 1.94936 A9 1.99864 -0.00001 -0.00001 -0.00006 -0.00007 1.99857 A10 2.15957 0.00001 0.00003 0.00002 0.00004 2.15962 A11 2.12497 0.00001 -0.00001 0.00004 0.00003 2.12500 A12 1.92418 0.00001 -0.00005 0.00006 0.00001 1.92420 A13 2.21691 0.00000 0.00000 0.00001 0.00002 2.21692 A14 2.14208 -0.00001 0.00004 -0.00007 -0.00003 2.14206 A15 1.92415 -0.00000 -0.00001 -0.00001 -0.00002 1.92414 A16 1.88813 0.00000 -0.00000 0.00004 0.00004 1.88817 A17 1.90413 0.00000 -0.00001 0.00001 0.00000 1.90413 A18 1.96315 0.00000 0.00000 -0.00001 -0.00000 1.96314 A19 1.87327 -0.00000 0.00001 -0.00003 -0.00002 1.87325 A20 1.91044 -0.00000 0.00001 -0.00000 0.00000 1.91044 A21 1.97953 0.00000 0.00001 0.00001 0.00002 1.97955 A22 2.00567 -0.00000 -0.00004 0.00005 0.00001 2.00568 A23 2.00199 -0.00000 0.00002 -0.00005 -0.00003 2.00197 A24 2.11754 -0.00000 0.00002 -0.00005 -0.00003 2.11752 A25 2.10849 -0.00000 -0.00003 0.00001 -0.00002 2.10847 A26 2.03172 -0.00000 -0.00002 0.00006 0.00003 2.03175 A27 2.14709 0.00001 0.00005 0.00000 0.00005 2.14714 A28 1.94752 -0.00000 0.00000 -0.00002 -0.00001 1.94751 A29 2.07703 -0.00000 -0.00002 0.00000 -0.00002 2.07701 A30 2.10652 0.00000 -0.00000 -0.00003 -0.00004 2.10649 A31 2.10013 0.00001 -0.00002 0.00001 -0.00001 2.10012 A32 2.08551 -0.00000 0.00002 -0.00002 0.00000 2.08552 A33 2.09744 -0.00000 0.00000 0.00001 0.00001 2.09745 A34 2.10959 0.00001 0.00002 -0.00000 0.00002 2.10961 A35 2.07431 -0.00000 -0.00003 0.00000 -0.00003 2.07428 A36 2.08176 -0.00001 0.00003 -0.00003 -0.00000 2.08176 A37 2.01748 0.00000 0.00002 -0.00001 0.00001 2.01749 A38 2.06537 -0.00001 -0.00001 -0.00002 -0.00003 2.06533 A39 2.18085 0.00000 0.00002 0.00001 0.00003 2.18088 A40 2.15348 -0.00001 -0.00001 -0.00001 -0.00002 2.15345 A41 2.06062 -0.00000 0.00003 -0.00002 0.00000 2.06062 A42 2.12905 -0.00001 -0.00003 0.00003 -0.00001 2.12905 A43 2.08499 0.00001 0.00000 0.00001 0.00001 2.08500 A44 2.18395 -0.00001 -0.00001 -0.00003 -0.00004 2.18391 A45 2.03191 0.00001 0.00002 0.00003 0.00004 2.03196 A46 2.12908 -0.00000 0.00004 -0.00001 0.00003 2.12911 A47 1.93499 0.00000 0.00001 0.00000 0.00002 1.93501 A48 1.94926 0.00000 -0.00003 0.00002 -0.00002 1.94924 A49 1.99291 0.00001 -0.00004 0.00006 0.00002 1.99293 A50 2.19249 -0.00001 0.00002 -0.00005 -0.00003 2.19246 A51 2.09772 0.00001 0.00001 -0.00001 0.00001 2.09773 A52 1.93198 0.00000 -0.00004 0.00004 0.00001 1.93198 A53 2.10068 0.00000 0.00002 -0.00002 0.00000 2.10068 A54 2.25052 -0.00000 0.00001 -0.00002 -0.00001 2.25051 A55 1.99677 0.00000 0.00001 -0.00000 0.00000 1.99677 A56 2.07860 -0.00000 0.00000 -0.00001 -0.00000 2.07860 A57 2.20779 -0.00000 -0.00001 0.00001 0.00000 2.20780 A58 2.11629 -0.00000 0.00001 -0.00000 0.00000 2.11629 A59 2.08748 0.00000 -0.00000 0.00000 -0.00000 2.08748 A60 2.07941 0.00000 -0.00000 0.00000 0.00000 2.07941 A61 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A62 2.10090 0.00000 -0.00001 0.00002 0.00000 2.10090 A63 2.07578 -0.00000 0.00001 -0.00001 -0.00000 2.07578 A64 2.08705 -0.00000 0.00001 -0.00001 0.00000 2.08705 A65 2.10229 -0.00000 0.00001 -0.00001 0.00000 2.10230 A66 2.09384 0.00000 -0.00002 0.00002 -0.00001 2.09383 A67 2.10012 0.00001 -0.00002 0.00002 -0.00000 2.10012 A68 2.09090 -0.00000 0.00001 -0.00001 -0.00000 2.09090 A69 2.09216 -0.00000 0.00001 -0.00001 0.00001 2.09217 A70 2.08728 -0.00000 0.00002 -0.00002 0.00000 2.08729 A71 2.09337 0.00000 -0.00002 0.00001 -0.00001 2.09336 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10601 0.00000 -0.00001 0.00001 -0.00000 2.10601 A74 2.07841 0.00000 -0.00001 0.00000 -0.00001 2.07841 A75 2.09876 -0.00000 0.00002 -0.00001 0.00001 2.09877 A76 3.14171 -0.00000 -0.00006 0.00002 -0.00004 3.14166 A77 3.14179 -0.00002 -0.00005 -0.00041 -0.00046 3.14133 D1 0.00860 0.00000 0.00006 -0.00006 -0.00001 0.00860 D2 3.13747 0.00000 0.00006 -0.00005 0.00001 3.13748 D3 -0.00971 -0.00000 -0.00006 0.00009 0.00003 -0.00968 D4 3.12816 0.00000 0.00002 0.00004 0.00007 3.12823 D5 -0.89829 -0.00000 0.00022 -0.00003 0.00019 -0.89810 D6 1.64436 -0.00000 0.00022 -0.00003 0.00020 1.64455 D7 2.86372 0.00000 0.00022 -0.00000 0.00022 2.86394 D8 -0.00678 0.00000 -0.00008 0.00026 0.00018 -0.00660 D9 3.13465 -0.00000 -0.00002 -0.00003 -0.00006 3.13460 D10 0.00543 0.00000 0.00013 -0.00015 -0.00002 0.00541 D11 -3.13129 -0.00000 0.00002 -0.00010 -0.00008 -3.13137 D12 -0.00149 0.00001 0.00009 0.00015 0.00023 -0.00125 D13 3.13357 0.00001 -0.00006 0.00019 0.00013 3.13371 D14 0.00522 -0.00001 -0.00001 -0.00026 -0.00026 0.00496 D15 -3.13622 -0.00000 -0.00006 0.00003 -0.00003 -3.13625 D16 -0.00266 -0.00001 -0.00014 0.00000 -0.00014 -0.00280 D17 3.13431 -0.00000 -0.00004 -0.00004 -0.00008 3.13423 D18 -3.13685 -0.00001 0.00002 -0.00005 -0.00002 -3.13687 D19 0.00012 -0.00000 0.00013 -0.00009 0.00003 0.00015 D20 -0.82732 0.00000 -0.00015 -0.00004 -0.00019 -0.82752 D21 -2.98060 0.00000 -0.00016 -0.00005 -0.00020 -2.98080 D22 1.22565 -0.00000 -0.00015 -0.00007 -0.00023 1.22542 D23 2.30621 -0.00000 -0.00034 0.00001 -0.00032 2.30589 D24 0.15293 -0.00000 -0.00034 0.00001 -0.00033 0.15260 D25 -1.92401 -0.00000 -0.00034 -0.00002 -0.00036 -1.92437 D26 -0.00491 -0.00000 -0.00004 0.00002 -0.00002 -0.00493 D27 -3.13453 -0.00000 -0.00004 0.00000 -0.00004 -3.13457 D28 -0.00291 0.00000 -0.00001 0.00005 0.00004 -0.00286 D29 -3.13775 0.00000 -0.00001 0.00003 0.00001 -3.13774 D30 1.20803 0.00000 -0.00009 -0.00000 -0.00010 1.20793 D31 -1.29187 0.00000 -0.00007 -0.00005 -0.00012 -1.29199 D32 -2.59587 -0.00000 -0.00007 -0.00006 -0.00013 -2.59600 D33 -2.96620 0.00000 -0.00009 0.00003 -0.00006 -2.96626 D34 0.81709 0.00000 -0.00007 -0.00002 -0.00009 0.81701 D35 -0.48690 -0.00000 -0.00007 -0.00003 -0.00010 -0.48700 D36 -0.86391 0.00000 -0.00008 0.00001 -0.00007 -0.86398 D37 2.91938 -0.00000 -0.00006 -0.00004 -0.00010 2.91928 D38 1.61538 -0.00000 -0.00006 -0.00005 -0.00011 1.61528 D39 -0.04072 -0.00000 0.00006 -0.00005 0.00001 -0.04071 D40 -2.56011 -0.00001 0.00001 -0.00012 -0.00011 -2.56022 D41 2.45033 0.00000 0.00005 -0.00001 0.00004 2.45037 D42 -0.06906 -0.00000 0.00000 -0.00008 -0.00008 -0.06914 D43 0.07506 -0.00000 0.00011 -0.00010 0.00001 0.07507 D44 2.66962 -0.00000 0.00004 -0.00007 -0.00003 2.66959 D45 -2.39634 -0.00000 0.00009 -0.00006 0.00002 -2.39632 D46 0.19822 -0.00000 0.00002 -0.00004 -0.00001 0.19820 D47 -2.86901 -0.00001 -0.00008 -0.00009 -0.00017 -2.86918 D48 0.28728 -0.00000 -0.00006 -0.00008 -0.00014 0.28714 D49 -0.28077 0.00000 -0.00002 -0.00002 -0.00005 -0.28082 D50 2.87551 0.00000 -0.00000 -0.00001 -0.00001 2.87550 D51 2.30041 0.00000 -0.00006 -0.00012 -0.00017 2.30023 D52 -0.82650 0.00000 -0.00004 -0.00010 -0.00014 -0.82663 D53 0.06090 0.00000 0.00015 0.00006 0.00021 0.06111 D54 3.06541 0.00000 0.00010 0.00014 0.00024 3.06566 D55 -2.48466 -0.00000 0.00011 -0.00003 0.00008 -2.48457 D56 0.51986 0.00000 0.00006 0.00005 0.00011 0.51998 D57 1.22810 0.00000 0.00015 0.00005 0.00020 1.22830 D58 -2.05057 0.00000 0.00010 0.00013 0.00023 -2.05033 D59 -0.20706 0.00000 -0.00000 0.00012 0.00012 -0.20694 D60 -2.55929 0.00000 -0.00001 0.00010 0.00009 -2.55920 D61 2.32218 0.00000 -0.00004 0.00002 -0.00001 2.32217 D62 -0.03005 -0.00000 -0.00004 0.00000 -0.00004 -0.03009 D63 3.13375 0.00000 -0.00006 0.00012 0.00006 3.13381 D64 -0.21018 -0.00000 0.00004 -0.00004 0.00001 -0.21018 D65 -0.02263 0.00000 -0.00008 0.00010 0.00002 -0.02261 D66 2.91662 -0.00000 0.00003 -0.00005 -0.00003 2.91659 D67 -2.83376 -0.00000 0.00001 -0.00007 -0.00006 -2.83382 D68 0.50809 -0.00000 -0.00011 0.00004 -0.00007 0.50801 D69 0.50607 0.00000 -0.00010 0.00008 -0.00001 0.50605 D70 -2.43527 -0.00000 -0.00022 0.00019 -0.00003 -2.43530 D71 -0.27029 -0.00000 0.00015 -0.00007 0.00008 -0.27021 D72 2.65603 -0.00000 0.00028 -0.00019 0.00009 2.65612 D73 2.74695 0.00000 -0.00018 0.00008 -0.00010 2.74685 D74 -0.25200 -0.00000 -0.00013 -0.00000 -0.00013 -0.25213 D75 -0.11791 0.00000 -0.00030 0.00004 -0.00026 -0.11817 D76 3.01026 0.00000 -0.00030 0.00006 -0.00024 3.01002 D77 1.20219 -0.00000 -0.00028 -0.00001 -0.00029 1.20191 D78 -1.95283 -0.00000 -0.00028 0.00001 -0.00026 -1.95310 D79 -2.73439 0.00000 -0.00025 0.00001 -0.00024 -2.73464 D80 0.39377 -0.00000 -0.00025 0.00003 -0.00022 0.39355 D81 0.00933 -0.00000 0.00005 -0.00010 -0.00005 0.00928 D82 -3.13960 0.00000 0.00006 -0.00007 -0.00002 -3.13961 D83 -3.12814 -0.00000 -0.00004 -0.00005 -0.00009 -3.12822 D84 0.00613 -0.00000 -0.00004 -0.00002 -0.00006 0.00607 D85 -3.02560 -0.00000 -0.00036 -0.00019 -0.00055 -3.02615 D86 0.11697 -0.00000 -0.00033 -0.00022 -0.00055 0.11641 D87 0.12364 -0.00000 -0.00037 -0.00022 -0.00058 0.12305 D88 -3.01699 -0.00000 -0.00033 -0.00025 -0.00059 -3.01757 D89 -3.13383 -0.00000 0.00000 -0.00002 -0.00002 -3.13385 D90 0.01595 -0.00000 -0.00003 -0.00003 -0.00007 0.01588 D91 0.00680 -0.00000 -0.00003 0.00001 -0.00002 0.00678 D92 -3.12661 -0.00000 -0.00007 0.00000 -0.00006 -3.12667 D93 3.13530 0.00000 -0.00001 0.00002 0.00002 3.13532 D94 -0.00497 0.00000 -0.00000 0.00002 0.00001 -0.00496 D95 -0.00534 0.00000 0.00003 -0.00001 0.00001 -0.00533 D96 3.13757 -0.00000 0.00003 -0.00002 0.00001 3.13758 D97 -0.00350 -0.00000 0.00002 -0.00001 0.00001 -0.00349 D98 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D99 3.13003 0.00000 0.00005 0.00000 0.00005 3.13008 D100 -0.00756 0.00000 0.00003 0.00001 0.00004 -0.00753 D101 -0.00133 0.00000 0.00000 0.00000 0.00001 -0.00132 D102 -3.14073 0.00000 -0.00001 0.00002 0.00002 -3.14072 D103 3.13628 0.00000 0.00002 -0.00000 0.00002 3.13631 D104 -0.00312 0.00000 0.00002 0.00001 0.00003 -0.00309 D105 0.00276 -0.00000 -0.00001 -0.00000 -0.00001 0.00275 D106 -3.14014 -0.00000 -0.00002 0.00001 -0.00001 -3.14014 D107 -3.14102 -0.00000 -0.00000 -0.00002 -0.00002 -3.14104 D108 -0.00073 -0.00000 -0.00001 -0.00001 -0.00001 -0.00075 D109 0.00061 0.00000 -0.00001 0.00001 0.00000 0.00062 D110 3.14087 0.00000 -0.00001 0.00001 0.00001 3.14088 D111 -3.13967 -0.00000 0.00000 -0.00001 -0.00001 -3.13967 D112 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002496 0.000006 NO RMS Displacement 0.000496 0.000004 NO Predicted change in Energy=-2.450385D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628447 5.307044 7.290830 2 9 0 -1.108793 7.935032 3.831118 3 9 0 3.896943 9.618378 3.887170 4 8 0 3.107314 5.624597 4.902539 5 1 0 3.250446 5.387592 3.964595 6 7 0 5.263185 7.452223 0.954508 7 7 0 4.348168 6.050583 2.459389 8 7 0 4.952357 7.083283 3.085484 9 7 0 2.051741 7.542585 8.479570 10 7 0 -0.383113 9.407266 15.452340 11 6 0 4.558060 6.317642 1.182957 12 6 0 5.489440 7.908184 2.174856 13 6 0 4.937786 7.167562 4.537894 14 6 0 3.536091 6.925505 5.063529 15 6 0 2.419619 8.007748 4.925930 16 6 0 1.063070 7.516069 4.589905 17 6 0 0.120657 8.369960 4.147050 18 6 0 0.353339 9.800509 4.249638 19 6 0 1.642356 10.185024 4.199716 20 6 0 2.664756 9.346235 4.364981 21 6 0 3.071396 7.577364 6.296188 22 6 0 2.288575 6.919347 7.362986 23 6 0 0.993530 5.528177 8.867566 24 6 0 1.317627 6.766795 9.349975 25 6 0 0.951786 7.318222 10.668360 26 6 0 0.326847 6.525207 11.640169 27 6 0 -0.019997 7.057673 12.871540 28 6 0 0.261380 8.401257 13.147600 29 6 0 0.890064 9.202848 12.188675 30 6 0 1.231124 8.659692 10.959035 31 6 0 -0.095514 8.958430 14.424306 32 1 0 4.189354 5.672228 0.398950 33 1 0 6.019889 8.809948 2.444388 34 1 0 0.830155 6.465984 4.716107 35 1 0 -0.476959 10.439069 4.546056 36 1 0 3.700581 8.369089 6.690659 37 1 0 0.422001 4.743362 9.340998 38 1 0 0.113800 5.480553 11.441453 39 1 0 -0.502894 6.440561 13.620650 40 1 0 1.106200 10.242090 12.409592 41 1 0 1.717686 9.270928 10.208413 42 1 0 5.327062 8.141003 4.825131 43 1 0 5.579436 6.383150 4.948204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135018 0.000000 3 F 5.942943 5.281494 0.000000 4 O 2.826980 4.925607 4.195805 0.000000 5 H 3.701514 5.050765 4.280596 0.977955 0.000000 6 N 7.613283 7.007859 3.893501 4.855404 4.168266 7 N 5.593975 5.933904 3.869280 2.773115 1.977422 8 N 5.646975 6.165953 2.860648 2.972144 2.558262 9 N 2.567085 5.634811 5.366919 4.193813 5.144501 10 N 9.352456 11.736562 12.333555 11.738397 12.701528 11 C 6.849091 6.460799 4.317952 4.052193 3.211286 12 C 6.917108 6.802985 2.897039 4.281302 3.817020 13 C 4.689553 6.135932 2.741040 2.421640 2.518746 14 C 3.349535 4.910492 2.960675 1.379178 1.911655 15 C 3.675935 3.695076 2.419843 2.480500 2.911985 16 C 3.534747 2.338434 3.597829 2.802559 3.115452 17 C 4.640930 1.341835 3.985777 4.126488 4.327053 18 C 5.573685 2.406863 3.566747 5.044690 5.286616 19 C 5.774934 3.573115 2.345620 4.841235 5.065234 20 C 5.094074 4.064010 1.349314 3.786214 4.021716 21 C 2.868059 4.866053 3.263531 2.399343 3.203667 22 C 1.743701 5.004779 4.685393 2.898363 3.849744 23 C 1.714094 5.964774 7.068514 4.494310 5.399311 24 C 2.543140 6.140853 6.680316 4.928213 5.885602 25 C 3.988786 7.167588 7.742686 6.384305 7.345177 26 C 4.700514 8.064114 9.078671 7.344232 8.291925 27 C 6.076709 9.147921 10.130080 8.679790 9.634242 28 C 6.763489 9.428233 10.022687 9.153699 10.116535 29 C 6.301697 8.686285 8.839059 8.414741 9.368195 30 C 4.985363 7.537078 7.618198 7.029441 7.981635 31 C 8.197020 10.690636 11.287447 10.584734 11.547808 32 H 7.361359 6.705998 5.274968 4.631996 3.698160 33 H 7.419103 7.314821 2.691112 4.967098 4.657614 34 H 2.934213 2.588595 4.475479 2.434777 2.754180 35 H 6.189039 2.679655 4.498742 6.012756 6.304686 36 H 3.745672 5.612081 3.075521 3.328901 4.064895 37 H 2.444676 6.548959 8.098471 5.261881 6.109078 38 H 4.421757 8.089277 9.407494 7.193001 8.108674 39 H 6.774519 9.921467 11.144403 9.471265 10.413247 40 H 7.129457 9.155268 8.989379 9.037784 9.974062 41 H 4.922665 7.102358 6.695370 6.586280 7.510986 42 H 5.271692 6.515421 2.260011 3.356423 3.554451 43 H 4.717649 6.956193 3.797799 2.586286 2.717133 6 7 8 9 10 6 N 0.000000 7 N 2.250892 0.000000 8 N 2.184900 1.350373 0.000000 9 N 8.182181 6.613791 6.141718 0.000000 10 N 15.680880 14.229164 13.667745 7.617419 0.000000 11 C 1.355236 1.320854 2.088369 7.811702 15.413509 12 C 1.322248 2.198668 1.340956 7.190331 14.595400 13 C 3.609373 2.432175 1.454926 4.899664 12.347201 14 C 4.488244 2.864700 2.437902 3.775370 11.377464 15 C 4.915960 3.692374 3.264451 3.602786 10.982680 16 C 5.555281 4.180744 4.192510 4.013436 11.120277 17 C 6.122104 5.108773 5.111534 4.815015 11.363951 18 C 6.362304 5.764165 5.467132 5.086758 11.233767 19 C 5.577632 5.238680 4.671019 5.046506 11.459885 20 C 4.687263 4.162509 3.462828 4.534180 11.498816 21 C 5.775218 4.322295 3.753765 2.409992 9.955767 22 C 7.085256 5.389058 5.041789 1.300491 8.874982 23 C 9.195020 7.251982 7.177962 2.308287 7.765418 24 C 9.301672 7.561568 7.249501 1.377816 6.863196 25 C 10.628500 8.973824 8.576699 2.459886 5.388184 26 C 11.807206 10.034092 9.741120 3.741617 4.831455 27 C 13.041599 11.336136 10.976878 4.880229 3.508984 28 C 13.213258 11.681839 11.179825 5.072791 2.596007 29 C 12.181764 10.796031 10.191313 4.226515 3.509170 30 C 10.853850 9.421646 8.850167 2.840614 4.832640 31 C 14.574627 13.090497 12.552531 6.477283 1.158025 32 H 2.151776 2.100900 3.129011 8.565281 16.169802 33 H 2.153082 3.226294 2.128850 7.333200 14.510756 34 H 5.896952 4.200209 4.475773 4.100609 11.197761 35 H 7.400656 6.847981 6.547675 5.500589 10.955385 36 H 6.015463 4.868109 4.027099 2.569433 9.722213 37 H 10.055257 8.029954 8.070366 3.351680 7.729729 38 H 11.848192 9.946471 9.787880 4.096382 5.634999 39 H 13.953576 12.176151 11.881186 5.845624 3.488664 40 H 12.501313 11.273226 10.569294 4.860705 3.489026 41 H 10.075366 8.794170 8.123115 2.467318 5.650727 42 H 3.931948 3.305272 2.070156 4.943759 12.130420 43 H 4.146388 2.796573 2.086418 5.124400 12.451271 11 12 13 14 15 11 C 0.000000 12 C 2.093121 0.000000 13 C 3.481690 2.537083 0.000000 14 C 4.058665 3.622936 1.516454 0.000000 15 C 4.630252 4.123364 2.682844 1.560991 0.000000 16 C 5.025782 5.057566 3.890706 2.586295 1.481514 17 C 5.717377 5.738172 4.980287 3.819892 2.454196 18 C 6.262154 5.853645 5.294588 4.365544 2.817956 19 C 5.706033 4.907558 4.480994 3.867411 2.423233 20 C 4.783540 3.852724 3.153281 2.665920 1.471837 21 C 5.471947 4.789755 2.596719 1.469799 1.577229 22 C 6.611004 6.175762 3.880860 2.616073 2.672271 23 C 8.507782 8.406546 6.082006 4.784124 4.870164 24 C 8.797859 8.377895 6.035088 4.829119 4.725095 25 C 10.197021 9.647692 7.313925 6.184414 5.967032 26 C 11.282709 10.870011 8.492095 7.328824 7.187393 27 C 12.574944 12.062185 9.697491 8.580691 8.365828 28 C 12.882375 12.164573 9.875111 8.846116 8.509330 29 C 11.954265 11.095359 8.891619 7.934447 7.517664 30 C 10.588929 9.790803 7.562860 6.563327 6.183519 31 C 14.281556 13.503471 11.237546 10.244290 9.871617 32 H 1.080356 3.137445 4.463970 4.873987 5.392602 33 H 3.152736 1.080372 2.872481 4.071889 4.445618 34 H 5.138330 5.499713 4.170924 2.766578 2.224288 35 H 7.324481 6.901152 6.326318 5.358870 3.800762 36 H 5.939570 4.879029 2.758394 2.181408 2.210362 37 H 9.281109 9.329985 7.024163 5.723290 5.842903 38 H 11.211106 10.984567 8.589294 7.380913 7.359045 39 H 13.428499 13.002623 10.612540 9.474856 9.305660 40 H 12.383617 11.375840 9.278869 8.418357 7.919757 41 H 9.912037 8.978933 6.851859 5.939480 5.476583 42 H 4.145050 2.665432 1.087027 2.177577 2.912240 43 H 3.901869 3.166273 1.093330 2.117240 3.553063 16 17 18 19 20 16 C 0.000000 17 C 1.346623 0.000000 18 C 2.416230 1.452975 0.000000 19 C 2.758830 2.369135 1.346072 0.000000 20 C 2.442437 2.733688 2.358457 1.332735 0.000000 21 C 2.636006 3.735487 4.064305 3.638302 2.650249 22 C 3.089970 4.140820 4.662528 4.592224 3.875478 23 C 4.717514 5.578612 6.323600 6.625407 6.135458 24 C 4.825399 5.574343 6.012213 6.189903 5.772212 25 C 6.082691 6.657658 6.907957 7.109064 6.839568 26 C 7.157517 7.719615 8.083826 8.395544 8.145696 27 C 8.364725 8.823753 9.055369 9.367191 9.209069 28 C 8.640625 9.001705 9.007779 9.227867 9.154430 29 C 7.785658 8.121172 7.979573 8.084187 8.023733 30 C 6.473171 6.907983 6.862068 6.941480 6.782934 31 C 10.006905 10.296359 10.219316 10.443512 10.438366 32 H 5.544141 6.154697 6.825358 6.426379 5.617128 33 H 5.554046 6.155777 6.029090 4.912719 3.902973 34 H 1.082984 2.110056 3.400589 3.841561 3.432914 35 H 3.304171 2.190335 1.088585 2.162403 3.331284 36 H 3.478114 4.391561 4.383101 3.706576 2.727000 37 H 5.538209 6.341933 7.176447 7.585099 7.139827 38 H 7.210280 7.845829 8.392949 8.769908 8.457383 39 H 9.228397 9.688163 9.991909 10.362292 10.205115 40 H 8.281338 8.529114 8.206500 8.227562 8.243023 41 H 5.922472 6.332643 6.135870 6.078296 5.920161 42 H 4.315959 5.255366 5.274758 4.259838 2.958411 43 H 4.670058 5.864088 6.283186 5.524046 4.197068 21 22 23 24 25 21 C 0.000000 22 C 1.477787 0.000000 23 C 3.889560 2.424099 0.000000 24 C 3.613633 2.216785 1.368186 0.000000 25 C 4.865777 3.587701 2.539461 1.475144 0.000000 26 C 6.098993 4.722077 3.020904 2.506990 1.401369 27 C 7.284369 5.974345 4.404361 3.778262 2.422034 28 C 7.450962 6.306135 5.206661 4.267210 2.792178 29 C 6.490132 5.518830 4.954158 3.765021 2.422186 30 C 5.128370 4.132623 3.773206 2.485884 1.400737 31 C 8.831928 7.726835 6.620423 5.705178 4.230159 32 H 6.297363 7.325712 9.052707 9.463917 10.892746 33 H 5.004921 6.456755 8.791560 8.600748 9.774693 34 H 2.958882 3.055895 4.259200 4.669138 6.014184 35 H 4.882944 5.288830 6.704823 6.307438 7.018804 36 H 1.085500 2.132496 4.487520 3.913793 4.947959 37 H 4.931706 3.483036 1.080147 2.212806 2.944905 38 H 6.294263 4.840833 2.720493 2.734575 2.162619 39 H 8.228950 6.868763 5.065919 4.653966 3.406230 40 H 6.952443 6.156855 5.897425 4.635044 3.406573 41 H 4.472828 3.735278 4.041096 2.677245 2.147374 42 H 2.751314 4.143134 6.476700 6.199857 7.345973 43 H 3.087632 4.116849 6.092858 6.138875 7.416851 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407530 1.400215 0.000000 29 C 2.790669 2.428228 1.399045 0.000000 30 C 2.416130 2.790957 2.407697 1.386851 0.000000 31 C 3.721610 2.455537 1.437982 2.455432 3.722541 32 H 11.916858 13.236449 13.616337 12.741593 11.366242 33 H 11.054101 12.176871 12.160847 11.019102 9.770059 34 H 6.942583 8.220945 8.669421 7.958222 6.629275 35 H 8.141920 8.997574 8.870422 7.861719 6.870957 36 H 6.267346 7.332516 7.315820 6.230758 4.939808 37 H 2.910363 4.244540 5.281687 5.311814 4.313974 38 H 1.084518 2.133157 3.385740 3.875101 3.404125 39 H 2.148940 1.084059 2.156902 3.408976 3.874992 40 H 3.874871 3.409139 2.155700 1.084225 2.150280 41 H 3.394604 3.874311 3.393520 2.147332 1.083414 42 H 8.605677 9.721591 9.746402 8.662347 7.393952 43 H 8.508364 9.725630 9.979207 9.075535 7.760190 31 32 33 34 35 31 C 0.000000 32 H 15.028965 0.000000 33 H 13.451343 4.168928 0.000000 34 H 10.065698 5.527396 6.130923 0.000000 35 H 9.995880 7.854663 7.019978 4.186033 0.000000 36 H 8.635215 6.862766 4.858432 3.969888 5.131860 37 H 6.623793 9.747613 9.769171 4.952134 7.499379 38 H 4.586595 11.772159 11.265608 6.834802 8.513659 39 H 2.674226 14.050654 13.155589 9.003808 9.916502 40 H 2.674130 13.215332 11.202707 8.574666 8.023740 41 H 4.599902 10.737101 8.888280 6.230638 6.184118 42 H 11.055165 5.194257 2.568158 4.799974 6.248652 43 H 11.341677 4.809724 3.514604 4.755670 7.300146 36 37 38 39 40 36 H 0.000000 37 H 5.560511 0.000000 38 H 6.616546 2.247298 0.000000 39 H 8.331459 4.695885 2.459843 0.000000 40 H 6.553254 6.334068 4.959273 4.302032 0.000000 41 H 4.137605 4.788534 4.296485 4.958359 2.482390 42 H 2.485489 7.483090 8.833561 10.688361 8.930526 43 H 3.241944 6.970271 8.535229 10.592892 9.517015 41 42 43 41 H 0.000000 42 H 6.579061 0.000000 43 H 7.135977 1.780137 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637634 0.0618706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2549907396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000017 -0.000050 0.000023 Rot= 1.000000 0.000001 -0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1313 265. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1221 347. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371213 A.U. after 6 cycles NFock= 6 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 -0.000001845 -0.000008415 0.000005963 2 9 0.000006355 0.000005341 -0.000000005 3 9 0.000002027 0.000002839 -0.000000416 4 8 0.000000677 -0.000012468 -0.000012264 5 1 -0.000002031 0.000008333 0.000014229 6 7 0.000028334 0.000008330 -0.000008027 7 7 0.000002482 -0.000013503 -0.000001355 8 7 -0.000003152 0.000005645 -0.000013921 9 7 0.000000579 0.000002162 -0.000004534 10 7 0.000006358 -0.000001870 0.000010902 11 6 -0.000017894 0.000011331 0.000022387 12 6 -0.000012241 0.000005932 -0.000010048 13 6 0.000010192 -0.000004877 -0.000000273 14 6 -0.000014746 0.000018737 0.000004384 15 6 0.000013035 -0.000015077 -0.000020562 16 6 -0.000000669 0.000012262 0.000002527 17 6 -0.000015193 -0.000010136 -0.000000004 18 6 0.000004374 0.000006037 0.000005854 19 6 0.000005235 0.000011419 -0.000005653 20 6 -0.000008876 -0.000006094 0.000011039 21 6 0.000008509 -0.000001293 0.000006950 22 6 -0.000000964 0.000010584 -0.000003861 23 6 -0.000001199 -0.000002894 -0.000007672 24 6 -0.000002178 -0.000005854 0.000006502 25 6 0.000001058 -0.000003318 -0.000001828 26 6 -0.000003174 -0.000006738 -0.000003991 27 6 -0.000002228 -0.000004761 0.000007574 28 6 0.000006888 -0.000003867 0.000002952 29 6 0.000003355 0.000004235 -0.000000146 30 6 0.000002362 0.000001218 0.000003475 31 6 -0.000012293 -0.000007651 -0.000015767 32 1 0.000000655 0.000003602 0.000002159 33 1 -0.000000591 0.000000089 0.000003263 34 1 0.000001881 0.000001252 -0.000001628 35 1 -0.000000764 -0.000000863 0.000002141 36 1 -0.000000892 -0.000002355 0.000000119 37 1 0.000001195 0.000000603 -0.000000507 38 1 -0.000002213 0.000001257 0.000000496 39 1 0.000000641 -0.000003326 -0.000002385 40 1 0.000000894 -0.000004309 0.000000618 41 1 -0.000000792 -0.000001968 0.000002528 42 1 -0.000000105 -0.000002192 0.000000546 43 1 -0.000003047 0.000002618 -0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028334 RMS 0.000007565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016713 RMS 0.000003662 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= -2.18D-08 DEPred=-2.45D-08 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.82D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00217 0.00712 0.01052 0.01144 Eigenvalues --- 0.01443 0.01467 0.01562 0.01707 0.01782 Eigenvalues --- 0.01788 0.01816 0.01867 0.02010 0.02084 Eigenvalues --- 0.02090 0.02111 0.02144 0.02150 0.02179 Eigenvalues --- 0.02182 0.02206 0.02207 0.02213 0.02272 Eigenvalues --- 0.02342 0.02380 0.02435 0.02495 0.02517 Eigenvalues --- 0.02549 0.02629 0.02917 0.03426 0.04505 Eigenvalues --- 0.04874 0.05668 0.05874 0.06048 0.06842 Eigenvalues --- 0.08344 0.08987 0.09231 0.11002 0.12577 Eigenvalues --- 0.12865 0.15368 0.15817 0.15982 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16047 0.16148 Eigenvalues --- 0.16378 0.17363 0.17791 0.20402 0.21067 Eigenvalues --- 0.22008 0.22416 0.22824 0.23114 0.23512 Eigenvalues --- 0.23713 0.24062 0.24276 0.24591 0.24695 Eigenvalues --- 0.24997 0.25099 0.25972 0.26507 0.26946 Eigenvalues --- 0.29400 0.30180 0.30402 0.31277 0.33094 Eigenvalues --- 0.33380 0.34250 0.34335 0.34655 0.34957 Eigenvalues --- 0.35034 0.35182 0.35244 0.35292 0.35403 Eigenvalues --- 0.35438 0.35552 0.35561 0.35680 0.35826 Eigenvalues --- 0.35959 0.35992 0.38329 0.39866 0.41889 Eigenvalues --- 0.42499 0.44214 0.45474 0.45799 0.46486 Eigenvalues --- 0.47160 0.47986 0.48037 0.48538 0.50147 Eigenvalues --- 0.50809 0.51768 0.51886 0.52001 0.54731 Eigenvalues --- 0.55318 0.55526 0.57342 0.58524 0.61099 Eigenvalues --- 0.64309 0.69587 1.30335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.81350846D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50882 -0.36429 -0.14453 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046726 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00001 -0.00001 0.00002 0.00001 3.29512 R2 3.23917 -0.00000 0.00000 -0.00001 -0.00001 3.23916 R3 2.53570 -0.00001 -0.00001 -0.00001 -0.00002 2.53568 R4 2.54983 0.00000 0.00002 0.00000 0.00002 2.54986 R5 1.84807 -0.00002 0.00002 -0.00002 0.00000 1.84807 R6 2.60627 0.00001 -0.00001 0.00001 -0.00000 2.60627 R7 2.56102 0.00001 -0.00001 0.00002 0.00000 2.56103 R8 2.49869 -0.00001 -0.00001 -0.00001 -0.00002 2.49867 R9 2.55184 -0.00000 0.00002 -0.00000 0.00002 2.55185 R10 2.49605 -0.00001 0.00001 -0.00001 -0.00000 2.49605 R11 2.53404 0.00000 0.00001 0.00000 0.00001 2.53405 R12 2.74941 0.00000 -0.00001 -0.00000 -0.00001 2.74940 R13 2.45757 0.00000 -0.00000 0.00000 -0.00000 2.45757 R14 2.60370 0.00001 -0.00000 0.00001 0.00001 2.60370 R15 2.18835 0.00001 -0.00000 0.00000 0.00000 2.18835 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86568 0.00001 0.00001 0.00001 0.00002 2.86570 R19 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06609 -0.00000 -0.00000 -0.00000 -0.00001 2.06609 R21 2.94985 -0.00001 0.00001 -0.00004 -0.00003 2.94982 R22 2.77752 -0.00000 -0.00001 0.00000 -0.00001 2.77751 R23 2.79966 -0.00000 -0.00000 0.00000 0.00000 2.79966 R24 2.78137 -0.00000 -0.00003 0.00000 -0.00002 2.78135 R25 2.98053 0.00000 0.00002 0.00003 0.00005 2.98058 R26 2.54475 -0.00000 0.00001 -0.00000 0.00000 2.54475 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74572 0.00001 -0.00000 0.00001 0.00001 2.74573 R29 2.54371 0.00000 0.00001 -0.00000 0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51850 0.00000 0.00001 0.00000 0.00001 2.51851 R32 2.79261 0.00000 -0.00001 0.00001 -0.00000 2.79261 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00001 -0.00000 0.00000 2.58550 R35 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R36 2.78762 0.00000 0.00000 0.00000 0.00000 2.78762 R37 2.64820 0.00000 0.00000 0.00000 0.00001 2.64821 R38 2.64701 0.00000 0.00001 0.00000 0.00002 2.64703 R39 2.61855 0.00000 -0.00001 0.00000 -0.00001 2.61854 R40 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R41 2.64602 0.00000 0.00001 -0.00000 0.00001 2.64603 R42 2.04857 -0.00000 0.00000 -0.00000 0.00000 2.04858 R43 2.64381 0.00000 0.00000 0.00000 0.00000 2.64382 R44 2.71739 -0.00000 -0.00001 -0.00000 -0.00001 2.71738 R45 2.62077 -0.00000 -0.00001 -0.00000 -0.00001 2.62076 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04736 -0.00000 -0.00000 -0.00000 -0.00001 2.04735 A1 1.55367 0.00000 0.00000 0.00001 0.00001 1.55368 A2 1.87030 -0.00001 0.00003 -0.00003 0.00001 1.87030 A3 1.79481 -0.00001 0.00004 -0.00002 0.00002 1.79483 A4 1.79500 -0.00001 0.00004 -0.00004 0.00001 1.79501 A5 1.91218 0.00001 -0.00003 0.00003 -0.00001 1.91217 A6 2.09747 -0.00001 -0.00002 -0.00002 -0.00003 2.09744 A7 2.27351 -0.00000 0.00005 -0.00001 0.00004 2.27355 A8 1.94936 0.00000 -0.00000 0.00001 0.00000 1.94937 A9 1.99857 0.00001 -0.00004 0.00003 -0.00001 1.99856 A10 2.15962 -0.00001 0.00003 -0.00001 0.00002 2.15963 A11 2.12500 -0.00001 0.00002 -0.00002 -0.00000 2.12500 A12 1.92420 0.00000 -0.00000 -0.00001 -0.00001 1.92419 A13 2.21692 0.00000 0.00001 0.00001 0.00002 2.21694 A14 2.14206 -0.00000 -0.00001 -0.00001 -0.00001 2.14205 A15 1.92414 0.00000 -0.00001 -0.00001 -0.00002 1.92412 A16 1.88817 -0.00000 0.00002 -0.00000 0.00002 1.88819 A17 1.90413 0.00000 -0.00000 0.00001 0.00000 1.90413 A18 1.96314 -0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87325 -0.00000 -0.00001 0.00000 -0.00001 1.87324 A20 1.91044 0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97955 0.00000 0.00002 -0.00001 0.00000 1.97956 A22 2.00568 -0.00000 -0.00001 -0.00000 -0.00001 2.00567 A23 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A24 2.11752 -0.00000 -0.00002 0.00001 -0.00001 2.11751 A25 2.10847 -0.00000 -0.00001 -0.00000 -0.00001 2.10846 A26 2.03175 0.00000 0.00000 0.00003 0.00003 2.03178 A27 2.14714 0.00000 0.00002 0.00004 0.00006 2.14720 A28 1.94751 -0.00000 0.00000 -0.00001 -0.00001 1.94750 A29 2.07701 0.00000 -0.00000 -0.00003 -0.00003 2.07699 A30 2.10649 -0.00000 -0.00002 -0.00003 -0.00004 2.10644 A31 2.10012 0.00000 -0.00001 0.00001 -0.00000 2.10012 A32 2.08552 -0.00000 0.00001 -0.00001 -0.00000 2.08551 A33 2.09745 -0.00000 0.00000 0.00000 0.00001 2.09746 A34 2.10961 0.00000 0.00001 0.00001 0.00003 2.10964 A35 2.07428 0.00000 -0.00002 0.00001 -0.00002 2.07426 A36 2.08176 -0.00000 0.00001 -0.00001 -0.00000 2.08176 A37 2.01749 0.00000 0.00002 0.00000 0.00002 2.01751 A38 2.06533 -0.00000 -0.00002 -0.00001 -0.00003 2.06530 A39 2.18088 0.00000 0.00001 0.00001 0.00002 2.18090 A40 2.15345 -0.00001 -0.00003 -0.00001 -0.00004 2.15342 A41 2.06062 -0.00000 -0.00000 0.00001 0.00000 2.06063 A42 2.12905 -0.00000 -0.00001 -0.00001 -0.00002 2.12902 A43 2.08500 0.00001 0.00002 0.00000 0.00002 2.08502 A44 2.18391 0.00000 -0.00002 0.00002 -0.00000 2.18391 A45 2.03196 0.00000 0.00002 0.00000 0.00003 2.03198 A46 2.12911 0.00000 0.00003 -0.00002 0.00001 2.12912 A47 1.93501 0.00000 0.00001 0.00000 0.00001 1.93502 A48 1.94924 -0.00000 -0.00002 -0.00000 -0.00002 1.94922 A49 1.99293 -0.00000 0.00001 -0.00001 -0.00001 1.99292 A50 2.19246 0.00000 -0.00001 0.00001 0.00000 2.19246 A51 2.09773 0.00000 0.00000 0.00000 0.00001 2.09773 A52 1.93198 0.00000 -0.00000 0.00000 -0.00000 1.93198 A53 2.10068 0.00000 0.00000 0.00001 0.00001 2.10069 A54 2.25051 -0.00000 0.00000 -0.00001 -0.00001 2.25051 A55 1.99677 -0.00000 0.00000 -0.00000 -0.00000 1.99677 A56 2.07860 0.00000 -0.00000 0.00000 0.00000 2.07860 A57 2.20780 -0.00000 0.00000 -0.00000 -0.00000 2.20780 A58 2.11629 -0.00000 0.00000 -0.00000 0.00000 2.11629 A59 2.08748 0.00000 -0.00000 0.00000 0.00000 2.08748 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00000 2.07941 A61 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A62 2.10090 0.00000 0.00000 0.00001 0.00001 2.10091 A63 2.07578 -0.00000 -0.00000 -0.00001 -0.00001 2.07577 A64 2.08705 -0.00000 0.00000 -0.00000 0.00000 2.08705 A65 2.10230 -0.00000 0.00000 -0.00000 0.00000 2.10230 A66 2.09383 0.00000 -0.00001 0.00001 -0.00000 2.09383 A67 2.10012 0.00000 -0.00001 0.00001 0.00000 2.10012 A68 2.09090 -0.00000 -0.00000 -0.00001 -0.00001 2.09089 A69 2.09217 -0.00000 0.00001 -0.00000 0.00000 2.09217 A70 2.08729 -0.00000 0.00001 -0.00001 -0.00000 2.08729 A71 2.09336 0.00000 -0.00001 0.00000 -0.00000 2.09336 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10254 A73 2.10601 0.00000 -0.00000 0.00000 -0.00000 2.10601 A74 2.07841 0.00000 -0.00001 0.00000 -0.00000 2.07840 A75 2.09877 -0.00000 0.00001 -0.00000 0.00000 2.09877 A76 3.14166 0.00000 -0.00004 0.00002 -0.00002 3.14164 A77 3.14133 0.00001 -0.00016 0.00053 0.00037 3.14170 D1 0.00860 0.00000 -0.00001 0.00007 0.00006 0.00866 D2 3.13748 0.00000 0.00001 0.00004 0.00005 3.13754 D3 -0.00968 -0.00000 0.00002 -0.00008 -0.00005 -0.00974 D4 3.12823 0.00000 0.00006 -0.00001 0.00005 3.12828 D5 -0.89810 -0.00000 0.00020 -0.00005 0.00015 -0.89795 D6 1.64455 -0.00000 0.00018 -0.00005 0.00013 1.64468 D7 2.86394 0.00000 0.00019 -0.00003 0.00016 2.86410 D8 -0.00660 -0.00001 0.00010 -0.00025 -0.00015 -0.00674 D9 3.13460 -0.00000 -0.00001 -0.00002 -0.00003 3.13456 D10 0.00541 0.00001 -0.00005 0.00023 0.00018 0.00559 D11 -3.13137 0.00000 -0.00003 0.00004 0.00001 -3.13136 D12 -0.00125 -0.00000 0.00007 -0.00001 0.00007 -0.00119 D13 3.13371 -0.00000 -0.00001 0.00003 0.00003 3.13373 D14 0.00496 0.00001 -0.00011 0.00016 0.00005 0.00501 D15 -3.13625 -0.00000 -0.00000 -0.00006 -0.00006 -3.13631 D16 -0.00280 -0.00000 -0.00002 -0.00015 -0.00017 -0.00296 D17 3.13423 0.00000 -0.00003 0.00003 -0.00000 3.13423 D18 -3.13687 -0.00001 0.00007 -0.00019 -0.00012 -3.13699 D19 0.00015 0.00000 0.00006 -0.00002 0.00004 0.00020 D20 -0.82752 -0.00000 -0.00020 0.00003 -0.00017 -0.82768 D21 -2.98080 -0.00000 -0.00021 0.00004 -0.00017 -2.98098 D22 1.22542 -0.00000 -0.00023 0.00004 -0.00019 1.22523 D23 2.30589 0.00000 -0.00030 0.00008 -0.00021 2.30567 D24 0.15260 0.00000 -0.00031 0.00009 -0.00022 0.15238 D25 -1.92437 0.00000 -0.00032 0.00009 -0.00024 -1.92460 D26 -0.00493 -0.00000 -0.00001 -0.00005 -0.00005 -0.00498 D27 -3.13457 -0.00000 -0.00003 -0.00002 -0.00004 -3.13461 D28 -0.00286 -0.00000 0.00002 -0.00001 0.00001 -0.00285 D29 -3.13774 0.00000 -0.00000 0.00001 0.00001 -3.13773 D30 1.20793 0.00000 -0.00009 0.00009 -0.00001 1.20793 D31 -1.29199 0.00000 -0.00008 0.00009 0.00001 -1.29197 D32 -2.59600 -0.00000 -0.00008 0.00006 -0.00002 -2.59601 D33 -2.96626 0.00000 -0.00007 0.00008 0.00001 -2.96625 D34 0.81701 0.00000 -0.00006 0.00009 0.00003 0.81704 D35 -0.48700 -0.00000 -0.00006 0.00006 0.00000 -0.48700 D36 -0.86398 0.00000 -0.00007 0.00008 0.00001 -0.86397 D37 2.91928 0.00000 -0.00006 0.00009 0.00003 2.91931 D38 1.61528 -0.00000 -0.00006 0.00006 -0.00000 1.61527 D39 -0.04071 0.00000 0.00001 0.00006 0.00006 -0.04064 D40 -2.56022 -0.00000 -0.00003 -0.00004 -0.00008 -2.56030 D41 2.45037 0.00000 0.00000 0.00005 0.00005 2.45042 D42 -0.06914 -0.00000 -0.00004 -0.00006 -0.00009 -0.06923 D43 0.07507 -0.00000 0.00005 -0.00004 0.00001 0.07508 D44 2.66959 -0.00000 0.00000 0.00000 0.00001 2.66960 D45 -2.39632 -0.00000 0.00003 -0.00002 0.00001 -2.39630 D46 0.19820 0.00000 -0.00001 0.00003 0.00001 0.19822 D47 -2.86918 -0.00000 -0.00005 -0.00013 -0.00018 -2.86936 D48 0.28714 -0.00000 -0.00003 -0.00014 -0.00016 0.28697 D49 -0.28082 0.00000 -0.00001 -0.00002 -0.00003 -0.28085 D50 2.87550 0.00000 0.00001 -0.00003 -0.00002 2.87548 D51 2.30023 -0.00000 -0.00004 -0.00014 -0.00017 2.30006 D52 -0.82663 -0.00000 -0.00002 -0.00014 -0.00016 -0.82679 D53 0.06111 0.00000 0.00008 0.00012 0.00020 0.06130 D54 3.06566 0.00000 0.00009 0.00012 0.00021 3.06587 D55 -2.48457 -0.00000 0.00004 0.00001 0.00005 -2.48452 D56 0.51998 -0.00000 0.00005 0.00001 0.00006 0.52004 D57 1.22830 0.00000 0.00007 0.00012 0.00019 1.22849 D58 -2.05033 0.00000 0.00008 0.00013 0.00020 -2.05013 D59 -0.20694 0.00000 0.00004 0.00003 0.00007 -0.20688 D60 -2.55920 0.00000 0.00002 0.00004 0.00007 -2.55914 D61 2.32217 -0.00000 0.00001 -0.00009 -0.00008 2.32209 D62 -0.03009 -0.00000 -0.00000 -0.00007 -0.00008 -0.03016 D63 3.13381 -0.00000 0.00002 -0.00003 -0.00001 3.13380 D64 -0.21018 0.00000 0.00001 0.00001 0.00002 -0.21016 D65 -0.02261 -0.00000 0.00000 -0.00003 -0.00003 -0.02263 D66 2.91659 0.00000 -0.00001 0.00002 0.00000 2.91659 D67 -2.83382 0.00000 -0.00005 0.00007 0.00002 -2.83380 D68 0.50801 0.00000 -0.00009 0.00004 -0.00005 0.50796 D69 0.50605 0.00000 -0.00004 0.00002 -0.00001 0.50604 D70 -2.43530 -0.00000 -0.00008 -0.00001 -0.00009 -2.43539 D71 -0.27021 -0.00000 0.00008 -0.00004 0.00004 -0.27017 D72 2.65612 -0.00000 0.00012 -0.00001 0.00011 2.65623 D73 2.74685 0.00000 -0.00008 0.00002 -0.00005 2.74680 D74 -0.25213 0.00000 -0.00009 0.00002 -0.00007 -0.25220 D75 -0.11817 0.00000 -0.00024 0.00011 -0.00013 -0.11830 D76 3.01002 0.00000 -0.00022 0.00008 -0.00014 3.00987 D77 1.20191 -0.00000 -0.00024 0.00008 -0.00016 1.20175 D78 -1.95310 -0.00000 -0.00021 0.00005 -0.00017 -1.95326 D79 -2.73464 0.00000 -0.00021 0.00006 -0.00015 -2.73478 D80 0.39355 -0.00000 -0.00019 0.00003 -0.00016 0.39339 D81 0.00928 0.00000 -0.00003 0.00007 0.00004 0.00932 D82 -3.13961 0.00000 -0.00001 0.00004 0.00004 -3.13958 D83 -3.12822 -0.00000 -0.00007 -0.00001 -0.00008 -3.12830 D84 0.00607 -0.00000 -0.00004 -0.00004 -0.00008 0.00599 D85 -3.02615 -0.00000 -0.00045 -0.00021 -0.00065 -3.02680 D86 0.11641 -0.00000 -0.00044 -0.00020 -0.00064 0.11577 D87 0.12305 -0.00000 -0.00047 -0.00018 -0.00065 0.12240 D88 -3.01757 -0.00000 -0.00047 -0.00017 -0.00064 -3.01821 D89 -3.13385 -0.00000 -0.00002 -0.00000 -0.00002 -3.13387 D90 0.01588 -0.00000 -0.00005 -0.00002 -0.00007 0.01581 D91 0.00678 -0.00000 -0.00002 -0.00001 -0.00003 0.00675 D92 -3.12667 -0.00000 -0.00006 -0.00003 -0.00008 -3.12676 D93 3.13532 0.00000 0.00001 0.00000 0.00001 3.13533 D94 -0.00496 0.00000 0.00001 0.00000 0.00001 -0.00495 D95 -0.00533 0.00000 0.00002 0.00001 0.00003 -0.00530 D96 3.13758 0.00000 0.00001 0.00001 0.00002 3.13761 D97 -0.00349 0.00000 0.00001 0.00001 0.00002 -0.00347 D98 -3.14110 -0.00000 -0.00000 -0.00000 -0.00001 -3.14111 D99 3.13008 0.00000 0.00005 0.00003 0.00007 3.13015 D100 -0.00753 0.00000 0.00003 0.00001 0.00004 -0.00749 D101 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D102 -3.14072 -0.00000 0.00000 -0.00003 -0.00002 -3.14074 D103 3.13631 0.00000 0.00002 0.00001 0.00003 3.13633 D104 -0.00309 -0.00000 0.00002 -0.00001 0.00001 -0.00308 D105 0.00275 0.00000 -0.00001 0.00001 -0.00000 0.00275 D106 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D107 -3.14104 0.00000 -0.00001 0.00003 0.00002 -3.14102 D108 -0.00075 0.00000 -0.00001 0.00002 0.00001 -0.00073 D109 0.00062 -0.00000 -0.00000 -0.00001 -0.00001 0.00061 D110 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D111 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D112 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002572 0.000006 NO RMS Displacement 0.000467 0.000004 NO Predicted change in Energy=-1.395978D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628438 5.307130 7.290788 2 9 0 -1.108909 7.934680 3.831127 3 9 0 3.896619 9.618517 3.886951 4 8 0 3.107483 5.624647 4.902599 5 1 0 3.250803 5.387549 3.964705 6 7 0 5.263250 7.452148 0.954525 7 7 0 4.348522 6.050475 2.459537 8 7 0 4.952433 7.083411 3.085531 9 7 0 2.051743 7.542651 8.479549 10 7 0 -0.382658 9.407095 15.452535 11 6 0 4.558363 6.317438 1.183079 12 6 0 5.489245 7.908393 2.174805 13 6 0 4.937818 7.167789 4.537930 14 6 0 3.536118 6.925610 5.063526 15 6 0 2.419543 8.007706 4.925790 16 6 0 1.063035 7.515885 4.589805 17 6 0 0.120502 8.369695 4.147043 18 6 0 0.353042 9.800268 4.249686 19 6 0 1.642012 10.184945 4.199725 20 6 0 2.664494 9.346226 4.364867 21 6 0 3.071320 7.577487 6.296130 22 6 0 2.288545 6.919444 7.362942 23 6 0 0.993488 5.528255 8.867509 24 6 0 1.317618 6.766856 9.349946 25 6 0 0.951799 7.318260 10.668349 26 6 0 0.326151 6.525441 11.639865 27 6 0 -0.020638 7.057879 12.871258 28 6 0 0.261483 8.401249 13.147633 29 6 0 0.890859 9.202646 12.188997 30 6 0 1.231866 8.659520 10.959336 31 6 0 -0.095381 8.958393 14.424352 32 1 0 4.189882 5.671805 0.399148 33 1 0 6.019437 8.810334 2.444250 34 1 0 0.830250 6.465768 4.715974 35 1 0 -0.477348 10.438711 4.546107 36 1 0 3.700387 8.369309 6.690589 37 1 0 0.422000 4.743421 9.340958 38 1 0 0.112457 5.480969 11.440889 39 1 0 -0.504093 6.440924 13.620138 40 1 0 1.107561 10.241720 12.410158 41 1 0 1.718953 9.270602 10.208934 42 1 0 5.326983 8.141284 4.825129 43 1 0 5.579525 6.383466 4.948309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134816 0.000000 3 F 5.942964 5.281453 0.000000 4 O 2.826985 4.925674 4.195864 0.000000 5 H 3.701535 5.051021 4.280679 0.977957 0.000000 6 N 7.613225 7.008002 3.893579 4.855345 4.168176 7 N 5.593961 5.934227 3.869451 2.773095 1.977369 8 N 5.646973 6.166072 2.860730 2.972132 2.558210 9 N 2.567080 5.634824 5.367006 4.193793 5.144514 10 N 9.352451 11.736804 12.333680 11.738363 12.701536 11 C 6.849036 6.461083 4.318095 4.052140 3.211207 12 C 6.917057 6.802921 2.896967 4.281254 3.816938 13 C 4.689593 6.136009 2.741156 2.421652 2.518702 14 C 3.349540 4.910530 2.960750 1.379177 1.911659 15 C 3.675891 3.695077 2.419846 2.480478 2.912027 16 C 3.534627 2.338445 3.597814 2.802568 3.115588 17 C 4.640722 1.341825 3.985758 4.126525 4.327265 18 C 5.573439 2.406847 3.566729 5.044705 5.286806 19 C 5.774767 3.573111 2.345618 4.841276 5.065417 20 C 5.093989 4.063978 1.349326 3.786231 4.021817 21 C 2.868061 4.866019 3.263597 2.399337 3.203682 22 C 1.743704 5.004709 4.685448 2.898353 3.849760 23 C 1.714091 5.964570 7.068549 4.494306 5.399329 24 C 2.543136 6.140782 6.680385 4.928200 5.885619 25 C 3.988784 7.167572 7.742772 6.384291 7.345196 26 C 4.700501 8.063606 9.078715 7.344250 8.291952 27 C 6.076695 9.147517 10.130130 8.679794 9.634262 28 C 6.763488 9.428305 10.022784 9.153678 10.116550 29 C 6.301708 8.686817 8.839203 8.414695 9.368205 30 C 4.985382 7.537638 7.618348 7.029400 7.981652 31 C 8.197012 10.690727 11.287544 10.584705 11.547817 32 H 7.361296 6.706435 5.275159 4.631941 3.698090 33 H 7.419046 7.314610 2.690892 4.967047 4.657529 34 H 2.934146 2.588628 4.475458 2.434770 2.754276 35 H 6.188759 2.679597 4.498755 6.012763 6.304869 36 H 3.745685 5.612019 3.075616 3.328906 4.064906 37 H 2.444679 6.548744 8.098502 5.261883 6.109101 38 H 4.421737 8.088319 9.407506 7.193057 8.108716 39 H 6.774500 9.920778 11.144430 9.471288 10.413272 40 H 7.129477 9.156142 8.989566 9.037726 9.974073 41 H 4.922691 7.103373 6.695576 6.586212 7.510995 42 H 5.271730 6.515476 2.260163 3.356432 3.554420 43 H 4.717711 6.956257 3.797922 2.586288 2.717033 6 7 8 9 10 6 N 0.000000 7 N 2.250883 0.000000 8 N 2.184893 1.350383 0.000000 9 N 8.182173 6.613799 6.141688 0.000000 10 N 15.680893 14.229159 13.667681 7.617414 0.000000 11 C 1.355237 1.320851 2.088379 7.811707 15.413534 12 C 1.322240 2.198677 1.340963 7.190270 14.595323 13 C 3.609370 2.432155 1.454921 4.899624 12.347088 14 C 4.488219 2.864720 2.437891 3.775358 11.377438 15 C 4.915919 3.692441 3.264415 3.602882 10.982850 16 C 5.555279 4.180896 4.192527 4.013524 11.120504 17 C 6.122248 5.109072 5.111642 4.815008 11.364133 18 C 6.362539 5.764499 5.467263 5.086665 11.233863 19 C 5.577891 5.239017 4.671169 5.046434 11.459934 20 C 4.687377 4.162717 3.462903 4.534198 11.498923 21 C 5.775206 4.322321 3.753750 2.409994 9.955762 22 C 7.085228 5.389062 5.041769 1.300490 8.874979 23 C 9.194974 7.251970 7.177955 2.308292 7.765420 24 C 9.301652 7.561569 7.249482 1.377821 6.863191 25 C 10.628495 8.973828 8.576675 2.459893 5.388177 26 C 11.807211 10.034116 9.741173 3.741655 4.831438 27 C 13.041604 11.336152 10.976909 4.880253 3.508970 28 C 13.213264 11.681842 11.179786 5.072793 2.596000 29 C 12.181765 10.796018 10.191204 4.226492 3.509178 30 C 10.853850 9.421637 8.850059 2.840588 4.832638 31 C 14.574633 13.090495 12.552483 6.477279 1.158026 32 H 2.151786 2.100895 3.129020 8.565313 16.169879 33 H 2.153084 3.226301 2.128850 7.333107 14.510632 34 H 5.896858 4.200264 4.475737 4.100759 11.198049 35 H 7.400911 6.848315 6.547811 5.500494 10.955518 36 H 6.015493 4.868149 4.027108 2.569390 9.722137 37 H 10.055205 8.029938 8.070362 3.351683 7.729730 38 H 11.848208 9.946520 9.788013 4.096449 5.634972 39 H 13.953587 12.176179 11.881263 5.845662 3.488639 40 H 12.501319 11.273208 10.569135 4.860672 3.489041 41 H 10.075361 8.794146 8.122934 2.467252 5.650731 42 H 3.931990 3.305283 2.070165 4.943717 12.130294 43 H 4.146375 2.796469 2.086411 5.124316 12.451053 11 12 13 14 15 11 C 0.000000 12 C 2.093132 0.000000 13 C 3.481681 2.537109 0.000000 14 C 4.058660 3.622882 1.516465 0.000000 15 C 4.630274 4.123208 2.682835 1.560975 0.000000 16 C 5.025870 5.057432 3.890733 2.586305 1.481515 17 C 5.717644 5.738111 4.980352 3.819916 2.454195 18 C 6.262500 5.853623 5.294639 4.365544 2.817947 19 C 5.706387 4.907564 4.481066 3.867435 2.423240 20 C 4.783729 3.852655 3.153338 2.665940 1.471826 21 C 5.471956 4.789694 2.596717 1.469794 1.577254 22 C 6.610990 6.175699 3.880853 2.616064 2.672300 23 C 8.507738 8.406496 6.082029 4.784126 4.870161 24 C 8.797847 8.377841 6.035073 4.829114 4.725157 25 C 10.197023 9.647639 7.313893 6.184409 5.967126 26 C 11.282697 10.870026 8.492207 7.328866 7.187365 27 C 12.574936 12.062183 9.697563 8.580716 8.365830 28 C 12.882391 12.164511 9.875046 8.846103 8.509454 29 C 11.954297 11.095236 8.891420 7.934395 7.517907 30 C 10.588963 9.790682 7.562659 6.563277 6.183779 31 C 14.281571 13.503404 11.237468 10.244269 9.871744 32 H 1.080355 3.137456 4.463954 4.873997 5.392682 33 H 3.152748 1.080371 2.872516 4.071814 4.445390 34 H 5.138304 5.499540 4.170929 2.766581 2.224286 35 H 7.324836 6.901145 6.326375 5.358872 3.800779 36 H 5.939610 4.879012 2.758411 2.181419 2.210392 37 H 9.281056 9.329939 7.024191 5.723295 5.842897 38 H 11.211085 10.984650 8.589547 7.381003 7.358910 39 H 13.428483 13.002662 10.612693 9.474906 9.305598 40 H 12.383671 11.375676 9.278572 8.418282 7.920093 41 H 9.912087 8.978748 6.851511 5.939386 5.476983 42 H 4.145083 2.665480 1.087025 2.177589 2.912246 43 H 3.901806 3.166367 1.093326 2.117240 3.553048 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416232 1.452979 0.000000 19 C 2.758851 2.369156 1.346074 0.000000 20 C 2.442420 2.733671 2.358439 1.332738 0.000000 21 C 2.636009 3.735437 4.064200 3.638223 2.650230 22 C 3.089969 4.140730 4.662369 4.592107 3.875444 23 C 4.717443 5.578412 6.323335 6.625221 6.135385 24 C 4.825433 5.574260 6.012042 6.189777 5.772195 25 C 6.082772 6.657626 6.907829 7.108964 6.839580 26 C 7.157327 7.719193 8.083314 8.395186 8.145568 27 C 8.364602 8.823417 9.054934 9.366879 9.208971 28 C 8.640762 9.001749 9.007724 9.227811 9.154475 29 C 7.786047 8.121593 7.979916 8.084405 8.023927 30 C 6.473587 6.908434 6.862437 6.941721 6.783142 31 C 10.007051 10.296419 10.219279 10.443465 10.438417 32 H 5.544313 6.155094 6.825847 6.426854 5.617393 33 H 5.553820 6.155575 6.028897 4.912545 3.902767 34 H 1.082983 2.110062 3.400594 3.841581 3.432895 35 H 3.304180 2.190321 1.088587 2.162421 3.331297 36 H 3.478110 4.391492 4.382964 3.706460 2.726981 37 H 5.538135 6.341728 7.176176 7.584912 7.139753 38 H 7.209843 7.845061 8.392117 8.769343 8.457138 39 H 9.228128 9.687611 9.991259 10.361836 10.204938 40 H 8.281913 8.529820 8.207161 8.228005 8.243340 41 H 5.923164 6.333498 6.136684 6.078860 5.920547 42 H 4.315987 5.255417 5.274794 4.259893 2.958474 43 H 4.670072 5.864134 6.283211 5.524096 4.197113 21 22 23 24 25 21 C 0.000000 22 C 1.477784 0.000000 23 C 3.889567 2.424108 0.000000 24 C 3.613639 2.216792 1.368188 0.000000 25 C 4.865785 3.587709 2.539464 1.475146 0.000000 26 C 6.099038 4.722108 3.020874 2.506994 1.401372 27 C 7.284401 5.974364 4.404339 3.778261 2.422032 28 C 7.450964 6.306138 5.206668 4.267211 2.792177 29 C 6.490103 5.518817 4.954187 3.765024 2.422188 30 C 5.128341 4.132613 3.773246 2.485894 1.400746 31 C 8.831924 7.726831 6.620421 5.705172 4.230151 32 H 6.297396 7.325716 9.052661 9.463922 10.892771 33 H 5.004826 6.456668 8.791500 8.600672 9.774612 34 H 2.958919 3.055959 4.259205 4.669248 6.014340 35 H 4.882850 5.288664 6.704511 6.307242 7.018655 36 H 1.085498 2.132479 4.487524 3.913774 4.947930 37 H 4.931714 3.483046 1.080146 2.212804 2.944902 38 H 6.294347 4.840890 2.720429 2.734586 2.162626 39 H 8.229001 6.868793 5.065885 4.653966 3.406230 40 H 6.952397 6.156836 5.897468 4.635051 3.406579 41 H 4.472758 3.735244 4.041149 2.677252 2.147377 42 H 2.751313 4.143126 6.476723 6.199841 7.345939 43 H 3.087621 4.116828 6.092885 6.138831 7.416774 26 27 28 29 30 26 C 0.000000 27 C 1.385669 0.000000 28 C 2.407530 1.400221 0.000000 29 C 2.790675 2.428236 1.399048 0.000000 30 C 2.416140 2.790961 2.407694 1.386844 0.000000 31 C 3.721600 2.455532 1.437975 2.455431 3.722532 32 H 11.916830 13.236434 13.616389 12.741700 11.366348 33 H 11.054121 12.176867 12.160748 11.018907 9.769866 34 H 6.942474 8.220904 8.669629 7.958658 6.629737 35 H 8.141297 8.997041 8.870365 7.862163 6.871422 36 H 6.267428 7.332567 7.315770 6.230601 4.939638 37 H 2.910285 4.244487 5.281690 5.311859 4.314031 38 H 1.084517 2.133146 3.385737 3.875107 3.404138 39 H 2.148937 1.084060 2.156906 3.408983 3.874996 40 H 3.874878 3.409147 2.155702 1.084226 2.150277 41 H 3.394610 3.874311 3.393515 2.147326 1.083411 42 H 8.605806 9.721677 9.746330 8.662115 7.393717 43 H 8.508527 9.725727 9.979075 9.075182 7.759833 31 32 33 34 35 31 C 0.000000 32 H 15.029021 0.000000 33 H 13.451236 4.168942 0.000000 34 H 10.065911 5.527431 6.130692 0.000000 35 H 9.995848 7.855170 7.019802 4.186042 0.000000 36 H 8.635158 6.862825 4.858384 3.969919 5.131734 37 H 6.623788 9.747553 9.769118 4.952133 7.499050 38 H 4.586580 11.772079 11.265727 6.834438 8.512644 39 H 2.674220 14.050606 13.155647 9.003623 9.915698 40 H 2.674131 13.215490 11.202442 8.575266 8.024590 41 H 4.599895 10.737258 8.887987 6.231332 6.185129 42 H 11.055079 5.194288 2.568211 4.799987 6.248702 43 H 11.341525 4.809618 3.514759 4.755667 7.300171 36 37 38 39 40 36 H 0.000000 37 H 5.560516 0.000000 38 H 6.616729 2.247111 0.000000 39 H 8.331565 4.695802 2.459832 0.000000 40 H 6.553025 6.334136 4.959280 4.302038 0.000000 41 H 4.137289 4.788616 4.296494 4.958360 2.482390 42 H 2.485508 7.483117 8.833846 10.688539 8.930174 43 H 3.241955 6.970306 8.535627 10.593127 9.516500 41 42 43 41 H 0.000000 42 H 6.578646 0.000000 43 H 7.135387 1.780134 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276164 0.0637627 0.0618712 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2523382899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000293 -0.000263 0.000180 Rot= 1.000000 0.000005 -0.000005 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2620 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3259 343. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371214 A.U. after 6 cycles NFock= 6 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 -0.000005440 -0.000008133 0.000002036 2 9 0.000000664 0.000000572 -0.000000157 3 9 -0.000002740 -0.000002709 0.000003590 4 8 0.000002411 -0.000013978 -0.000011424 5 1 -0.000003451 0.000009212 0.000014441 6 7 0.000006305 0.000022211 -0.000020227 7 7 0.000006087 -0.000009838 0.000002242 8 7 -0.000015382 0.000006766 -0.000021775 9 7 -0.000003388 0.000002387 -0.000002702 10 7 -0.000005566 0.000002025 0.000004388 11 6 -0.000002000 0.000006514 0.000027361 12 6 0.000007596 -0.000013828 0.000001640 13 6 -0.000001477 -0.000002076 -0.000000439 14 6 -0.000007938 0.000019846 0.000002091 15 6 0.000008874 -0.000013426 -0.000011955 16 6 -0.000004447 0.000011378 0.000001067 17 6 -0.000004095 -0.000004871 0.000000506 18 6 0.000000801 0.000005669 0.000003581 19 6 0.000003262 0.000007599 -0.000006047 20 6 0.000002626 0.000001353 0.000006997 21 6 0.000005244 -0.000003794 0.000008489 22 6 -0.000000000 0.000006422 -0.000001416 23 6 0.000004808 -0.000000661 -0.000005121 24 6 -0.000003496 -0.000003062 0.000004251 25 6 0.000001699 0.000001429 -0.000001347 26 6 0.000000189 -0.000005721 -0.000007918 27 6 -0.000003571 0.000001180 0.000010884 28 6 -0.000002999 -0.000004118 -0.000005951 29 6 -0.000000091 0.000005268 0.000005385 30 6 0.000002511 -0.000009118 -0.000000994 31 6 0.000010088 -0.000013743 -0.000000382 32 1 -0.000000030 0.000005061 0.000000989 33 1 -0.000000537 0.000000832 0.000002063 34 1 0.000001780 0.000000672 -0.000002126 35 1 0.000001822 0.000000087 0.000003909 36 1 0.000000632 -0.000001230 -0.000001494 37 1 0.000001630 -0.000000474 -0.000001827 38 1 -0.000001875 0.000000834 0.000000456 39 1 0.000000443 -0.000002842 -0.000002599 40 1 0.000000351 -0.000004979 0.000000343 41 1 -0.000000149 -0.000001312 0.000001502 42 1 -0.000000757 0.000000636 -0.000000157 43 1 -0.000000394 0.000001961 -0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027361 RMS 0.000006880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019226 RMS 0.000003760 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.35D-08 DEPred=-1.40D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.67D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00182 0.00575 0.01041 0.01111 Eigenvalues --- 0.01438 0.01451 0.01538 0.01715 0.01783 Eigenvalues --- 0.01788 0.01816 0.01866 0.02027 0.02084 Eigenvalues --- 0.02094 0.02114 0.02145 0.02149 0.02180 Eigenvalues --- 0.02182 0.02204 0.02206 0.02213 0.02329 Eigenvalues --- 0.02379 0.02394 0.02481 0.02516 0.02518 Eigenvalues --- 0.02597 0.02903 0.03247 0.03482 0.04662 Eigenvalues --- 0.05683 0.05836 0.06037 0.06416 0.06866 Eigenvalues --- 0.08455 0.08884 0.09277 0.11062 0.12619 Eigenvalues --- 0.12837 0.15505 0.15816 0.15957 0.15985 Eigenvalues --- 0.15994 0.16000 0.16006 0.16024 0.16073 Eigenvalues --- 0.16337 0.17451 0.17804 0.20441 0.21075 Eigenvalues --- 0.22006 0.22362 0.22912 0.22954 0.23515 Eigenvalues --- 0.23752 0.24064 0.24240 0.24595 0.24701 Eigenvalues --- 0.24996 0.25099 0.25983 0.26561 0.27211 Eigenvalues --- 0.29445 0.30106 0.30428 0.31418 0.33240 Eigenvalues --- 0.33364 0.34302 0.34417 0.34800 0.34932 Eigenvalues --- 0.35050 0.35202 0.35252 0.35288 0.35396 Eigenvalues --- 0.35438 0.35517 0.35582 0.35660 0.35863 Eigenvalues --- 0.35967 0.36031 0.38792 0.40014 0.41889 Eigenvalues --- 0.42499 0.44386 0.45730 0.46406 0.46541 Eigenvalues --- 0.46792 0.47676 0.48290 0.48915 0.50196 Eigenvalues --- 0.50417 0.51706 0.51940 0.53025 0.54252 Eigenvalues --- 0.55193 0.55670 0.57220 0.58580 0.61063 Eigenvalues --- 0.64446 0.71929 1.29829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.53824818D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.43476 -1.43476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079320 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00001 0.00001 0.00001 0.00001 3.29514 R2 3.23916 -0.00000 -0.00001 -0.00000 -0.00001 3.23915 R3 2.53568 0.00000 -0.00003 0.00000 -0.00003 2.53566 R4 2.54986 -0.00000 0.00003 0.00000 0.00003 2.54989 R5 1.84807 -0.00002 0.00000 -0.00001 -0.00001 1.84806 R6 2.60627 0.00001 -0.00000 -0.00000 -0.00000 2.60626 R7 2.56103 0.00001 0.00000 0.00001 0.00001 2.56104 R8 2.49867 -0.00000 -0.00002 0.00000 -0.00002 2.49865 R9 2.55185 -0.00001 0.00003 -0.00000 0.00002 2.55188 R10 2.49605 -0.00001 -0.00001 -0.00001 -0.00001 2.49603 R11 2.53405 -0.00000 0.00002 -0.00000 0.00002 2.53407 R12 2.74940 0.00001 -0.00001 0.00001 -0.00001 2.74939 R13 2.45757 0.00000 -0.00000 0.00000 -0.00000 2.45757 R14 2.60370 0.00000 0.00001 0.00000 0.00002 2.60372 R15 2.18835 0.00001 0.00000 0.00000 0.00000 2.18836 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86570 0.00000 0.00003 0.00001 0.00004 2.86574 R19 2.05418 -0.00000 -0.00000 -0.00000 -0.00001 2.05417 R20 2.06609 -0.00000 -0.00001 -0.00000 -0.00001 2.06607 R21 2.94982 -0.00001 -0.00004 0.00003 -0.00001 2.94980 R22 2.77751 0.00000 -0.00001 -0.00002 -0.00003 2.77748 R23 2.79966 -0.00000 0.00000 -0.00003 -0.00003 2.79963 R24 2.78135 -0.00000 -0.00003 -0.00003 -0.00006 2.78129 R25 2.98058 0.00000 0.00007 0.00002 0.00009 2.98067 R26 2.54475 -0.00000 0.00001 0.00001 0.00001 2.54476 R27 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74573 0.00001 0.00001 -0.00002 -0.00001 2.74572 R29 2.54371 0.00000 0.00001 0.00003 0.00004 2.54375 R30 2.05713 -0.00000 0.00000 0.00000 0.00001 2.05714 R31 2.51851 0.00000 0.00001 0.00002 0.00003 2.51854 R32 2.79261 0.00000 -0.00001 0.00000 -0.00000 2.79261 R33 2.05129 -0.00000 -0.00001 -0.00000 -0.00001 2.05129 R34 2.58550 0.00000 0.00001 0.00000 0.00001 2.58551 R35 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R36 2.78762 0.00000 0.00001 0.00000 0.00001 2.78763 R37 2.64821 0.00000 0.00001 0.00000 0.00001 2.64822 R38 2.64703 -0.00000 0.00003 -0.00000 0.00002 2.64705 R39 2.61854 0.00001 -0.00001 0.00001 -0.00001 2.61853 R40 2.04944 -0.00000 -0.00000 -0.00000 -0.00001 2.04943 R41 2.64603 -0.00000 0.00002 -0.00000 0.00001 2.64605 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64382 0.00000 0.00001 -0.00000 0.00001 2.64382 R44 2.71738 -0.00000 -0.00002 -0.00000 -0.00002 2.71736 R45 2.62076 0.00000 -0.00002 0.00000 -0.00001 2.62074 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04735 -0.00000 -0.00001 -0.00000 -0.00001 2.04734 A1 1.55368 -0.00000 0.00001 -0.00000 0.00001 1.55369 A2 1.87030 -0.00001 0.00001 -0.00002 -0.00001 1.87029 A3 1.79483 -0.00002 0.00003 -0.00001 0.00001 1.79484 A4 1.79501 -0.00001 0.00001 -0.00001 -0.00000 1.79501 A5 1.91217 0.00001 -0.00001 0.00001 -0.00000 1.91217 A6 2.09744 -0.00000 -0.00005 -0.00000 -0.00005 2.09738 A7 2.27355 -0.00001 0.00006 -0.00000 0.00006 2.27361 A8 1.94937 0.00000 0.00001 0.00000 0.00001 1.94937 A9 1.99856 0.00002 -0.00002 0.00001 -0.00000 1.99855 A10 2.15963 -0.00001 0.00002 -0.00001 0.00002 2.15965 A11 2.12500 -0.00001 -0.00001 -0.00001 -0.00001 2.12498 A12 1.92419 0.00001 -0.00001 0.00000 -0.00001 1.92418 A13 2.21694 -0.00000 0.00003 0.00000 0.00003 2.21697 A14 2.14205 -0.00000 -0.00001 -0.00001 -0.00002 2.14203 A15 1.92412 0.00001 -0.00003 0.00002 -0.00001 1.92411 A16 1.88819 -0.00000 0.00003 0.00000 0.00003 1.88822 A17 1.90413 -0.00000 0.00000 -0.00001 -0.00001 1.90413 A18 1.96315 -0.00000 0.00001 -0.00000 0.00000 1.96315 A19 1.87324 -0.00000 -0.00001 -0.00001 -0.00002 1.87322 A20 1.91044 0.00000 0.00000 -0.00000 0.00000 1.91045 A21 1.97956 0.00000 0.00001 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2.18091 A40 2.15342 -0.00000 -0.00005 -0.00008 -0.00014 2.15328 A41 2.06063 -0.00001 0.00001 -0.00005 -0.00004 2.06059 A42 2.12902 0.00000 -0.00003 -0.00001 -0.00005 2.12898 A43 2.08502 0.00000 0.00003 0.00007 0.00009 2.08512 A44 2.18391 0.00001 -0.00000 0.00001 0.00001 2.18391 A45 2.03198 -0.00000 0.00004 -0.00001 0.00003 2.03201 A46 2.12912 0.00000 0.00002 -0.00001 0.00000 2.12912 A47 1.93502 -0.00000 0.00002 -0.00003 -0.00001 1.93501 A48 1.94922 -0.00000 -0.00003 0.00002 -0.00001 1.94921 A49 1.99292 -0.00000 -0.00001 0.00000 -0.00001 1.99291 A50 2.19246 0.00000 0.00000 -0.00000 -0.00000 2.19246 A51 2.09773 -0.00000 0.00001 0.00000 0.00001 2.09775 A52 1.93198 0.00000 -0.00000 0.00001 0.00000 1.93198 A53 2.10069 -0.00000 0.00001 -0.00001 0.00001 2.10070 A54 2.25051 -0.00000 -0.00001 0.00000 -0.00001 2.25050 A55 1.99677 -0.00000 -0.00000 -0.00000 -0.00001 1.99676 A56 2.07860 0.00000 0.00000 -0.00000 0.00000 2.07860 A57 2.20780 0.00000 -0.00000 0.00000 0.00000 2.20780 A58 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A59 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00000 2.07941 A61 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A62 2.10091 0.00000 0.00001 0.00001 0.00002 2.10093 A63 2.07577 -0.00000 -0.00001 -0.00001 -0.00002 2.07576 A64 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A65 2.10230 -0.00000 0.00000 -0.00000 0.00000 2.10230 A66 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A68 2.09089 -0.00000 -0.00001 -0.00000 -0.00001 2.09088 A69 2.09217 0.00000 0.00001 -0.00000 0.00000 2.09217 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A72 2.10254 0.00000 0.00000 -0.00000 0.00000 2.10254 A73 2.10601 0.00000 -0.00000 0.00000 0.00000 2.10601 A74 2.07840 -0.00000 -0.00001 -0.00000 -0.00001 2.07840 A75 2.09877 -0.00000 0.00001 -0.00000 0.00000 2.09877 A76 3.14164 0.00000 -0.00003 0.00001 -0.00002 3.14162 A77 3.14170 -0.00001 0.00053 -0.00082 -0.00028 3.14142 D1 0.00866 -0.00000 0.00009 -0.00006 0.00003 0.00869 D2 3.13754 -0.00000 0.00008 -0.00004 0.00004 3.13758 D3 -0.00974 0.00000 -0.00008 0.00007 -0.00001 -0.00975 D4 3.12828 0.00000 0.00007 0.00006 0.00013 3.12840 D5 -0.89795 -0.00000 0.00021 -0.00004 0.00017 -0.89778 D6 1.64468 -0.00000 0.00019 -0.00011 0.00008 1.64476 D7 2.86410 0.00000 0.00023 -0.00010 0.00013 2.86423 D8 -0.00674 0.00000 -0.00021 0.00016 -0.00006 -0.00680 D9 3.13456 0.00000 -0.00005 0.00007 0.00002 3.13458 D10 0.00559 -0.00000 0.00026 -0.00027 -0.00000 0.00559 D11 -3.13136 0.00000 0.00001 -0.00002 -0.00001 -3.13137 D12 -0.00119 -0.00001 0.00010 -0.00018 -0.00009 -0.00127 D13 3.13373 -0.00000 0.00004 -0.00007 -0.00003 3.13370 D14 0.00501 0.00000 0.00008 0.00002 0.00009 0.00510 D15 -3.13631 0.00000 -0.00008 0.00010 0.00002 -3.13629 D16 -0.00296 0.00001 -0.00024 0.00030 0.00006 -0.00290 D17 3.13423 0.00000 -0.00000 0.00007 0.00006 3.13429 D18 -3.13699 0.00000 -0.00017 0.00017 -0.00000 -3.13700 D19 0.00020 -0.00000 0.00006 -0.00006 0.00000 0.00020 D20 -0.82768 -0.00000 -0.00024 -0.00010 -0.00034 -0.82802 D21 -2.98098 -0.00000 -0.00025 -0.00011 -0.00036 -2.98134 D22 1.22523 -0.00000 -0.00027 -0.00011 -0.00038 1.22485 D23 2.30567 0.00000 -0.00031 0.00003 -0.00027 2.30540 D24 0.15238 0.00000 -0.00032 0.00002 -0.00029 0.15208 D25 -1.92460 0.00000 -0.00034 0.00003 -0.00031 -1.92491 D26 -0.00498 0.00000 -0.00008 0.00003 -0.00004 -0.00502 D27 -3.13461 0.00000 -0.00006 0.00001 -0.00005 -3.13467 D28 -0.00285 0.00000 0.00001 0.00002 0.00004 -0.00282 D29 -3.13773 0.00000 0.00002 -0.00001 0.00001 -3.13772 D30 1.20793 0.00000 -0.00001 0.00002 0.00001 1.20794 D31 -1.29197 0.00000 0.00002 0.00008 0.00010 -1.29188 D32 -2.59601 0.00000 -0.00002 0.00007 0.00005 -2.59596 D33 -2.96625 0.00000 0.00001 0.00003 0.00004 -2.96621 D34 0.81704 0.00000 0.00004 0.00009 0.00013 0.81717 D35 -0.48700 -0.00000 0.00000 0.00008 0.00008 -0.48692 D36 -0.86397 0.00000 0.00001 0.00003 0.00004 -0.86394 D37 2.91931 0.00000 0.00004 0.00008 0.00012 2.91944 D38 1.61527 -0.00000 -0.00000 0.00008 0.00007 1.61535 D39 -0.04064 -0.00000 0.00009 -0.00003 0.00006 -0.04059 D40 -2.56030 -0.00000 -0.00011 0.00001 -0.00010 -2.56040 D41 2.45042 -0.00000 0.00007 -0.00009 -0.00002 2.45039 D42 -0.06923 -0.00000 -0.00013 -0.00005 -0.00018 -0.06942 D43 0.07508 -0.00000 0.00001 -0.00001 -0.00001 0.07507 D44 2.66960 -0.00000 0.00001 0.00002 0.00004 2.66964 D45 -2.39630 -0.00000 0.00002 -0.00007 -0.00005 -2.39635 D46 0.19822 -0.00000 0.00002 -0.00003 -0.00001 0.19821 D47 -2.86936 0.00000 -0.00026 0.00016 -0.00009 -2.86945 D48 0.28697 0.00000 -0.00024 0.00015 -0.00008 0.28689 D49 -0.28085 0.00000 -0.00004 0.00010 0.00006 -0.28079 D50 2.87548 -0.00000 -0.00002 0.00009 0.00007 2.87555 D51 2.30006 -0.00000 -0.00025 0.00018 -0.00007 2.29999 D52 -0.82679 -0.00000 -0.00023 0.00017 -0.00006 -0.82686 D53 0.06130 0.00000 0.00028 -0.00025 0.00004 0.06134 D54 3.06587 0.00000 0.00030 -0.00018 0.00012 3.06599 D55 -2.48452 -0.00000 0.00007 -0.00019 -0.00012 -2.48464 D56 0.52004 -0.00000 0.00009 -0.00013 -0.00004 0.52001 D57 1.22849 0.00000 0.00027 -0.00028 -0.00001 1.22848 D58 -2.05013 0.00000 0.00029 -0.00021 0.00008 -2.05005 D59 -0.20688 0.00000 0.00009 -0.00006 0.00004 -0.20684 D60 -2.55914 0.00000 0.00010 -0.00003 0.00007 -2.55907 D61 2.32209 0.00000 -0.00012 0.00004 -0.00008 2.32202 D62 -0.03016 -0.00000 -0.00011 0.00006 -0.00005 -0.03021 D63 3.13380 0.00000 -0.00002 -0.00002 -0.00003 3.13376 D64 -0.21016 0.00000 0.00002 -0.00002 -0.00000 -0.21016 D65 -0.02263 0.00000 -0.00004 -0.00000 -0.00004 -0.02268 D66 2.91659 0.00000 0.00000 -0.00001 -0.00001 2.91659 D67 -2.83380 0.00000 0.00003 -0.00002 0.00000 -2.83379 D68 0.50796 0.00000 -0.00007 -0.00006 -0.00014 0.50783 D69 0.50604 0.00000 -0.00002 -0.00001 -0.00003 0.50600 D70 -2.43539 0.00000 -0.00012 -0.00005 -0.00017 -2.43556 D71 -0.27017 -0.00000 0.00006 -0.00002 0.00004 -0.27013 D72 2.65623 -0.00000 0.00016 0.00002 0.00018 2.65641 D73 2.74680 0.00000 -0.00008 0.00017 0.00009 2.74688 D74 -0.25220 0.00000 -0.00010 0.00010 -0.00000 -0.25221 D75 -0.11830 0.00000 -0.00019 0.00012 -0.00007 -0.11837 D76 3.00987 0.00000 -0.00021 0.00014 -0.00006 3.00981 D77 1.20175 0.00000 -0.00023 0.00013 -0.00010 1.20165 D78 -1.95326 0.00000 -0.00024 0.00016 -0.00008 -1.95335 D79 -2.73478 0.00000 -0.00021 0.00009 -0.00012 -2.73491 D80 0.39339 0.00000 -0.00023 0.00011 -0.00011 0.39328 D81 0.00932 -0.00000 0.00005 -0.00007 -0.00001 0.00931 D82 -3.13958 -0.00000 0.00005 -0.00004 0.00002 -3.13956 D83 -3.12830 -0.00000 -0.00011 -0.00005 -0.00016 -3.12847 D84 0.00599 -0.00000 -0.00012 -0.00002 -0.00014 0.00585 D85 -3.02680 -0.00000 -0.00094 -0.00034 -0.00128 -3.02808 D86 0.11577 -0.00000 -0.00092 -0.00034 -0.00125 0.11452 D87 0.12240 -0.00000 -0.00093 -0.00037 -0.00131 0.12109 D88 -3.01821 -0.00000 -0.00091 -0.00037 -0.00128 -3.01949 D89 -3.13387 -0.00000 -0.00003 -0.00001 -0.00004 -3.13391 D90 0.01581 -0.00000 -0.00010 -0.00004 -0.00014 0.01567 D91 0.00675 -0.00000 -0.00005 -0.00002 -0.00006 0.00668 D92 -3.12676 -0.00000 -0.00012 -0.00004 -0.00016 -3.12692 D93 3.13533 0.00000 0.00002 0.00001 0.00003 3.13536 D94 -0.00495 0.00000 0.00001 0.00001 0.00002 -0.00492 D95 -0.00530 0.00000 0.00004 0.00001 0.00005 -0.00525 D96 3.13761 0.00000 0.00003 0.00001 0.00005 3.13765 D97 -0.00347 -0.00000 0.00003 -0.00000 0.00003 -0.00343 D98 -3.14111 -0.00000 -0.00001 -0.00000 -0.00001 -3.14112 D99 3.13015 0.00000 0.00010 0.00003 0.00013 3.13028 D100 -0.00749 0.00000 0.00006 0.00003 0.00008 -0.00740 D101 -0.00132 0.00000 -0.00001 0.00002 0.00001 -0.00131 D102 -3.14074 0.00000 -0.00004 0.00003 -0.00001 -3.14075 D103 3.13633 0.00000 0.00004 0.00002 0.00006 3.13639 D104 -0.00308 0.00000 0.00001 0.00003 0.00004 -0.00304 D105 0.00275 -0.00000 -0.00000 -0.00002 -0.00002 0.00272 D106 -3.14015 -0.00000 -0.00001 -0.00001 -0.00002 -3.14017 D107 -3.14102 -0.00000 0.00002 -0.00003 -0.00001 -3.14103 D108 -0.00073 -0.00000 0.00002 -0.00002 -0.00000 -0.00073 D109 0.00061 0.00000 -0.00001 0.00001 -0.00001 0.00060 D110 3.14087 0.00000 -0.00001 0.00000 -0.00000 3.14087 D111 -3.13967 -0.00000 -0.00001 -0.00001 -0.00001 -3.13969 D112 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004510 0.000006 NO RMS Displacement 0.000793 0.000004 NO Predicted change in Energy=-1.269128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628716 5.307110 7.290885 2 9 0 -1.108968 7.934048 3.831118 3 9 0 3.896314 9.618656 3.886974 4 8 0 3.107805 5.624679 4.902731 5 1 0 3.251269 5.387512 3.964883 6 7 0 5.262863 7.452343 0.954427 7 7 0 4.348965 6.050364 2.459656 8 7 0 4.952425 7.083673 3.085493 9 7 0 2.051818 7.542708 8.479571 10 7 0 -0.382786 9.407151 15.452489 11 6 0 4.558497 6.317336 1.183156 12 6 0 5.488785 7.908809 2.174628 13 6 0 4.937883 7.168113 4.537884 14 6 0 3.536232 6.925719 5.063567 15 6 0 2.419480 8.007607 4.925696 16 6 0 1.063054 7.515564 4.589782 17 6 0 0.120376 8.369223 4.147022 18 6 0 0.352715 9.799827 4.249613 19 6 0 1.641619 10.184794 4.199648 20 6 0 2.664184 9.346152 4.364806 21 6 0 3.071335 7.577593 6.296117 22 6 0 2.288664 6.919500 7.362974 23 6 0 0.993733 5.528225 8.867587 24 6 0 1.317740 6.766876 9.349989 25 6 0 0.951873 7.318287 10.668380 26 6 0 0.324908 6.525853 11.639370 27 6 0 -0.021860 7.058288 12.870764 28 6 0 0.261573 8.401280 13.147668 29 6 0 0.892219 9.202302 12.189549 30 6 0 1.233207 8.659181 10.959889 31 6 0 -0.095274 8.958407 14.424386 32 1 0 4.190233 5.671450 0.399334 33 1 0 6.018608 8.811001 2.443953 34 1 0 0.830438 6.465417 4.716003 35 1 0 -0.477842 10.438126 4.545887 36 1 0 3.700237 8.369567 6.690525 37 1 0 0.422424 4.743310 9.341110 38 1 0 0.110070 5.481704 11.439956 39 1 0 -0.506347 6.441635 13.619226 40 1 0 1.109914 10.241082 12.411117 41 1 0 1.721267 9.269968 10.209885 42 1 0 5.326916 8.141667 4.825048 43 1 0 5.579714 6.383894 4.948251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134754 0.000000 3 F 5.942898 5.281465 0.000000 4 O 2.826984 4.925720 4.195874 0.000000 5 H 3.701545 5.051179 4.280739 0.977952 0.000000 6 N 7.613130 7.007682 3.893610 4.855279 4.168078 7 N 5.594011 5.934493 3.869733 2.773139 1.977376 8 N 5.646995 6.166001 2.860748 2.972144 2.558167 9 N 2.567078 5.634876 5.366906 4.193773 5.144508 10 N 9.352446 11.736849 12.333555 11.738344 12.701534 11 C 6.848981 6.461085 4.318314 4.052101 3.211140 12 C 6.917013 6.802569 2.896838 4.281223 3.816861 13 C 4.689663 6.136007 2.741115 2.421671 2.518638 14 C 3.349546 4.910553 2.960733 1.379174 1.911646 15 C 3.675883 3.695058 2.419806 2.480457 2.912033 16 C 3.534572 2.338456 3.597818 2.802568 3.115668 17 C 4.640636 1.341811 3.985777 4.126543 4.327386 18 C 5.573331 2.406820 3.566711 5.044695 5.286891 19 C 5.774748 3.573150 2.345618 4.841350 5.065570 20 C 5.093917 4.063931 1.349343 3.786228 4.021870 21 C 2.868067 4.866026 3.263510 2.399318 3.203668 22 C 1.743712 5.004719 4.685355 2.898335 3.849756 23 C 1.714084 5.964508 7.068459 4.494295 5.399332 24 C 2.543134 6.140777 6.680286 4.928190 5.885623 25 C 3.988787 7.167592 7.742667 6.384282 7.345202 26 C 4.700486 8.062742 9.078547 7.344313 8.291994 27 C 6.076682 9.146800 10.129958 8.679838 9.634292 28 C 6.763496 9.428403 10.022664 9.153662 10.116552 29 C 6.301734 8.687726 8.839156 8.414626 9.368184 30 C 4.985419 7.538633 7.618324 7.029331 7.981636 31 C 8.197009 10.690847 11.287416 10.584677 11.547808 32 H 7.361222 6.706565 5.275458 4.631892 3.698028 33 H 7.418973 7.314069 2.690492 4.966992 4.657432 34 H 2.934100 2.588666 4.475466 2.434771 2.754358 35 H 6.188694 2.679482 4.498771 6.012776 6.304962 36 H 3.745702 5.611981 3.075478 3.328903 4.064893 37 H 2.444674 6.548739 8.098426 5.261871 6.109107 38 H 4.421714 8.086684 9.407314 7.193203 8.108805 39 H 6.774477 9.919552 11.144219 9.471367 10.413319 40 H 7.129517 9.157632 8.989574 9.037621 9.974037 41 H 4.922740 7.105180 6.695642 6.586084 7.510954 42 H 5.271789 6.515489 2.260110 3.356444 3.554373 43 H 4.717816 6.956251 3.797871 2.586274 2.716882 6 7 8 9 10 6 N 0.000000 7 N 2.250882 0.000000 8 N 2.184887 1.350394 0.000000 9 N 8.182101 6.613876 6.141687 0.000000 10 N 15.680830 14.229238 13.667685 7.617416 0.000000 11 C 1.355244 1.320845 2.088382 7.811700 15.413537 12 C 1.322230 2.198693 1.340972 7.190208 14.595272 13 C 3.609372 2.432123 1.454917 4.899652 12.347122 14 C 4.488164 2.864810 2.437895 3.775347 11.377430 15 C 4.915702 3.692569 3.264324 3.602962 10.982931 16 C 5.555015 4.181083 4.192448 4.013584 11.120565 17 C 6.121969 5.109332 5.111573 4.815037 11.364157 18 C 6.362270 5.764758 5.467175 5.086658 11.233859 19 C 5.577737 5.239351 4.671158 5.046447 11.459903 20 C 4.687252 4.162968 3.462874 4.534170 11.498890 21 C 5.775131 4.322407 3.753740 2.410001 9.955771 22 C 7.085143 5.389134 5.041767 1.300490 8.874982 23 C 9.194879 7.252020 7.177972 2.308298 7.765423 24 C 9.301576 7.561641 7.249497 1.377829 6.863188 25 C 10.628428 8.973907 8.576692 2.459904 5.388169 26 C 11.807192 10.034255 9.741349 3.741729 4.831417 27 C 13.041574 11.336277 10.977052 4.880304 3.508950 28 C 13.213194 11.681917 11.179783 5.072795 2.595992 29 C 12.181660 10.796047 10.191060 4.226447 3.509185 30 C 10.853749 9.421669 8.849911 2.840531 4.832633 31 C 14.574555 13.090560 12.552466 6.477270 1.158028 32 H 2.151800 2.100880 3.129019 8.565317 16.169893 33 H 2.153089 3.226310 2.128845 7.332986 14.510522 34 H 5.896598 4.200405 4.475666 4.100825 11.198118 35 H 7.400620 6.848568 6.547740 5.500591 10.955634 36 H 6.015474 4.868245 4.027128 2.569371 9.722123 37 H 10.055106 8.029977 8.070375 3.351686 7.729730 38 H 11.848249 9.946728 9.788348 4.096584 5.634932 39 H 13.953582 12.176336 11.881496 5.845735 3.488610 40 H 12.501191 11.273205 10.568887 4.860602 3.489060 41 H 10.075225 8.794129 8.122637 2.467119 5.650730 42 H 3.932045 3.305302 2.070180 4.943739 12.130319 43 H 4.146397 2.796264 2.086397 5.124365 12.451124 11 12 13 14 15 11 C 0.000000 12 C 2.093141 0.000000 13 C 3.481661 2.537145 0.000000 14 C 4.058663 3.622831 1.516484 0.000000 15 C 4.630229 4.122957 2.682816 1.560969 0.000000 16 C 5.025830 5.057144 3.890722 2.586309 1.481498 17 C 5.717663 5.737782 4.980343 3.819926 2.454177 18 C 6.262548 5.853267 5.294600 4.365524 2.817918 19 C 5.706543 4.907290 4.481085 3.867490 2.423294 20 C 4.783832 3.852429 3.153334 2.665939 1.471795 21 C 5.471954 4.789619 2.596740 1.469779 1.577301 22 C 6.610968 6.175633 3.880889 2.616053 2.672342 23 C 8.507687 8.406449 6.082095 4.784126 4.870174 24 C 8.797827 8.377795 6.035129 4.829115 4.725210 25 C 10.197015 9.647596 7.313946 6.184412 5.967198 26 C 11.282694 10.870121 8.492534 7.328962 7.187228 27 C 12.574930 12.062252 9.697834 8.580787 8.365730 28 C 12.882389 12.164452 9.875067 8.846093 8.509545 29 C 11.954301 11.095052 8.891192 7.934309 7.518203 30 C 10.588972 9.790497 7.562411 6.563188 6.184115 31 C 14.281563 13.503331 11.237471 10.244247 9.871835 32 H 1.080354 3.137465 4.463920 4.874010 5.392694 33 H 3.152761 1.080369 2.872559 4.071714 4.445021 34 H 5.138226 5.499288 4.170925 2.766586 2.224270 35 H 7.324861 6.900794 6.326384 5.358898 3.800810 36 H 5.939645 4.878989 2.758464 2.181419 2.210424 37 H 9.280996 9.329891 7.024245 5.723293 5.842923 38 H 11.211099 10.984886 8.590131 7.381199 7.358610 39 H 13.428475 13.002809 10.613114 9.475024 9.305385 40 H 12.383684 11.375399 9.278161 8.418143 7.920536 41 H 9.912101 8.978436 6.850986 5.939208 5.477564 42 H 4.145122 2.665549 1.087022 2.177607 2.912264 43 H 3.901700 3.166484 1.093319 2.117237 3.553031 16 17 18 19 20 16 C 0.000000 17 C 1.346630 0.000000 18 C 2.416228 1.452974 0.000000 19 C 2.758936 2.369230 1.346095 0.000000 20 C 2.442393 2.733639 2.358385 1.332755 0.000000 21 C 2.636024 3.735432 4.064160 3.638237 2.650195 22 C 3.089985 4.140715 4.662317 4.592106 3.875392 23 C 4.717408 5.578330 6.323225 6.625183 6.135308 24 C 4.825451 5.574233 6.011980 6.189756 5.772142 25 C 6.082815 6.657625 6.907793 7.108946 6.839539 26 C 7.156891 7.718493 8.082586 8.394703 8.145280 27 C 8.364258 8.822837 9.054313 9.366453 9.208717 28 C 8.640850 9.001811 9.007754 9.227812 9.154452 29 C 7.786574 8.122316 7.980645 8.084888 8.024161 30 C 6.474186 6.909243 6.863247 6.942273 6.783417 31 C 10.007146 10.296498 10.219330 10.443472 10.438396 32 H 5.544353 6.155232 6.826030 6.427137 5.617582 33 H 5.553400 6.155059 6.028311 4.912006 3.902335 34 H 1.082982 2.110072 3.400592 3.841666 3.432870 35 H 3.304188 2.190278 1.088590 2.162447 3.331295 36 H 3.478100 4.391449 4.382876 3.706403 2.726920 37 H 5.538133 6.341690 7.176111 7.584907 7.139695 38 H 7.208998 7.843773 8.390834 8.768510 8.456666 39 H 9.227525 9.686642 9.990250 10.361151 10.204547 40 H 8.282749 8.531021 8.208423 8.228858 8.243772 41 H 5.924250 6.335023 6.138284 6.079984 5.921136 42 H 4.316002 5.255432 5.274779 4.259918 2.958504 43 H 4.670053 5.864117 6.283169 5.524114 4.197105 21 22 23 24 25 21 C 0.000000 22 C 1.477783 0.000000 23 C 3.889575 2.424119 0.000000 24 C 3.613654 2.216804 1.368192 0.000000 25 C 4.865803 3.587722 2.539474 1.475150 0.000000 26 C 6.099128 4.722167 3.020822 2.507004 1.401377 27 C 7.284470 5.974406 4.404309 3.778267 2.422034 28 C 7.450971 6.306145 5.206687 4.267216 2.792178 29 C 6.490051 5.518793 4.954248 3.765032 2.422195 30 C 5.128286 4.132588 3.773322 2.485909 1.400759 31 C 8.831920 7.726827 6.620431 5.705166 4.230141 32 H 6.297410 7.325699 9.052593 9.463900 10.892766 33 H 5.004686 6.456549 8.791420 8.600578 9.774518 34 H 2.958938 3.055989 4.259184 4.669279 6.014393 35 H 4.882890 5.288692 6.704458 6.307265 7.018718 36 H 1.085495 2.132468 4.487537 3.913778 4.947931 37 H 4.931721 3.483056 1.080144 2.212801 2.944906 38 H 6.294515 4.841003 2.720313 2.734610 2.162637 39 H 8.229103 6.868853 5.065830 4.653972 3.406232 40 H 6.952306 6.156793 5.897552 4.635062 3.406588 41 H 4.472627 3.735176 4.041250 2.677260 2.147380 42 H 2.751339 4.143155 6.476780 6.199890 7.345984 43 H 3.087657 4.116888 6.092994 6.138924 7.416864 26 27 28 29 30 26 C 0.000000 27 C 1.385664 0.000000 28 C 2.407530 1.400227 0.000000 29 C 2.790685 2.428248 1.399051 0.000000 30 C 2.416152 2.790966 2.407688 1.386837 0.000000 31 C 3.721584 2.455522 1.437964 2.455428 3.722518 32 H 11.916759 13.236374 13.616400 12.741781 11.366436 33 H 11.054221 12.176930 12.160627 11.018603 9.769559 34 H 6.942062 8.220585 8.669726 7.959161 6.630305 35 H 8.140503 8.996377 8.870520 7.863199 6.872537 36 H 6.267631 7.332721 7.315744 6.230383 4.939391 37 H 2.910149 4.244404 5.281714 5.311961 4.314147 38 H 1.084513 2.133128 3.385728 3.875113 3.404154 39 H 2.148932 1.084059 2.156913 3.408995 3.875001 40 H 3.874888 3.409159 2.155705 1.084227 2.150273 41 H 3.394615 3.874312 3.393508 2.147316 1.083406 42 H 8.606156 9.721967 9.746338 8.661833 7.393412 43 H 8.509066 9.726183 9.979123 9.074823 7.759436 31 32 33 34 35 31 C 0.000000 32 H 15.029030 0.000000 33 H 13.451099 4.168957 0.000000 34 H 10.066014 5.527408 6.130341 0.000000 35 H 9.996033 7.855319 7.019225 4.186043 0.000000 36 H 8.635117 6.862873 4.858300 3.969921 5.131740 37 H 6.623802 9.747471 9.769041 4.952145 7.499038 38 H 4.586552 11.771961 11.266016 6.833605 8.511166 39 H 2.674211 14.050502 13.155822 9.003052 9.914547 40 H 2.674133 13.215628 11.201998 8.576044 8.026309 41 H 4.599882 10.737413 8.887491 6.232320 6.187209 42 H 11.055067 5.194321 2.568279 4.800002 6.248749 43 H 11.341549 4.809458 3.514966 4.755650 7.300183 36 37 38 39 40 36 H 0.000000 37 H 5.560522 0.000000 38 H 6.617110 2.246763 0.000000 39 H 8.331817 4.695658 2.459808 0.000000 40 H 6.552672 6.334279 4.959287 4.302049 0.000000 41 H 4.136779 4.788778 4.296507 4.958360 2.482385 42 H 2.485564 7.483160 8.834472 10.688996 8.929674 43 H 3.242044 6.970392 8.536579 10.593832 9.515848 41 42 43 41 H 0.000000 42 H 6.578011 0.000000 43 H 7.134551 1.780127 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276178 0.0637619 0.0618722 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2531750337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000865 -0.000620 0.000411 Rot= 1.000000 0.000012 -0.000005 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1678 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3198 1149. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371215 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004955 -0.000007542 -0.000001623 2 9 -0.000006817 -0.000004875 -0.000000098 3 9 -0.000010998 -0.000003133 0.000006461 4 8 0.000004722 -0.000011345 -0.000009167 5 1 -0.000003958 0.000004907 0.000009499 6 7 0.000001596 0.000020405 -0.000030479 7 7 -0.000002903 0.000004576 0.000007547 8 7 -0.000009894 -0.000006155 -0.000023612 9 7 -0.000007185 0.000000553 -0.000000698 10 7 0.000005781 -0.000002395 0.000003138 11 6 0.000010270 0.000005582 0.000027267 12 6 0.000001139 -0.000018367 0.000014888 13 6 -0.000008377 -0.000002787 0.000003377 14 6 0.000001511 0.000020481 -0.000005968 15 6 0.000001998 -0.000013980 0.000003283 16 6 -0.000010785 0.000009939 -0.000000919 17 6 0.000012141 0.000002040 0.000000754 18 6 -0.000002395 0.000006774 -0.000000657 19 6 -0.000001765 -0.000004115 -0.000003464 20 6 0.000017407 0.000015924 -0.000000925 21 6 0.000001132 -0.000003720 0.000008718 22 6 -0.000002025 0.000001101 0.000000840 23 6 0.000008959 0.000004899 -0.000003130 24 6 -0.000002179 -0.000000157 0.000001295 25 6 0.000002768 0.000006644 0.000000342 26 6 0.000002163 -0.000001287 -0.000012141 27 6 -0.000001143 0.000007651 0.000012243 28 6 0.000006729 -0.000010485 -0.000008394 29 6 -0.000002430 0.000003045 0.000012370 30 6 -0.000000040 -0.000020939 -0.000006903 31 6 -0.000012406 -0.000004009 0.000003694 32 1 0.000000203 0.000005947 -0.000001647 33 1 -0.000000688 0.000002622 -0.000000151 34 1 0.000001190 -0.000000360 -0.000002284 35 1 0.000005065 0.000001953 0.000006061 36 1 0.000002602 0.000000615 -0.000002342 37 1 0.000001288 -0.000002421 -0.000003421 38 1 -0.000001979 -0.000001080 -0.000000268 39 1 0.000000568 -0.000002696 -0.000001903 40 1 0.000000485 -0.000005207 0.000000706 41 1 0.000000712 -0.000000205 -0.000000379 42 1 -0.000001189 0.000001941 -0.000000740 43 1 0.000003684 -0.000000338 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030479 RMS 0.000007895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023890 RMS 0.000004136 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.44D-08 DEPred=-1.27D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.82D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00176 0.00474 0.01012 0.01120 Eigenvalues --- 0.01417 0.01446 0.01555 0.01726 0.01787 Eigenvalues --- 0.01789 0.01818 0.01873 0.02033 0.02082 Eigenvalues --- 0.02095 0.02123 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02213 0.02331 Eigenvalues --- 0.02379 0.02407 0.02487 0.02516 0.02531 Eigenvalues --- 0.02607 0.02906 0.03351 0.04354 0.04695 Eigenvalues --- 0.05747 0.05826 0.06233 0.06631 0.06890 Eigenvalues --- 0.08487 0.08833 0.09287 0.11283 0.12556 Eigenvalues --- 0.12868 0.15741 0.15807 0.15935 0.15984 Eigenvalues --- 0.15995 0.16000 0.16006 0.16054 0.16225 Eigenvalues --- 0.16520 0.17706 0.18026 0.20493 0.21067 Eigenvalues --- 0.21997 0.22383 0.22871 0.23187 0.23690 Eigenvalues --- 0.23837 0.24110 0.24284 0.24604 0.24714 Eigenvalues --- 0.25000 0.25127 0.26015 0.26752 0.27300 Eigenvalues --- 0.29770 0.30072 0.30438 0.31827 0.33260 Eigenvalues --- 0.33357 0.34263 0.34399 0.34857 0.34914 Eigenvalues --- 0.35077 0.35119 0.35224 0.35310 0.35384 Eigenvalues --- 0.35437 0.35450 0.35626 0.35682 0.35872 Eigenvalues --- 0.35970 0.36102 0.37403 0.40370 0.41902 Eigenvalues --- 0.42491 0.43280 0.45040 0.45744 0.46466 Eigenvalues --- 0.46865 0.47685 0.48181 0.48744 0.50225 Eigenvalues --- 0.50620 0.51627 0.51936 0.53564 0.54305 Eigenvalues --- 0.55398 0.56825 0.57934 0.60642 0.61537 Eigenvalues --- 0.64822 0.69846 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.53581112D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05897 -1.05897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085255 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 0.00000 0.00002 0.00001 0.00002 3.29516 R2 3.23915 -0.00000 -0.00001 -0.00001 -0.00002 3.23913 R3 2.53566 0.00001 -0.00003 0.00001 -0.00001 2.53564 R4 2.54989 -0.00001 0.00003 -0.00002 0.00001 2.54990 R5 1.84806 -0.00001 -0.00001 -0.00002 -0.00003 1.84803 R6 2.60626 0.00001 -0.00000 0.00002 0.00001 2.60628 R7 2.56104 0.00001 0.00001 0.00001 0.00003 2.56107 R8 2.49865 0.00000 -0.00002 0.00002 -0.00000 2.49865 R9 2.55188 -0.00002 0.00002 -0.00002 0.00000 2.55188 R10 2.49603 -0.00000 -0.00001 -0.00000 -0.00001 2.49602 R11 2.53407 -0.00001 0.00002 -0.00002 -0.00000 2.53407 R12 2.74939 0.00000 -0.00001 0.00001 -0.00000 2.74939 R13 2.45757 0.00000 -0.00000 -0.00000 -0.00000 2.45757 R14 2.60372 -0.00000 0.00002 -0.00000 0.00001 2.60373 R15 2.18836 0.00000 0.00001 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00004 -0.00002 0.00002 2.86576 R19 2.05417 0.00000 -0.00001 0.00000 -0.00000 2.05417 R20 2.06607 0.00000 -0.00001 0.00001 -0.00001 2.06607 R21 2.94980 -0.00000 -0.00001 -0.00002 -0.00003 2.94977 R22 2.77748 0.00000 -0.00003 0.00000 -0.00003 2.77745 R23 2.79963 0.00000 -0.00003 0.00000 -0.00003 2.79960 R24 2.78129 0.00001 -0.00006 0.00002 -0.00004 2.78125 R25 2.98067 -0.00000 0.00009 -0.00001 0.00008 2.98075 R26 2.54476 -0.00001 0.00001 -0.00001 0.00000 2.54476 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74572 0.00000 -0.00001 0.00000 -0.00001 2.74572 R29 2.54375 -0.00000 0.00004 -0.00000 0.00004 2.54379 R30 2.05714 -0.00000 0.00001 -0.00000 0.00000 2.05714 R31 2.51854 -0.00000 0.00003 -0.00000 0.00003 2.51857 R32 2.79261 -0.00000 -0.00000 -0.00001 -0.00001 2.79260 R33 2.05129 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00000 2.58551 R35 2.04118 -0.00000 -0.00001 0.00000 -0.00000 2.04117 R36 2.78763 -0.00000 0.00001 -0.00000 0.00001 2.78763 R37 2.64822 -0.00000 0.00001 -0.00001 0.00001 2.64822 R38 2.64705 -0.00001 0.00002 -0.00002 0.00001 2.64706 R39 2.61853 0.00001 -0.00001 0.00001 0.00000 2.61853 R40 2.04943 -0.00000 -0.00001 0.00000 -0.00001 2.04942 R41 2.64605 -0.00001 0.00001 -0.00001 0.00000 2.64605 R42 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R43 2.64382 -0.00000 0.00001 -0.00001 0.00000 2.64383 R44 2.71736 0.00001 -0.00002 0.00002 -0.00001 2.71735 R45 2.62074 0.00001 -0.00002 0.00001 -0.00000 2.62074 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04734 0.00000 -0.00001 0.00000 -0.00001 2.04734 A1 1.55369 -0.00001 0.00001 -0.00001 -0.00000 1.55368 A2 1.87029 -0.00000 -0.00001 0.00002 0.00001 1.87030 A3 1.79484 -0.00002 0.00001 -0.00004 -0.00002 1.79482 A4 1.79501 -0.00001 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91217 0.00001 -0.00000 0.00000 0.00000 1.91217 A6 2.09738 0.00000 -0.00006 0.00003 -0.00003 2.09735 A7 2.27361 -0.00001 0.00006 -0.00003 0.00003 2.27364 A8 1.94937 -0.00000 0.00001 -0.00000 0.00000 1.94938 A9 1.99855 0.00002 -0.00000 0.00002 0.00002 1.99857 A10 2.15965 -0.00001 0.00002 -0.00003 -0.00001 2.15964 A11 2.12498 -0.00001 -0.00001 0.00001 -0.00001 2.12498 A12 1.92418 0.00001 -0.00001 0.00002 0.00001 1.92419 A13 2.21697 -0.00001 0.00003 -0.00001 0.00002 2.21699 A14 2.14203 -0.00000 -0.00002 -0.00001 -0.00003 2.14199 A15 1.92411 0.00001 -0.00001 0.00001 -0.00000 1.92410 A16 1.88822 -0.00000 0.00003 -0.00001 0.00002 1.88824 A17 1.90413 -0.00000 -0.00001 0.00000 -0.00001 1.90412 A18 1.96315 -0.00000 0.00001 -0.00000 0.00000 1.96316 A19 1.87322 0.00000 -0.00002 0.00001 -0.00001 1.87321 A20 1.91045 0.00000 0.00000 -0.00000 0.00000 1.91045 A21 1.97956 -0.00000 0.00001 -0.00001 -0.00000 1.97956 A22 2.00566 0.00000 -0.00002 0.00001 -0.00000 2.00565 A23 2.00196 -0.00000 -0.00001 -0.00002 -0.00003 2.00193 A24 2.11747 -0.00000 -0.00004 0.00001 -0.00003 2.11744 A25 2.10849 0.00000 0.00003 0.00001 0.00004 2.10853 A26 2.03181 0.00000 0.00003 0.00001 0.00004 2.03185 A27 2.14725 -0.00000 0.00005 0.00000 0.00005 2.14729 A28 1.94752 0.00000 0.00002 -0.00000 0.00002 1.94753 A29 2.07697 0.00000 -0.00002 0.00000 -0.00002 2.07696 A30 2.10638 -0.00000 -0.00007 -0.00001 -0.00008 2.10630 A31 2.10011 0.00000 -0.00001 0.00001 -0.00000 2.10011 A32 2.08551 -0.00000 0.00000 -0.00001 -0.00001 2.08550 A33 2.09747 0.00000 0.00001 0.00000 0.00001 2.09748 A34 2.10967 -0.00001 0.00003 -0.00002 0.00001 2.10968 A35 2.07425 0.00001 -0.00002 0.00002 0.00001 2.07425 A36 2.08175 -0.00000 -0.00001 -0.00001 -0.00002 2.08173 A37 2.01759 -0.00000 0.00009 -0.00001 0.00008 2.01767 A38 2.06524 0.00000 -0.00007 0.00002 -0.00005 2.06519 A39 2.18091 -0.00000 0.00001 -0.00002 -0.00001 2.18090 A40 2.15328 0.00000 -0.00014 0.00002 -0.00012 2.15316 A41 2.06059 -0.00000 -0.00004 0.00000 -0.00004 2.06055 A42 2.12898 0.00000 -0.00005 0.00001 -0.00003 2.12894 A43 2.08512 -0.00000 0.00010 -0.00002 0.00008 2.08520 A44 2.18391 0.00000 0.00001 0.00000 0.00001 2.18392 A45 2.03201 -0.00000 0.00003 -0.00001 0.00002 2.03203 A46 2.12912 0.00000 0.00000 -0.00003 -0.00003 2.12910 A47 1.93501 -0.00000 -0.00001 -0.00001 -0.00002 1.93499 A48 1.94921 0.00000 -0.00001 0.00003 0.00002 1.94923 A49 1.99291 0.00000 -0.00001 0.00001 -0.00000 1.99290 A50 2.19246 0.00000 -0.00000 -0.00001 -0.00001 2.19245 A51 2.09775 -0.00000 0.00001 0.00000 0.00001 2.09776 A52 1.93198 0.00001 0.00000 0.00001 0.00002 1.93200 A53 2.10070 -0.00001 0.00001 -0.00002 -0.00001 2.10069 A54 2.25050 -0.00000 -0.00001 0.00000 -0.00000 2.25050 A55 1.99676 -0.00000 -0.00001 -0.00001 -0.00001 1.99675 A56 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A57 2.20780 0.00000 0.00000 0.00001 0.00002 2.20782 A58 2.11629 0.00000 0.00000 0.00001 0.00001 2.11630 A59 2.08749 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00001 2.07940 A61 2.10647 0.00000 0.00000 0.00000 0.00000 2.10648 A62 2.10093 0.00000 0.00002 0.00001 0.00002 2.10095 A63 2.07576 -0.00000 -0.00002 -0.00001 -0.00003 2.07573 A64 2.08705 -0.00000 -0.00000 -0.00000 -0.00000 2.08704 A65 2.10230 -0.00000 0.00000 -0.00001 -0.00001 2.10229 A66 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A67 2.10013 -0.00000 0.00001 0.00000 0.00001 2.10013 A68 2.09088 -0.00000 -0.00001 0.00000 -0.00001 2.09087 A69 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09218 A70 2.08728 -0.00000 -0.00000 -0.00001 -0.00001 2.08727 A71 2.09336 0.00000 -0.00000 0.00001 0.00001 2.09337 A72 2.10254 -0.00000 0.00000 -0.00000 0.00000 2.10254 A73 2.10601 0.00000 0.00000 0.00001 0.00001 2.10603 A74 2.07840 -0.00000 -0.00001 0.00000 -0.00000 2.07839 A75 2.09877 -0.00000 0.00000 -0.00001 -0.00001 2.09876 A76 3.14162 0.00001 -0.00002 0.00005 0.00002 3.14165 A77 3.14142 0.00001 -0.00030 0.00049 0.00019 3.14160 D1 0.00869 -0.00000 0.00003 -0.00004 -0.00000 0.00868 D2 3.13758 -0.00000 0.00004 -0.00004 0.00001 3.13759 D3 -0.00975 0.00000 -0.00001 0.00004 0.00003 -0.00971 D4 3.12840 0.00000 0.00013 0.00002 0.00016 3.12856 D5 -0.89778 -0.00000 0.00018 -0.00012 0.00006 -0.89772 D6 1.64476 -0.00000 0.00009 -0.00009 -0.00001 1.64476 D7 2.86423 -0.00000 0.00013 -0.00010 0.00004 2.86426 D8 -0.00680 0.00000 -0.00006 0.00015 0.00009 -0.00671 D9 3.13458 -0.00000 0.00002 -0.00005 -0.00003 3.13456 D10 0.00559 -0.00000 -0.00000 -0.00003 -0.00004 0.00555 D11 -3.13137 -0.00000 -0.00001 -0.00003 -0.00004 -3.13141 D12 -0.00127 -0.00000 -0.00009 0.00017 0.00007 -0.00120 D13 3.13370 0.00000 -0.00003 0.00014 0.00011 3.13381 D14 0.00510 -0.00000 0.00010 -0.00020 -0.00010 0.00500 D15 -3.13629 0.00000 0.00002 -0.00001 0.00001 -3.13628 D16 -0.00290 0.00000 0.00006 -0.00009 -0.00002 -0.00292 D17 3.13429 -0.00000 0.00007 -0.00009 -0.00002 3.13428 D18 -3.13700 0.00000 -0.00000 -0.00006 -0.00006 -3.13706 D19 0.00020 -0.00000 0.00000 -0.00006 -0.00006 0.00014 D20 -0.82802 -0.00000 -0.00036 0.00015 -0.00022 -0.82824 D21 -2.98134 -0.00000 -0.00038 0.00015 -0.00023 -2.98157 D22 1.22485 0.00000 -0.00040 0.00016 -0.00024 1.22462 D23 2.30540 0.00000 -0.00029 0.00012 -0.00017 2.30523 D24 0.15208 0.00000 -0.00031 0.00013 -0.00018 0.15190 D25 -1.92491 0.00000 -0.00033 0.00014 -0.00019 -1.92510 D26 -0.00502 0.00000 -0.00005 0.00002 -0.00003 -0.00505 D27 -3.13467 0.00000 -0.00006 0.00002 -0.00004 -3.13470 D28 -0.00282 0.00000 0.00004 0.00001 0.00005 -0.00276 D29 -3.13772 -0.00000 0.00001 -0.00000 0.00001 -3.13771 D30 1.20794 0.00000 0.00001 0.00007 0.00009 1.20802 D31 -1.29188 0.00000 0.00010 0.00004 0.00014 -1.29173 D32 -2.59596 0.00000 0.00005 0.00003 0.00008 -2.59588 D33 -2.96621 0.00000 0.00005 0.00006 0.00011 -2.96610 D34 0.81717 -0.00000 0.00014 0.00003 0.00017 0.81733 D35 -0.48692 -0.00000 0.00009 0.00002 0.00010 -0.48682 D36 -0.86394 0.00000 0.00004 0.00006 0.00010 -0.86383 D37 2.91944 -0.00000 0.00013 0.00003 0.00016 2.91960 D38 1.61535 -0.00000 0.00008 0.00002 0.00010 1.61545 D39 -0.04059 -0.00000 0.00006 -0.00003 0.00003 -0.04056 D40 -2.56040 -0.00000 -0.00011 -0.00005 -0.00016 -2.56056 D41 2.45039 -0.00000 -0.00002 -0.00001 -0.00003 2.45036 D42 -0.06942 -0.00000 -0.00020 -0.00002 -0.00022 -0.06964 D43 0.07507 -0.00000 -0.00001 -0.00007 -0.00007 0.07499 D44 2.66964 -0.00000 0.00004 -0.00001 0.00002 2.66966 D45 -2.39635 -0.00000 -0.00005 -0.00003 -0.00008 -2.39643 D46 0.19821 0.00000 -0.00001 0.00002 0.00002 0.19823 D47 -2.86945 0.00000 -0.00010 -0.00002 -0.00011 -2.86956 D48 0.28689 0.00000 -0.00009 -0.00003 -0.00012 0.28677 D49 -0.28079 -0.00000 0.00006 -0.00000 0.00006 -0.28073 D50 2.87555 -0.00000 0.00007 -0.00001 0.00006 2.87561 D51 2.29999 -0.00000 -0.00007 -0.00003 -0.00010 2.29989 D52 -0.82686 -0.00000 -0.00007 -0.00004 -0.00010 -0.82696 D53 0.06134 0.00000 0.00004 -0.00002 0.00002 0.06136 D54 3.06599 -0.00000 0.00013 -0.00001 0.00012 3.06611 D55 -2.48464 -0.00000 -0.00013 -0.00004 -0.00017 -2.48481 D56 0.52001 -0.00000 -0.00004 -0.00003 -0.00007 0.51994 D57 1.22848 0.00000 -0.00001 -0.00002 -0.00003 1.22846 D58 -2.05005 -0.00000 0.00008 -0.00001 0.00007 -2.04998 D59 -0.20684 0.00000 0.00004 0.00001 0.00005 -0.20679 D60 -2.55907 0.00000 0.00007 0.00001 0.00008 -2.55899 D61 2.32202 0.00000 -0.00008 -0.00002 -0.00010 2.32192 D62 -0.03021 -0.00000 -0.00005 -0.00001 -0.00006 -0.03028 D63 3.13376 0.00000 -0.00004 0.00004 0.00000 3.13376 D64 -0.21016 0.00000 -0.00000 -0.00001 -0.00001 -0.21017 D65 -0.02268 0.00000 -0.00004 0.00005 0.00000 -0.02267 D66 2.91659 0.00000 -0.00001 0.00000 -0.00000 2.91658 D67 -2.83379 -0.00000 0.00000 -0.00001 -0.00001 -2.83380 D68 0.50783 0.00000 -0.00014 0.00008 -0.00006 0.50777 D69 0.50600 0.00000 -0.00004 0.00003 -0.00000 0.50600 D70 -2.43556 0.00000 -0.00018 0.00013 -0.00005 -2.43562 D71 -0.27013 -0.00000 0.00004 -0.00006 -0.00002 -0.27015 D72 2.65641 -0.00000 0.00019 -0.00016 0.00003 2.65644 D73 2.74688 0.00000 0.00009 0.00007 0.00017 2.74705 D74 -0.25221 0.00000 -0.00000 0.00006 0.00006 -0.25215 D75 -0.11837 0.00000 -0.00008 0.00022 0.00014 -0.11823 D76 3.00981 0.00000 -0.00007 0.00022 0.00016 3.00997 D77 1.20165 0.00000 -0.00010 0.00020 0.00010 1.20175 D78 -1.95335 0.00000 -0.00009 0.00020 0.00011 -1.95324 D79 -2.73491 0.00000 -0.00013 0.00018 0.00005 -2.73486 D80 0.39328 0.00000 -0.00012 0.00018 0.00006 0.39334 D81 0.00931 -0.00000 -0.00001 -0.00004 -0.00006 0.00925 D82 -3.13956 -0.00000 0.00002 -0.00002 -0.00001 -3.13957 D83 -3.12847 -0.00000 -0.00017 -0.00002 -0.00019 -3.12866 D84 0.00585 -0.00000 -0.00014 -0.00000 -0.00015 0.00571 D85 -3.02808 -0.00000 -0.00135 -0.00012 -0.00147 -3.02955 D86 0.11452 -0.00000 -0.00133 -0.00012 -0.00145 0.11307 D87 0.12109 -0.00000 -0.00138 -0.00014 -0.00152 0.11958 D88 -3.01949 -0.00000 -0.00136 -0.00014 -0.00150 -3.02099 D89 -3.13391 -0.00000 -0.00004 -0.00001 -0.00005 -3.13396 D90 0.01567 -0.00000 -0.00015 -0.00002 -0.00016 0.01551 D91 0.00668 -0.00000 -0.00007 -0.00001 -0.00008 0.00661 D92 -3.12692 -0.00000 -0.00017 -0.00001 -0.00019 -3.12711 D93 3.13536 0.00000 0.00003 0.00001 0.00004 3.13540 D94 -0.00492 0.00000 0.00002 0.00001 0.00003 -0.00489 D95 -0.00525 0.00000 0.00005 0.00001 0.00006 -0.00519 D96 3.13765 0.00000 0.00005 0.00001 0.00006 3.13771 D97 -0.00343 0.00000 0.00004 0.00001 0.00004 -0.00339 D98 -3.14112 -0.00000 -0.00002 -0.00000 -0.00002 -3.14114 D99 3.13028 0.00000 0.00014 0.00001 0.00015 3.13044 D100 -0.00740 0.00000 0.00009 0.00000 0.00009 -0.00731 D101 -0.00131 -0.00000 0.00001 -0.00001 0.00000 -0.00131 D102 -3.14075 -0.00000 -0.00001 -0.00002 -0.00003 -3.14078 D103 3.13639 0.00000 0.00006 0.00000 0.00007 3.13646 D104 -0.00304 -0.00000 0.00004 -0.00001 0.00003 -0.00301 D105 0.00272 0.00000 -0.00003 0.00001 -0.00002 0.00270 D106 -3.14017 -0.00000 -0.00002 0.00000 -0.00002 -3.14018 D107 -3.14103 0.00000 -0.00001 0.00002 0.00002 -3.14101 D108 -0.00073 0.00000 -0.00000 0.00002 0.00002 -0.00072 D109 0.00060 -0.00000 -0.00001 -0.00001 -0.00002 0.00059 D110 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D111 -3.13969 -0.00000 -0.00001 -0.00000 -0.00002 -3.13970 D112 0.00058 -0.00000 -0.00001 -0.00000 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004944 0.000006 NO RMS Displacement 0.000853 0.000004 NO Predicted change in Energy=-1.267911D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629369 5.306912 7.291099 2 9 0 -1.109058 7.933402 3.831507 3 9 0 3.896022 9.618798 3.887085 4 8 0 3.108183 5.624646 4.902882 5 1 0 3.251627 5.387421 3.965060 6 7 0 5.262411 7.452656 0.954210 7 7 0 4.349142 6.050417 2.459607 8 7 0 4.952339 7.083950 3.085333 9 7 0 2.051943 7.542730 8.479571 10 7 0 -0.382959 9.407372 15.452316 11 6 0 4.558504 6.317378 1.183084 12 6 0 5.488306 7.909237 2.174373 13 6 0 4.937974 7.168368 4.537726 14 6 0 3.536411 6.925775 5.063587 15 6 0 2.419487 8.007456 4.925683 16 6 0 1.063110 7.515219 4.589922 17 6 0 0.120255 8.368742 4.147274 18 6 0 0.352413 9.799373 4.249864 19 6 0 1.641251 10.184616 4.199776 20 6 0 2.663916 9.346056 4.364863 21 6 0 3.071501 7.577617 6.296133 22 6 0 2.288962 6.919467 7.363043 23 6 0 0.994306 5.528048 8.867753 24 6 0 1.317982 6.766834 9.350038 25 6 0 0.951942 7.318308 10.668358 26 6 0 0.323520 6.526327 11.638778 27 6 0 -0.023331 7.058818 12.870126 28 6 0 0.261441 8.401421 13.147543 29 6 0 0.893495 9.202006 12.189984 30 6 0 1.234565 8.658825 10.960374 31 6 0 -0.095521 8.958603 14.424200 32 1 0 4.190367 5.671338 0.399332 33 1 0 6.017841 8.811614 2.443635 34 1 0 0.830675 6.465034 4.716166 35 1 0 -0.478244 10.437518 4.546194 36 1 0 3.700266 8.369740 6.690456 37 1 0 0.423285 4.742993 9.341388 38 1 0 0.107491 5.482509 11.438941 39 1 0 -0.508963 6.442514 13.618132 40 1 0 1.112208 10.240487 12.411940 41 1 0 1.723700 9.269274 10.210800 42 1 0 5.326920 8.141960 4.824870 43 1 0 5.579948 6.384219 4.947991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134804 0.000000 3 F 5.942843 5.281522 0.000000 4 O 2.826911 4.925781 4.195925 0.000000 5 H 3.701450 5.051280 4.280874 0.977937 0.000000 6 N 7.613105 7.007536 3.893706 4.855340 4.168173 7 N 5.594040 5.934618 3.869930 2.773239 1.977497 8 N 5.646987 6.165945 2.860781 2.972199 2.558232 9 N 2.567084 5.634629 5.366714 4.193733 5.144454 10 N 9.352471 11.736396 12.333246 11.738299 12.701467 11 C 6.848994 6.461187 4.318550 4.052185 3.211252 12 C 6.916962 6.802344 2.896783 4.281250 3.816916 13 C 4.689663 6.136009 2.741096 2.421684 2.518628 14 C 3.349527 4.910571 2.960718 1.379182 1.911647 15 C 3.675923 3.695042 2.419766 2.480445 2.912016 16 C 3.534632 2.338457 3.597836 2.802594 3.115699 17 C 4.640675 1.341804 3.985820 4.126587 4.327467 18 C 5.573323 2.406816 3.566705 5.044705 5.286953 19 C 5.774809 3.573203 2.345617 4.841444 5.065717 20 C 5.093901 4.063913 1.349350 3.786256 4.021945 21 C 2.868066 4.866008 3.263398 2.399290 3.203639 22 C 1.743723 5.004633 4.685224 2.898289 3.849698 23 C 1.714073 5.964364 7.068328 4.494220 5.399229 24 C 2.543141 6.140488 6.680109 4.928145 5.885555 25 C 3.988797 7.167188 7.742449 6.384245 7.345139 26 C 4.700482 8.061366 9.078266 7.344364 8.291976 27 C 6.076688 9.145509 10.129653 8.679874 9.634268 28 C 6.763516 9.427928 10.022388 9.153625 10.116491 29 C 6.301773 8.688136 8.838949 8.414523 9.368095 30 C 4.985456 7.539201 7.618158 7.029218 7.981544 31 C 8.197026 10.690343 11.287120 10.584635 11.547743 32 H 7.361248 6.706763 5.275747 4.631983 3.698143 33 H 7.418863 7.313695 2.690206 4.966968 4.657443 34 H 2.934184 2.588685 4.475484 2.434780 2.754345 35 H 6.188671 2.679421 4.498770 6.012772 6.305009 36 H 3.745704 5.611914 3.075282 3.328893 4.064885 37 H 2.444653 6.548708 8.098321 5.261780 6.108986 38 H 4.421713 8.084548 9.407039 7.193360 8.108855 39 H 6.774467 9.917706 11.143875 9.471443 10.413311 40 H 7.129560 9.158629 8.989398 9.037470 9.973923 41 H 4.922791 7.106648 6.695560 6.585902 7.510833 42 H 5.271779 6.515525 2.260080 3.356449 3.554378 43 H 4.717818 6.956242 3.797846 2.586234 2.716770 6 7 8 9 10 6 N 0.000000 7 N 2.250901 0.000000 8 N 2.184897 1.350396 0.000000 9 N 8.182070 6.613932 6.141708 0.000000 10 N 15.680758 14.229280 13.667698 7.617402 0.000000 11 C 1.355258 1.320837 2.088370 7.811726 15.413536 12 C 1.322230 2.198695 1.340972 7.190163 14.595202 13 C 3.609386 2.432101 1.454915 4.899741 12.347216 14 C 4.488169 2.864873 2.437901 3.775344 11.377411 15 C 4.915549 3.692574 3.264214 3.602940 10.982871 16 C 5.554858 4.181136 4.192361 4.013467 11.120384 17 C 6.121817 5.109436 5.111502 4.814822 11.363800 18 C 6.362114 5.764853 5.467081 5.086380 11.233404 19 C 5.577643 5.239510 4.671127 5.046273 11.459545 20 C 4.687184 4.163079 3.462832 4.534018 11.498644 21 C 5.775105 4.322458 3.753731 2.410004 9.955751 22 C 7.085113 5.389182 5.041769 1.300488 8.874974 23 C 9.194836 7.252044 7.177969 2.308295 7.765467 24 C 9.301549 7.561695 7.249528 1.377835 6.863194 25 C 10.628398 8.973968 8.576734 2.459909 5.388173 26 C 11.807232 10.034407 9.741578 3.741806 4.831418 27 C 13.041596 11.336415 10.977254 4.880360 3.508952 28 C 13.213145 11.681973 11.179818 5.072791 2.595991 29 C 12.181554 10.796029 10.190930 4.226389 3.509176 30 C 10.853649 9.421647 8.849766 2.840451 4.832623 31 C 14.574497 13.090611 12.552495 6.477262 1.158031 32 H 2.151804 2.100867 3.129005 8.565351 16.169898 33 H 2.153098 3.226302 2.128825 7.332867 14.510373 34 H 5.896439 4.200426 4.475577 4.100749 11.197998 35 H 7.400464 6.848661 6.547654 5.500282 10.955079 36 H 6.015468 4.868304 4.027140 2.569406 9.722119 37 H 10.055057 8.029983 8.070355 3.351683 7.729806 38 H 11.848386 9.946988 9.788766 4.096740 5.634916 39 H 13.953640 12.176519 11.881798 5.845813 3.488623 40 H 12.501031 11.273126 10.568630 4.860506 3.489052 41 H 10.075070 8.794031 8.122317 2.466952 5.650714 42 H 3.932087 3.305310 2.070190 4.943823 12.130399 43 H 4.146405 2.796134 2.086388 5.124551 12.451367 11 12 13 14 15 11 C 0.000000 12 C 2.093131 0.000000 13 C 3.481638 2.537162 0.000000 14 C 4.058710 3.622796 1.516496 0.000000 15 C 4.630206 4.122743 2.682789 1.560952 0.000000 16 C 5.025848 5.056925 3.890707 2.586314 1.481483 17 C 5.717742 5.737548 4.980338 3.819935 2.454163 18 C 6.262638 5.853005 5.294565 4.365496 2.817888 19 C 5.706692 4.907081 4.481110 3.867538 2.423349 20 C 4.783939 3.852256 3.153339 2.665938 1.471773 21 C 5.471988 4.789553 2.596767 1.469765 1.577345 22 C 6.610993 6.175576 3.880932 2.616040 2.672355 23 C 8.507685 8.406393 6.082130 4.784101 4.870166 24 C 8.797849 8.377760 6.035224 4.829116 4.725185 25 C 10.197037 9.647568 7.314067 6.184417 5.967153 26 C 11.282743 10.870254 8.492959 7.329077 7.186965 27 C 12.574971 12.062359 9.698219 8.580881 8.365491 28 C 12.882401 12.164408 9.875187 8.846089 8.509485 29 C 11.954297 11.094864 8.891037 7.934215 7.518355 30 C 10.588973 9.790302 7.562216 6.563083 6.184320 31 C 14.281568 13.503280 11.237588 10.244238 9.871766 32 H 1.080352 3.137452 4.463891 4.874069 5.392710 33 H 3.152756 1.080369 2.872558 4.071613 4.444703 34 H 5.138208 5.499087 4.170902 2.766584 2.224250 35 H 7.324951 6.900541 6.326360 5.358870 3.800797 36 H 5.939689 4.878951 2.758525 2.181419 2.210445 37 H 9.280983 9.329825 7.024245 5.723257 5.842943 38 H 11.211205 10.985190 8.590835 7.381439 7.358207 39 H 13.428526 13.003005 10.613659 9.475169 9.305027 40 H 12.383657 11.375093 9.277804 8.417979 7.920823 41 H 9.912087 8.978091 6.850484 5.938999 5.478025 42 H 4.145138 2.665585 1.087020 2.177617 2.912288 43 H 3.901582 3.166550 1.093315 2.117236 3.553014 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416214 1.452971 0.000000 19 C 2.759012 2.369300 1.346114 0.000000 20 C 2.442375 2.733624 2.358340 1.332772 0.000000 21 C 2.636036 3.735416 4.064094 3.638238 2.650153 22 C 3.089957 4.140636 4.662185 4.592057 3.875308 23 C 4.717353 5.578211 6.323064 6.625117 6.135211 24 C 4.825323 5.573995 6.011688 6.189583 5.771993 25 C 6.082640 6.657301 6.907400 7.108686 6.839347 26 C 7.156205 7.717412 8.081443 8.393941 8.144825 27 C 8.363637 8.821829 9.053217 9.365704 9.208272 28 C 8.640653 9.001435 9.007288 9.227469 9.154217 29 C 7.786845 8.122648 7.980922 8.085053 8.024192 30 C 6.474557 6.909716 6.863671 6.942558 6.783517 31 C 10.006938 10.296102 10.218839 10.443100 10.438146 32 H 5.544428 6.155394 6.826212 6.427368 5.617744 33 H 5.553067 6.154677 6.027869 4.911590 3.901994 34 H 1.082983 2.110081 3.400587 3.841743 3.432852 35 H 3.304167 2.190245 1.088592 2.162458 3.331267 36 H 3.478080 4.391384 4.382746 3.706320 2.726830 37 H 5.538144 6.341664 7.176045 7.584911 7.139637 38 H 7.207924 7.842124 8.389167 8.767425 8.456056 39 H 9.226629 9.685217 9.988739 10.360124 10.203956 40 H 8.283324 8.531829 8.209224 8.229377 8.243983 41 H 5.925146 6.336272 6.139559 6.080876 5.921561 42 H 4.316026 5.255466 5.274786 4.259970 2.958555 43 H 4.670032 5.864105 6.283134 5.524145 4.197114 21 22 23 24 25 21 C 0.000000 22 C 1.477778 0.000000 23 C 3.889564 2.424115 0.000000 24 C 3.613660 2.216811 1.368194 0.000000 25 C 4.865811 3.587729 2.539489 1.475153 0.000000 26 C 6.099219 4.722228 3.020777 2.507016 1.401380 27 C 7.284540 5.974453 4.404297 3.778279 2.422040 28 C 7.450967 6.306145 5.206722 4.267223 2.792182 29 C 6.489979 5.518756 4.954326 3.765042 2.422205 30 C 5.128206 4.132543 3.773400 2.485915 1.400762 31 C 8.831910 7.726822 6.620463 5.705170 4.230142 32 H 6.297462 7.325738 9.052597 9.463924 10.892787 33 H 5.004539 6.456418 8.791303 8.600477 9.774423 34 H 2.958959 3.055989 4.259154 4.669189 6.014264 35 H 4.882829 5.288549 6.704265 6.306923 7.018247 36 H 1.085493 2.132474 4.487545 3.913817 4.947979 37 H 4.931706 3.483050 1.080141 2.212800 2.944923 38 H 6.294705 4.841137 2.720206 2.734646 2.162650 39 H 8.229207 6.868916 5.065783 4.653980 3.406234 40 H 6.952180 6.156727 5.897647 4.635067 3.406595 41 H 4.472459 3.735082 4.041356 2.677261 2.147379 42 H 2.751365 4.143187 6.476803 6.199976 7.346099 43 H 3.087716 4.116983 6.093084 6.139118 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385666 0.000000 28 C 2.407530 1.400228 0.000000 29 C 2.790691 2.428254 1.399052 0.000000 30 C 2.416151 2.790964 2.407682 1.386836 0.000000 31 C 3.721578 2.455513 1.437960 2.455427 3.722511 32 H 11.916739 13.236354 13.616413 12.741839 11.366506 33 H 11.054343 12.177018 12.160511 11.018287 9.769233 34 H 6.941435 8.220035 8.669586 7.959454 6.630684 35 H 8.139103 8.995021 8.869950 7.863566 6.873075 36 H 6.267893 7.332940 7.315770 6.230204 4.939175 37 H 2.910023 4.244349 5.281770 5.312098 4.314282 38 H 1.084509 2.133110 3.385715 3.875116 3.404160 39 H 2.148928 1.084058 2.156917 3.409001 3.874997 40 H 3.874892 3.409164 2.155708 1.084225 2.150272 41 H 3.394611 3.874306 3.393498 2.147309 1.083403 42 H 8.606604 9.722373 9.746449 8.661631 7.393168 43 H 8.509810 9.726872 9.979392 9.074647 7.759184 31 32 33 34 35 31 C 0.000000 32 H 15.029035 0.000000 33 H 13.450976 4.168954 0.000000 34 H 10.065866 5.527436 6.130051 0.000000 35 H 9.995433 7.855500 7.018792 4.186023 0.000000 36 H 8.635135 6.862931 4.858178 3.969922 5.131619 37 H 6.623859 9.747466 9.768916 4.952178 7.498950 38 H 4.586526 11.771937 11.266353 6.832573 8.509122 39 H 2.674208 14.050448 13.156032 9.002229 9.912671 40 H 2.674140 13.215708 11.201519 8.576610 8.027348 41 H 4.599872 10.737528 8.886954 6.233158 6.188789 42 H 11.055176 5.194335 2.568285 4.800012 6.248774 43 H 11.341823 4.809307 3.515082 4.755614 7.300162 36 37 38 39 40 36 H 0.000000 37 H 5.560516 0.000000 38 H 6.617571 2.246405 0.000000 39 H 8.332137 4.695529 2.459776 0.000000 40 H 6.552337 6.334456 4.959288 4.302056 0.000000 41 H 4.136278 4.788964 4.296516 4.958353 2.482377 42 H 2.485618 7.483150 8.835216 10.689579 8.929235 43 H 3.242172 6.970418 8.537756 10.594790 9.515358 41 42 43 41 H 0.000000 42 H 6.577406 0.000000 43 H 7.133817 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276263 0.0637624 0.0618739 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2610720403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.001169 -0.000806 0.000551 Rot= 1.000000 0.000016 -0.000006 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2617 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2188 182. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371217 A.U. after 6 cycles NFock= 6 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 -0.000001596 -0.000004367 -0.000002935 2 9 -0.000009582 -0.000005887 -0.000000800 3 9 -0.000012990 -0.000003426 0.000006373 4 8 0.000005562 -0.000003830 -0.000004014 5 1 -0.000002807 0.000001562 -0.000001378 6 7 0.000003137 0.000005983 -0.000020886 7 7 0.000009516 -0.000000245 0.000010649 8 7 -0.000016075 -0.000008116 -0.000019244 9 7 -0.000008923 -0.000002015 -0.000000000 10 7 0.000000376 -0.000003598 -0.000004100 11 6 -0.000002740 0.000017847 0.000014677 12 6 0.000004334 -0.000013611 0.000018699 13 6 -0.000012890 -0.000001459 0.000005098 14 6 0.000009048 0.000013049 -0.000012020 15 6 -0.000005668 -0.000009470 0.000016333 16 6 -0.000011267 0.000003175 -0.000002415 17 6 0.000020335 0.000008298 0.000001738 18 6 -0.000002329 0.000006950 -0.000002390 19 6 -0.000007212 -0.000017420 0.000001904 20 6 0.000024840 0.000026817 -0.000009616 21 6 -0.000002084 0.000000118 0.000006200 22 6 -0.000004056 -0.000004464 0.000001970 23 6 0.000007486 0.000007277 0.000000929 24 6 -0.000000154 0.000001520 -0.000001388 25 6 0.000002712 0.000006822 0.000001038 26 6 0.000002660 0.000002415 -0.000008834 27 6 0.000000762 0.000007670 0.000005509 28 6 0.000000750 -0.000008323 -0.000009128 29 6 -0.000004702 -0.000002443 0.000012125 30 6 0.000000370 -0.000021523 -0.000007420 31 6 -0.000001067 -0.000002224 0.000015106 32 1 0.000000784 0.000004853 -0.000003156 33 1 -0.000000122 0.000004049 -0.000002694 34 1 0.000000004 -0.000000170 -0.000001599 35 1 0.000005789 0.000004042 0.000005370 36 1 0.000003603 0.000001484 -0.000001959 37 1 0.000000522 -0.000003577 -0.000004087 38 1 -0.000001865 -0.000002850 -0.000001472 39 1 -0.000000140 -0.000002597 -0.000000504 40 1 0.000000233 -0.000003898 0.000001315 41 1 0.000001144 -0.000000270 -0.000001241 42 1 -0.000001528 0.000003216 -0.000000969 43 1 0.000005832 -0.000001366 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026817 RMS 0.000008016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016483 RMS 0.000004022 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.73D-08 DEPred=-1.27D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.15D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00156 0.00406 0.00975 0.01173 Eigenvalues --- 0.01375 0.01445 0.01565 0.01739 0.01787 Eigenvalues --- 0.01800 0.01818 0.01869 0.02037 0.02080 Eigenvalues --- 0.02095 0.02128 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02214 0.02346 Eigenvalues --- 0.02372 0.02386 0.02515 0.02522 0.02524 Eigenvalues --- 0.02646 0.02927 0.03362 0.04674 0.05437 Eigenvalues --- 0.05788 0.05938 0.06320 0.06712 0.06912 Eigenvalues --- 0.08421 0.08836 0.09275 0.11284 0.12617 Eigenvalues --- 0.12872 0.15627 0.15813 0.15968 0.15985 Eigenvalues --- 0.15995 0.16000 0.16006 0.16059 0.16307 Eigenvalues --- 0.16613 0.17717 0.18753 0.20426 0.21093 Eigenvalues --- 0.21998 0.22371 0.22842 0.23426 0.23686 Eigenvalues --- 0.23829 0.24143 0.24494 0.24681 0.24742 Eigenvalues --- 0.25008 0.25158 0.26053 0.26995 0.27323 Eigenvalues --- 0.29787 0.30395 0.30455 0.31838 0.32829 Eigenvalues --- 0.33461 0.33868 0.34351 0.34643 0.34945 Eigenvalues --- 0.34995 0.35177 0.35226 0.35307 0.35416 Eigenvalues --- 0.35434 0.35499 0.35596 0.35717 0.35897 Eigenvalues --- 0.35969 0.36273 0.36873 0.40278 0.41933 Eigenvalues --- 0.42489 0.43012 0.45239 0.45744 0.46477 Eigenvalues --- 0.47011 0.47751 0.48113 0.48652 0.50242 Eigenvalues --- 0.50765 0.51658 0.51989 0.53236 0.54577 Eigenvalues --- 0.55462 0.56909 0.58126 0.60959 0.63850 Eigenvalues --- 0.65647 0.69147 1.30760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.85572244D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.34673 -1.34673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00116418 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00003 -0.00000 0.00003 3.29519 R2 3.23913 0.00000 -0.00003 0.00000 -0.00002 3.23911 R3 2.53564 0.00001 -0.00002 0.00001 -0.00001 2.53563 R4 2.54990 -0.00002 0.00002 -0.00002 0.00000 2.54990 R5 1.84803 -0.00000 -0.00004 0.00000 -0.00004 1.84800 R6 2.60628 0.00000 0.00002 0.00001 0.00003 2.60630 R7 2.56107 -0.00000 0.00003 -0.00001 0.00003 2.56109 R8 2.49865 0.00000 -0.00000 0.00001 0.00000 2.49866 R9 2.55188 -0.00002 0.00000 -0.00001 -0.00001 2.55187 R10 2.49602 0.00000 -0.00002 0.00001 -0.00001 2.49601 R11 2.53407 -0.00001 -0.00000 -0.00000 -0.00000 2.53407 R12 2.74939 0.00000 -0.00000 0.00000 0.00000 2.74939 R13 2.45757 -0.00000 -0.00000 0.00000 -0.00000 2.45756 R14 2.60373 -0.00001 0.00002 -0.00001 0.00001 2.60374 R15 2.18836 -0.00000 0.00001 -0.00000 0.00000 2.18837 R16 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04156 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86576 -0.00001 0.00003 -0.00002 0.00001 2.86577 R19 2.05417 0.00000 -0.00001 0.00000 -0.00000 2.05417 R20 2.06607 0.00000 -0.00001 0.00000 -0.00001 2.06606 R21 2.94977 -0.00000 -0.00004 -0.00002 -0.00007 2.94970 R22 2.77745 0.00001 -0.00004 0.00002 -0.00001 2.77744 R23 2.79960 0.00000 -0.00004 0.00002 -0.00002 2.79958 R24 2.78125 0.00001 -0.00005 0.00003 -0.00002 2.78122 R25 2.98075 -0.00000 0.00011 -0.00004 0.00008 2.98082 R26 2.54476 -0.00001 0.00000 -0.00001 -0.00000 2.54476 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74572 0.00000 -0.00001 0.00001 0.00001 2.74573 R29 2.54379 -0.00001 0.00005 -0.00003 0.00003 2.54381 R30 2.05714 -0.00000 0.00000 -0.00000 0.00000 2.05714 R31 2.51857 -0.00001 0.00004 -0.00002 0.00002 2.51859 R32 2.79260 0.00000 -0.00001 0.00000 -0.00001 2.79259 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00001 2.58552 R35 2.04117 0.00000 -0.00001 -0.00000 -0.00001 2.04116 R36 2.78763 -0.00000 0.00001 0.00000 0.00001 2.78764 R37 2.64822 -0.00000 0.00001 -0.00000 0.00001 2.64823 R38 2.64706 -0.00001 0.00001 -0.00001 0.00000 2.64706 R39 2.61853 0.00001 0.00000 0.00000 0.00001 2.61854 R40 2.04942 0.00000 -0.00001 0.00000 -0.00001 2.04942 R41 2.64605 -0.00001 0.00000 -0.00000 -0.00000 2.64604 R42 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R43 2.64383 -0.00001 0.00000 -0.00000 -0.00000 2.64382 R44 2.71735 0.00001 -0.00001 0.00001 -0.00000 2.71735 R45 2.62074 0.00001 -0.00000 0.00001 0.00001 2.62075 R46 2.04889 -0.00000 -0.00001 -0.00000 -0.00001 2.04888 R47 2.04734 0.00000 -0.00001 0.00000 -0.00001 2.04733 A1 1.55368 -0.00001 -0.00001 -0.00001 -0.00002 1.55367 A2 1.87030 0.00000 0.00001 0.00001 0.00002 1.87032 A3 1.79482 -0.00002 -0.00003 -0.00002 -0.00005 1.79477 A4 1.79500 -0.00001 -0.00001 -0.00001 -0.00002 1.79498 A5 1.91217 0.00001 0.00000 -0.00000 0.00000 1.91217 A6 2.09735 0.00000 -0.00004 0.00002 -0.00002 2.09733 A7 2.27364 -0.00001 0.00004 -0.00002 0.00002 2.27366 A8 1.94938 0.00000 0.00001 -0.00000 0.00000 1.94938 A9 1.99857 0.00001 0.00003 0.00001 0.00004 1.99861 A10 2.15964 -0.00001 -0.00001 -0.00001 -0.00003 2.15961 A11 2.12498 -0.00000 -0.00001 0.00000 -0.00001 2.12497 A12 1.92419 0.00001 0.00002 0.00001 0.00003 1.92422 A13 2.21699 -0.00001 0.00003 -0.00002 0.00001 2.21700 A14 2.14199 0.00000 -0.00004 0.00001 -0.00003 2.14196 A15 1.92410 0.00000 -0.00000 -0.00000 -0.00001 1.92410 A16 1.88824 -0.00000 0.00002 -0.00001 0.00002 1.88825 A17 1.90412 -0.00000 -0.00001 0.00000 -0.00001 1.90411 A18 1.96316 -0.00000 0.00000 -0.00000 -0.00000 1.96316 A19 1.87321 0.00000 -0.00001 0.00001 -0.00000 1.87321 A20 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A21 1.97956 -0.00001 -0.00000 -0.00001 -0.00001 1.97954 A22 2.00565 0.00000 -0.00001 0.00001 0.00001 2.00566 A23 2.00193 0.00000 -0.00004 0.00001 -0.00003 2.00190 A24 2.11744 0.00000 -0.00004 0.00001 -0.00003 2.11741 A25 2.10853 0.00000 0.00005 -0.00002 0.00004 2.10856 A26 2.03185 0.00000 0.00005 0.00002 0.00007 2.03193 A27 2.14729 -0.00001 0.00006 -0.00003 0.00003 2.14732 A28 1.94753 0.00000 0.00002 -0.00001 0.00001 1.94754 A29 2.07696 0.00000 -0.00002 -0.00000 -0.00003 2.07693 A30 2.10630 -0.00000 -0.00011 0.00003 -0.00009 2.10621 A31 2.10011 -0.00000 -0.00000 0.00000 -0.00000 2.10010 A32 2.08550 0.00000 -0.00002 -0.00000 -0.00002 2.08548 A33 2.09748 0.00000 0.00002 0.00000 0.00002 2.09750 A34 2.10968 -0.00001 0.00001 -0.00001 0.00000 2.10968 A35 2.07425 0.00001 0.00001 0.00001 0.00001 2.07427 A36 2.08173 0.00000 -0.00002 0.00000 -0.00002 2.08171 A37 2.01767 -0.00000 0.00010 -0.00006 0.00005 2.01771 A38 2.06519 0.00001 -0.00007 0.00004 -0.00003 2.06516 A39 2.18090 -0.00000 -0.00002 0.00000 -0.00002 2.18088 A40 2.15316 0.00001 -0.00016 0.00008 -0.00008 2.15308 A41 2.06055 0.00000 -0.00005 0.00002 -0.00003 2.06052 A42 2.12894 0.00001 -0.00005 0.00004 -0.00001 2.12894 A43 2.08520 -0.00001 0.00011 -0.00007 0.00005 2.08525 A44 2.18392 0.00000 0.00001 0.00001 0.00001 2.18393 A45 2.03203 -0.00000 0.00003 -0.00001 0.00002 2.03204 A46 2.12910 -0.00000 -0.00004 -0.00000 -0.00004 2.12906 A47 1.93499 -0.00000 -0.00003 0.00001 -0.00002 1.93497 A48 1.94923 0.00000 0.00002 0.00001 0.00003 1.94925 A49 1.99290 0.00000 -0.00000 0.00001 0.00000 1.99291 A50 2.19245 0.00000 -0.00001 0.00000 -0.00001 2.19244 A51 2.09776 -0.00001 0.00002 -0.00001 0.00000 2.09776 A52 1.93200 0.00000 0.00002 0.00001 0.00003 1.93203 A53 2.10069 -0.00001 -0.00002 -0.00002 -0.00004 2.10065 A54 2.25050 0.00000 -0.00000 0.00001 0.00001 2.25050 A55 1.99675 -0.00000 -0.00002 -0.00000 -0.00002 1.99673 A56 2.07860 -0.00000 -0.00000 -0.00000 -0.00001 2.07859 A57 2.20782 0.00001 0.00002 0.00001 0.00003 2.20784 A58 2.11630 0.00000 0.00001 0.00000 0.00002 2.11632 A59 2.08749 -0.00000 0.00000 0.00000 0.00000 2.08749 A60 2.07940 -0.00000 -0.00001 -0.00000 -0.00002 2.07938 A61 2.10648 0.00000 0.00000 0.00000 0.00001 2.10649 A62 2.10095 -0.00000 0.00003 -0.00000 0.00003 2.10098 A63 2.07573 -0.00000 -0.00004 -0.00000 -0.00004 2.07569 A64 2.08704 0.00000 -0.00000 0.00000 -0.00000 2.08704 A65 2.10229 -0.00000 -0.00001 0.00000 -0.00001 2.10228 A66 2.09384 -0.00000 0.00001 -0.00000 0.00001 2.09385 A67 2.10013 -0.00000 0.00001 -0.00001 0.00000 2.10014 A68 2.09087 0.00000 -0.00001 0.00001 -0.00001 2.09087 A69 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A70 2.08727 0.00000 -0.00001 0.00000 -0.00001 2.08726 A71 2.09337 -0.00000 0.00001 -0.00000 0.00001 2.09338 A72 2.10254 -0.00000 0.00000 -0.00000 0.00000 2.10254 A73 2.10603 0.00000 0.00002 0.00000 0.00002 2.10604 A74 2.07839 -0.00000 -0.00000 0.00000 -0.00000 2.07839 A75 2.09876 -0.00000 -0.00001 -0.00000 -0.00001 2.09875 A76 3.14165 0.00000 0.00003 0.00002 0.00005 3.14170 A77 3.14160 -0.00000 0.00026 -0.00028 -0.00003 3.14158 D1 0.00868 -0.00000 -0.00001 -0.00004 -0.00005 0.00864 D2 3.13759 -0.00000 0.00001 -0.00002 -0.00001 3.13758 D3 -0.00971 0.00000 0.00005 0.00004 0.00009 -0.00963 D4 3.12856 0.00000 0.00021 0.00001 0.00023 3.12879 D5 -0.89772 -0.00000 0.00008 -0.00001 0.00007 -0.89765 D6 1.64476 -0.00000 -0.00001 0.00002 0.00001 1.64477 D7 2.86426 -0.00000 0.00005 0.00001 0.00006 2.86433 D8 -0.00671 -0.00000 0.00012 -0.00021 -0.00009 -0.00680 D9 3.13456 0.00000 -0.00004 0.00003 -0.00001 3.13455 D10 0.00555 -0.00000 -0.00005 0.00010 0.00005 0.00560 D11 -3.13141 0.00000 -0.00006 0.00008 0.00002 -3.13139 D12 -0.00120 -0.00001 0.00010 -0.00015 -0.00005 -0.00125 D13 3.13381 -0.00000 0.00015 -0.00013 0.00002 3.13383 D14 0.00500 0.00000 -0.00014 0.00023 0.00009 0.00509 D15 -3.13628 0.00000 0.00002 -0.00001 0.00001 -3.13627 D16 -0.00292 0.00000 -0.00003 0.00003 -0.00000 -0.00292 D17 3.13428 0.00000 -0.00002 0.00005 0.00003 3.13431 D18 -3.13706 0.00000 -0.00009 0.00000 -0.00008 -3.13714 D19 0.00014 -0.00000 -0.00008 0.00003 -0.00005 0.00009 D20 -0.82824 -0.00000 -0.00029 0.00008 -0.00021 -0.82845 D21 -2.98157 0.00000 -0.00031 0.00009 -0.00021 -2.98178 D22 1.22462 0.00000 -0.00032 0.00010 -0.00022 1.22440 D23 2.30523 0.00000 -0.00023 0.00011 -0.00012 2.30510 D24 0.15190 0.00000 -0.00025 0.00012 -0.00013 0.15177 D25 -1.92510 0.00000 -0.00026 0.00012 -0.00013 -1.92523 D26 -0.00505 0.00000 -0.00003 0.00003 -0.00000 -0.00505 D27 -3.13470 0.00000 -0.00005 0.00001 -0.00004 -3.13475 D28 -0.00276 0.00000 0.00007 0.00000 0.00007 -0.00269 D29 -3.13771 -0.00000 0.00001 -0.00001 0.00000 -3.13771 D30 1.20802 0.00000 0.00012 -0.00005 0.00006 1.20809 D31 -1.29173 -0.00000 0.00019 -0.00008 0.00011 -1.29162 D32 -2.59588 0.00000 0.00011 -0.00007 0.00004 -2.59584 D33 -2.96610 -0.00000 0.00014 -0.00007 0.00008 -2.96602 D34 0.81733 -0.00000 0.00022 -0.00010 0.00012 0.81746 D35 -0.48682 -0.00000 0.00014 -0.00008 0.00006 -0.48676 D36 -0.86383 0.00000 0.00014 -0.00006 0.00008 -0.86376 D37 2.91960 -0.00000 0.00022 -0.00009 0.00012 2.91972 D38 1.61545 0.00000 0.00013 -0.00007 0.00006 1.61550 D39 -0.04056 0.00000 0.00004 0.00001 0.00005 -0.04050 D40 -2.56056 0.00000 -0.00021 0.00006 -0.00015 -2.56070 D41 2.45036 -0.00000 -0.00004 0.00004 -0.00000 2.45036 D42 -0.06964 0.00000 -0.00029 0.00009 -0.00020 -0.06984 D43 0.07499 -0.00000 -0.00010 -0.00002 -0.00012 0.07488 D44 2.66966 -0.00000 0.00003 -0.00002 0.00002 2.66967 D45 -2.39643 -0.00000 -0.00011 0.00001 -0.00010 -2.39653 D46 0.19823 0.00000 0.00003 0.00001 0.00003 0.19826 D47 -2.86956 0.00000 -0.00015 -0.00003 -0.00018 -2.86975 D48 0.28677 0.00000 -0.00016 -0.00002 -0.00018 0.28659 D49 -0.28073 -0.00000 0.00008 -0.00008 0.00000 -0.28073 D50 2.87561 -0.00000 0.00008 -0.00008 0.00001 2.87561 D51 2.29989 -0.00000 -0.00014 -0.00006 -0.00019 2.29969 D52 -0.82696 -0.00000 -0.00014 -0.00005 -0.00019 -0.82715 D53 0.06136 -0.00000 0.00002 0.00011 0.00013 0.06149 D54 3.06611 -0.00000 0.00016 0.00003 0.00019 3.06630 D55 -2.48481 0.00000 -0.00023 0.00015 -0.00008 -2.48489 D56 0.51994 -0.00000 -0.00009 0.00007 -0.00002 0.51991 D57 1.22846 0.00000 -0.00004 0.00014 0.00010 1.22855 D58 -2.04998 -0.00000 0.00010 0.00005 0.00015 -2.04982 D59 -0.20679 -0.00000 0.00007 0.00003 0.00009 -0.20670 D60 -2.55899 0.00000 0.00011 0.00002 0.00013 -2.55886 D61 2.32192 -0.00000 -0.00013 0.00004 -0.00009 2.32183 D62 -0.03028 0.00000 -0.00009 0.00003 -0.00005 -0.03033 D63 3.13376 0.00000 0.00000 0.00004 0.00004 3.13381 D64 -0.21017 0.00000 -0.00001 0.00002 0.00001 -0.21015 D65 -0.02267 0.00000 0.00001 0.00003 0.00004 -0.02264 D66 2.91658 0.00000 -0.00000 0.00001 0.00000 2.91659 D67 -2.83380 -0.00000 -0.00001 0.00002 0.00000 -2.83380 D68 0.50777 0.00000 -0.00008 0.00009 0.00001 0.50777 D69 0.50600 0.00000 -0.00000 0.00004 0.00004 0.50604 D70 -2.43562 0.00000 -0.00007 0.00011 0.00004 -2.43558 D71 -0.27015 -0.00000 -0.00003 -0.00004 -0.00008 -0.27023 D72 2.65644 -0.00000 0.00004 -0.00012 -0.00008 2.65636 D73 2.74705 -0.00000 0.00022 -0.00010 0.00012 2.74717 D74 -0.25215 0.00000 0.00008 -0.00001 0.00007 -0.25208 D75 -0.11823 0.00000 0.00019 0.00007 0.00026 -0.11797 D76 3.00997 0.00000 0.00021 0.00009 0.00030 3.01027 D77 1.20175 0.00000 0.00013 0.00006 0.00019 1.20194 D78 -1.95324 0.00000 0.00015 0.00008 0.00023 -1.95301 D79 -2.73486 0.00000 0.00007 0.00007 0.00014 -2.73472 D80 0.39334 0.00000 0.00008 0.00009 0.00018 0.39352 D81 0.00925 -0.00000 -0.00008 -0.00003 -0.00011 0.00914 D82 -3.13957 -0.00000 -0.00001 -0.00002 -0.00003 -3.13960 D83 -3.12866 -0.00000 -0.00026 -0.00000 -0.00026 -3.12892 D84 0.00571 -0.00000 -0.00020 0.00001 -0.00018 0.00552 D85 -3.02955 -0.00000 -0.00198 -0.00006 -0.00204 -3.03158 D86 0.11307 -0.00000 -0.00195 -0.00006 -0.00201 0.11106 D87 0.11958 -0.00000 -0.00205 -0.00007 -0.00212 0.11746 D88 -3.02099 -0.00000 -0.00201 -0.00008 -0.00209 -3.02308 D89 -3.13396 -0.00000 -0.00007 -0.00001 -0.00008 -3.13405 D90 0.01551 -0.00000 -0.00022 -0.00002 -0.00024 0.01527 D91 0.00661 -0.00000 -0.00010 -0.00000 -0.00011 0.00650 D92 -3.12711 -0.00000 -0.00025 -0.00001 -0.00026 -3.12737 D93 3.13540 0.00000 0.00005 0.00001 0.00006 3.13546 D94 -0.00489 0.00000 0.00004 0.00001 0.00005 -0.00484 D95 -0.00519 0.00000 0.00008 0.00000 0.00009 -0.00510 D96 3.13771 0.00000 0.00007 0.00000 0.00008 3.13779 D97 -0.00339 0.00000 0.00006 -0.00000 0.00006 -0.00333 D98 -3.14114 0.00000 -0.00003 0.00000 -0.00002 -3.14116 D99 3.13044 0.00000 0.00021 0.00000 0.00021 3.13065 D100 -0.00731 0.00000 0.00012 0.00001 0.00013 -0.00718 D101 -0.00131 0.00000 0.00001 0.00001 0.00001 -0.00129 D102 -3.14078 0.00000 -0.00004 0.00002 -0.00002 -3.14080 D103 3.13646 0.00000 0.00009 0.00000 0.00009 3.13655 D104 -0.00301 0.00000 0.00004 0.00001 0.00005 -0.00295 D105 0.00270 -0.00000 -0.00002 -0.00001 -0.00003 0.00267 D106 -3.14018 -0.00000 -0.00002 -0.00000 -0.00003 -3.14021 D107 -3.14101 -0.00000 0.00002 -0.00002 0.00000 -3.14101 D108 -0.00072 -0.00000 0.00002 -0.00001 0.00001 -0.00070 D109 0.00059 0.00000 -0.00002 0.00000 -0.00002 0.00057 D110 3.14086 0.00000 -0.00001 0.00001 -0.00001 3.14085 D111 -3.13970 -0.00000 -0.00002 -0.00000 -0.00003 -3.13973 D112 0.00057 -0.00000 -0.00001 -0.00000 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006753 0.000006 NO RMS Displacement 0.001164 0.000004 NO Predicted change in Energy=-1.427867D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630371 5.306570 7.291410 2 9 0 -1.109245 7.932590 3.832277 3 9 0 3.895575 9.618907 3.887020 4 8 0 3.108728 5.624594 4.903016 5 1 0 3.252139 5.387312 3.965224 6 7 0 5.261886 7.453021 0.953886 7 7 0 4.349349 6.050503 2.459517 8 7 0 4.952234 7.084305 3.085090 9 7 0 2.052107 7.542741 8.479545 10 7 0 -0.383475 9.407810 15.451919 11 6 0 4.558384 6.317515 1.182959 12 6 0 5.487756 7.909738 2.174004 13 6 0 4.938097 7.168735 4.537485 14 6 0 3.536667 6.925853 5.063577 15 6 0 2.419507 8.007243 4.925700 16 6 0 1.063165 7.514767 4.590182 17 6 0 0.120058 8.368136 4.147780 18 6 0 0.351994 9.798803 4.250418 19 6 0 1.640748 10.184337 4.200051 20 6 0 2.663573 9.345915 4.364928 21 6 0 3.071757 7.577625 6.296153 22 6 0 2.289412 6.919375 7.363138 23 6 0 0.995209 5.527738 8.868008 24 6 0 1.318345 6.766743 9.350096 25 6 0 0.952034 7.318328 10.668299 26 6 0 0.321632 6.526975 11.637953 27 6 0 -0.025354 7.059558 12.869227 28 6 0 0.261217 8.401635 13.147324 29 6 0 0.895174 9.201613 12.190518 30 6 0 1.236379 8.658334 10.960986 31 6 0 -0.095905 8.958909 14.423896 32 1 0 4.190369 5.671302 0.399295 33 1 0 6.016998 8.812314 2.443172 34 1 0 0.830977 6.464525 4.716416 35 1 0 -0.478720 10.436756 4.547002 36 1 0 3.700351 8.369937 6.690363 37 1 0 0.424628 4.742466 9.341806 38 1 0 0.104003 5.483602 11.437554 39 1 0 -0.512537 6.443734 13.616617 40 1 0 1.115254 10.239693 12.412986 41 1 0 1.726974 9.268320 10.211993 42 1 0 5.326891 8.142405 4.824569 43 1 0 5.580295 6.384717 4.947642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.942834 5.281560 0.000000 4 O 2.826854 4.925913 4.195940 0.000000 5 H 3.701373 5.051514 4.280949 0.977918 0.000000 6 N 7.613105 7.007598 3.893731 4.855396 4.168260 7 N 5.594056 5.934893 3.870036 2.773306 1.977586 8 N 5.646968 6.165987 2.860739 2.972226 2.558269 9 N 2.567098 5.634113 5.366575 4.193721 5.144419 10 N 9.352522 11.735379 12.332953 11.738294 12.701428 11 C 6.848974 6.461375 4.318617 4.052218 3.211317 12 C 6.916918 6.802265 2.896675 4.281257 3.816947 13 C 4.689650 6.136052 2.741040 2.421689 2.518612 14 C 3.349520 4.910613 2.960683 1.379197 1.911660 15 C 3.675997 3.695029 2.419731 2.480434 2.912015 16 C 3.534754 2.338453 3.597831 2.802667 3.115806 17 C 4.640759 1.341800 3.985844 4.126687 4.327652 18 C 5.573333 2.406825 3.566705 5.044748 5.287100 19 C 5.774879 3.573245 2.345622 4.841527 5.065884 20 C 5.093929 4.063909 1.349352 3.786281 4.022028 21 C 2.868069 4.865949 3.263347 2.399276 3.203629 22 C 1.743738 5.004444 4.685150 2.898264 3.849660 23 C 1.714061 5.964112 7.068241 4.494163 5.399143 24 C 2.543159 6.139929 6.679982 4.928133 5.885511 25 C 3.988821 7.166407 7.742277 6.384242 7.345102 26 C 4.700492 8.059265 9.078000 7.344492 8.292013 27 C 6.076712 9.143494 10.129363 8.679982 9.634295 28 C 6.763560 9.426997 10.022153 9.153627 10.116458 29 C 6.301836 8.688401 8.838814 8.414426 9.368011 30 C 4.985513 7.539705 7.618072 7.029101 7.981451 31 C 8.197071 10.689368 11.286863 10.584634 11.547706 32 H 7.361241 6.707063 5.275861 4.632023 3.698213 33 H 7.418770 7.313471 2.689930 4.966933 4.657438 34 H 2.934363 2.588702 4.475465 2.434841 2.754397 35 H 6.188607 2.679411 4.498767 6.012772 6.305130 36 H 3.745703 5.611786 3.075187 3.328893 4.064890 37 H 2.444617 6.548631 8.098262 5.261691 6.108868 38 H 4.421725 8.081445 9.406771 7.193638 8.108992 39 H 6.774469 9.914941 11.143529 9.471609 10.413366 40 H 7.129628 9.159678 8.989309 9.037296 9.973794 41 H 4.922865 7.108381 6.695597 6.585682 7.510690 42 H 5.271767 6.515559 2.260027 3.356452 3.554379 43 H 4.717791 6.956285 3.797787 2.586199 2.716665 6 7 8 9 10 6 N 0.000000 7 N 2.250934 0.000000 8 N 2.184918 1.350391 0.000000 9 N 8.182071 6.613987 6.141746 0.000000 10 N 15.680698 14.229323 13.667733 7.617384 0.000000 11 C 1.355272 1.320830 2.088346 7.811708 15.413473 12 C 1.322232 2.198691 1.340970 7.190147 14.595157 13 C 3.609410 2.432081 1.454916 4.899863 12.347367 14 C 4.488190 2.864928 2.437898 3.775355 11.377402 15 C 4.915444 3.692584 3.264102 3.602854 10.982695 16 C 5.554792 4.181244 4.192309 4.013220 11.119969 17 C 6.121829 5.109652 5.111502 4.814383 11.363012 18 C 6.362142 5.765060 5.467055 5.085835 11.232427 19 C 5.577662 5.239710 4.671111 5.045920 11.458840 20 C 4.687161 4.163191 3.462778 4.533807 11.498249 21 C 5.775120 4.322512 3.753729 2.410001 9.955715 22 C 7.085118 5.389228 5.041777 1.300486 8.874966 23 C 9.194812 7.252054 7.177958 2.308284 7.765541 24 C 9.301550 7.561750 7.249572 1.377838 6.863211 25 C 10.628395 8.974030 8.576795 2.459912 5.388186 26 C 11.807326 10.034600 9.741897 3.741906 4.831431 27 C 13.041667 11.336590 10.977537 4.880432 3.508966 28 C 13.213118 11.682031 11.179872 5.072785 2.595992 29 C 12.181447 10.795980 10.190757 4.226306 3.509160 30 C 10.853549 9.421588 8.849569 2.840336 4.832611 31 C 14.574457 13.090663 12.552544 6.477252 1.158033 32 H 2.151800 2.100853 3.128979 8.565331 16.169819 33 H 2.153102 3.226286 2.128802 7.332801 14.510278 34 H 5.896330 4.200469 4.475501 4.100592 11.197717 35 H 7.400521 6.848872 6.547623 5.499573 10.953767 36 H 6.015505 4.868370 4.027164 2.569462 9.722123 37 H 10.055017 8.029962 8.070310 3.351674 7.729939 38 H 11.848615 9.947335 9.789343 4.096948 5.634906 39 H 13.953758 12.176758 11.882218 5.845915 3.488658 40 H 12.500843 11.272986 10.568280 4.860370 3.489030 41 H 10.074892 8.793865 8.121881 2.466720 5.650689 42 H 3.932133 3.305316 2.070201 4.943951 12.130544 43 H 4.146414 2.796014 2.086380 5.124790 12.451726 11 12 13 14 15 11 C 0.000000 12 C 2.093102 0.000000 13 C 3.481610 2.537174 0.000000 14 C 4.058717 3.622763 1.516500 0.000000 15 C 4.630129 4.122559 2.682742 1.560917 0.000000 16 C 5.025847 5.056770 3.890709 2.586336 1.481475 17 C 5.717862 5.737430 4.980355 3.819958 2.454154 18 C 6.262778 5.852872 5.294526 4.365456 2.817854 19 C 5.706817 4.906948 4.481097 3.867545 2.423380 20 C 4.783977 3.852111 3.153307 2.665915 1.471760 21 C 5.471992 4.789516 2.596792 1.469759 1.577384 22 C 6.610982 6.175543 3.880983 2.616040 2.672355 23 C 8.507640 8.406342 6.082160 4.784081 4.870150 24 C 8.797829 8.377752 6.035348 4.829132 4.725111 25 C 10.197013 9.647569 7.314230 6.184438 5.967036 26 C 11.282768 10.870474 8.493542 7.329254 7.186557 27 C 12.574981 12.062544 9.698747 8.581028 8.365110 28 C 12.882362 12.164392 9.875352 8.846099 8.509339 29 C 11.954225 11.094652 8.890823 7.934094 7.518489 30 C 10.588908 9.790079 7.561943 6.562945 6.184527 31 C 14.281519 13.503254 11.237750 10.244241 9.871610 32 H 1.080350 3.137419 4.463857 4.874090 5.392672 33 H 3.152732 1.080367 2.872547 4.071523 4.444438 34 H 5.138141 5.498917 4.170895 2.766605 2.224231 35 H 7.325118 6.900419 6.326291 5.358789 3.800746 36 H 5.939710 4.878944 2.758584 2.181422 2.210462 37 H 9.280921 9.329751 7.024221 5.723216 5.842969 38 H 11.211318 10.985640 8.591804 7.381792 7.357619 39 H 13.428552 13.003310 10.614409 9.475388 9.304486 40 H 12.383543 11.374719 9.277307 8.417755 7.921134 41 H 9.911992 8.977666 6.849789 5.938714 5.478577 42 H 4.145136 2.665616 1.087019 2.177620 2.912281 43 H 3.901494 3.166594 1.093312 2.117235 3.552978 16 17 18 19 20 16 C 0.000000 17 C 1.346629 0.000000 18 C 2.416200 1.452975 0.000000 19 C 2.759060 2.369350 1.346128 0.000000 20 C 2.442365 2.733619 2.358308 1.332782 0.000000 21 C 2.636044 3.735364 4.063960 3.638183 2.650112 22 C 3.089896 4.140475 4.661944 4.591934 3.875223 23 C 4.717276 5.578020 6.322804 6.624987 6.135116 24 C 4.825084 5.573549 6.011151 6.189253 5.771799 25 C 6.082306 6.656685 6.906664 7.108204 6.839076 26 C 7.155185 7.715776 8.079694 8.392779 8.144201 27 C 8.362695 8.820270 9.051504 9.364547 9.207652 28 C 8.640274 9.000714 9.006401 9.226853 9.153877 29 C 7.787090 8.122877 7.981032 8.085121 8.024209 30 C 6.474943 6.910150 6.864002 6.942797 6.783630 31 C 10.006544 10.295349 10.217910 10.442444 10.437784 32 H 5.544484 6.155605 6.826458 6.427581 5.617840 33 H 5.552814 6.154420 6.027567 4.911277 3.901709 34 H 1.082984 2.110091 3.400586 3.841792 3.432835 35 H 3.304133 2.190230 1.088592 2.162460 3.331230 36 H 3.478049 4.391267 4.382520 3.706166 2.726736 37 H 5.538168 6.341620 7.175935 7.584889 7.139603 38 H 7.206395 7.839745 8.386738 8.765839 8.455229 39 H 9.225317 9.683097 9.986470 10.358593 10.203140 40 H 8.283972 8.532689 8.210023 8.229916 8.244233 41 H 5.926242 6.337759 6.141039 6.081937 5.922112 42 H 4.316043 5.255484 5.274742 4.259948 2.958541 43 H 4.670038 5.864121 6.283091 5.524132 4.197084 21 22 23 24 25 21 C 0.000000 22 C 1.477773 0.000000 23 C 3.889540 2.424098 0.000000 24 C 3.613662 2.216815 1.368197 0.000000 25 C 4.865811 3.587734 2.539513 1.475157 0.000000 26 C 6.099334 4.722306 3.020725 2.507033 1.401383 27 C 7.284627 5.974513 4.404291 3.778300 2.422051 28 C 7.450951 6.306146 5.206782 4.267239 2.792194 29 C 6.489868 5.518705 4.954437 3.765058 2.422219 30 C 5.128080 4.132477 3.773507 2.485920 1.400762 31 C 8.831887 7.726819 6.620526 5.705185 4.230152 32 H 6.297483 7.325738 9.052555 9.463897 10.892748 33 H 5.004434 6.456329 8.791207 8.600424 9.774383 34 H 2.958996 3.055988 4.259138 4.669032 6.014029 35 H 4.882627 5.288208 6.703881 6.306199 7.017259 36 H 1.085491 2.132487 4.487541 3.913868 4.948040 37 H 4.931675 3.483027 1.080138 2.212803 2.944963 38 H 6.294958 4.841314 2.720067 2.734695 2.162667 39 H 8.229341 6.868999 5.065731 4.653994 3.406238 40 H 6.951990 6.156632 5.897780 4.635075 3.406603 41 H 4.472213 3.734950 4.041501 2.677261 2.147374 42 H 2.751393 4.143237 6.476832 6.200103 7.346268 43 H 3.087762 4.117085 6.093168 6.139362 7.417435 26 27 28 29 30 26 C 0.000000 27 C 1.385669 0.000000 28 C 2.407530 1.400226 0.000000 29 C 2.790693 2.428254 1.399051 0.000000 30 C 2.416141 2.790957 2.407678 1.386839 0.000000 31 C 3.721575 2.455506 1.437959 2.455427 3.722509 32 H 11.916658 13.236267 13.616358 12.741834 11.366518 33 H 11.054590 12.177224 12.160450 11.017957 9.768888 34 H 6.940534 8.219227 8.669327 7.959772 6.631124 35 H 8.136863 8.992799 8.868752 7.863619 6.873393 36 H 6.268245 7.333234 7.315804 6.229960 4.938881 37 H 2.909875 4.244302 5.281874 5.312303 4.314476 38 H 1.084504 2.133086 3.385697 3.875114 3.404162 39 H 2.148925 1.084056 2.156920 3.409003 3.874989 40 H 3.874891 3.409164 2.155710 1.084222 2.150272 41 H 3.394602 3.874297 3.393487 2.147301 1.083400 42 H 8.607231 9.722942 9.746615 8.661364 7.392839 43 H 8.510819 9.727806 9.979747 9.074388 7.758817 31 32 33 34 35 31 C 0.000000 32 H 15.028970 0.000000 33 H 13.450904 4.168929 0.000000 34 H 10.065596 5.527409 6.129810 0.000000 35 H 9.994179 7.855789 7.018495 4.186004 0.000000 36 H 8.635159 6.862965 4.858105 3.969933 5.131312 37 H 6.623970 9.747412 9.768798 4.952256 7.498741 38 H 4.586497 11.771864 11.266887 6.831135 8.506057 39 H 2.674207 14.050323 13.156400 9.001058 9.909756 40 H 2.674148 13.215722 11.200969 8.577290 8.028281 41 H 4.599864 10.737592 8.886327 6.234215 6.190512 42 H 11.055336 5.194332 2.568283 4.800023 6.248696 43 H 11.342182 4.809191 3.515154 4.755613 7.300082 36 37 38 39 40 36 H 0.000000 37 H 5.560490 0.000000 38 H 6.618192 2.245940 0.000000 39 H 8.332567 4.695381 2.459733 0.000000 40 H 6.551880 6.334715 4.959283 4.302061 0.000000 41 H 4.135599 4.789225 4.296524 4.958342 2.482366 42 H 2.485677 7.483127 8.836253 10.690393 8.928638 43 H 3.242278 6.970406 8.539365 10.596094 9.514662 41 42 43 41 H 0.000000 42 H 6.576581 0.000000 43 H 7.132786 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276394 0.0637634 0.0618763 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2741953139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.001682 -0.001184 0.000803 Rot= 1.000000 0.000024 -0.000008 -0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2045 1754. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371219 A.U. after 6 cycles NFock= 6 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 0.000006559 0.000001997 -0.000001491 2 9 -0.000011055 -0.000005238 -0.000002592 3 9 -0.000012722 0.000000373 0.000004550 4 8 0.000004411 0.000006530 0.000007812 5 1 -0.000001412 -0.000000716 -0.000015470 6 7 -0.000015919 -0.000001767 -0.000001455 7 7 0.000001388 0.000006950 0.000006754 8 7 -0.000010603 -0.000009922 -0.000012484 9 7 -0.000007912 -0.000005940 -0.000001160 10 7 0.000002131 -0.000007971 -0.000008309 11 6 0.000007904 0.000008256 -0.000004955 12 6 0.000015295 -0.000005191 0.000021805 13 6 -0.000012893 0.000000413 0.000006727 14 6 0.000011735 -0.000001249 -0.000015689 15 6 -0.000012085 -0.000001809 0.000027828 16 6 -0.000007759 -0.000004426 -0.000003654 17 6 0.000024516 0.000013920 0.000004670 18 6 0.000000103 0.000006576 -0.000003200 19 6 -0.000012133 -0.000029449 0.000007838 20 6 0.000026079 0.000033779 -0.000017521 21 6 -0.000004677 0.000003603 -0.000000584 22 6 -0.000006631 -0.000007250 -0.000000077 23 6 0.000000939 0.000008640 0.000005515 24 6 0.000001825 0.000000634 -0.000003044 25 6 0.000002673 0.000004287 0.000002151 26 6 0.000001477 0.000006305 -0.000003414 27 6 0.000003893 0.000004810 -0.000003641 28 6 0.000000645 -0.000006997 -0.000005116 29 6 -0.000005381 -0.000009064 0.000009220 30 6 0.000000250 -0.000017737 -0.000006278 31 6 -0.000003321 0.000005117 0.000019116 32 1 -0.000000220 0.000003335 -0.000004467 33 1 0.000000911 0.000005733 -0.000004291 34 1 -0.000001586 0.000000002 -0.000000337 35 1 0.000005088 0.000005682 0.000003073 36 1 0.000004323 0.000001747 -0.000000536 37 1 -0.000000806 -0.000004657 -0.000003826 38 1 -0.000001959 -0.000004863 -0.000003008 39 1 -0.000000831 -0.000002687 0.000001197 40 1 0.000000248 -0.000002160 0.000002143 41 1 0.000001350 -0.000000526 -0.000001853 42 1 -0.000001432 0.000003059 -0.000001590 43 1 0.000007593 -0.000002131 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033779 RMS 0.000008828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018970 RMS 0.000004450 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.02D-08 DEPred=-1.43D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.31D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00040 0.00163 0.00353 0.00962 0.01201 Eigenvalues --- 0.01341 0.01446 0.01561 0.01738 0.01788 Eigenvalues --- 0.01799 0.01843 0.01865 0.02034 0.02079 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02212 0.02292 0.02351 Eigenvalues --- 0.02384 0.02424 0.02504 0.02518 0.02551 Eigenvalues --- 0.02655 0.02951 0.03499 0.04665 0.05562 Eigenvalues --- 0.05803 0.06026 0.06383 0.06876 0.06924 Eigenvalues --- 0.08390 0.08895 0.09246 0.11176 0.12671 Eigenvalues --- 0.12864 0.15439 0.15816 0.15978 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16060 0.16312 Eigenvalues --- 0.16542 0.17702 0.18429 0.20359 0.21185 Eigenvalues --- 0.22007 0.22423 0.22810 0.23455 0.23625 Eigenvalues --- 0.23761 0.24184 0.24421 0.24649 0.24833 Eigenvalues --- 0.25000 0.25164 0.26043 0.26576 0.27461 Eigenvalues --- 0.29596 0.30355 0.30588 0.31110 0.33038 Eigenvalues --- 0.33405 0.34241 0.34390 0.34713 0.34961 Eigenvalues --- 0.35046 0.35209 0.35244 0.35302 0.35409 Eigenvalues --- 0.35438 0.35560 0.35620 0.35767 0.35892 Eigenvalues --- 0.35965 0.36128 0.38420 0.40089 0.41920 Eigenvalues --- 0.42500 0.44001 0.45747 0.46252 0.46532 Eigenvalues --- 0.47528 0.48083 0.48128 0.48625 0.50298 Eigenvalues --- 0.51294 0.51675 0.52074 0.52909 0.54788 Eigenvalues --- 0.55573 0.56730 0.58246 0.60448 0.63116 Eigenvalues --- 0.64288 0.80652 1.31881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.41076286D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.46106 -1.46106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175090 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29519 -0.00001 0.00004 -0.00002 0.00002 3.29521 R2 3.23911 0.00000 -0.00003 0.00001 -0.00002 3.23908 R3 2.53563 0.00001 -0.00001 0.00001 -0.00000 2.53563 R4 2.54990 -0.00001 0.00000 -0.00001 -0.00001 2.54990 R5 1.84800 0.00001 -0.00005 0.00002 -0.00003 1.84797 R6 2.60630 -0.00000 0.00004 -0.00001 0.00003 2.60633 R7 2.56109 -0.00001 0.00004 -0.00001 0.00003 2.56112 R8 2.49866 0.00000 0.00001 0.00000 0.00001 2.49866 R9 2.55187 -0.00001 -0.00001 -0.00000 -0.00001 2.55186 R10 2.49601 0.00001 -0.00002 0.00001 -0.00001 2.49599 R11 2.53407 -0.00001 -0.00001 -0.00000 -0.00001 2.53406 R12 2.74939 -0.00000 0.00000 0.00001 0.00001 2.74940 R13 2.45756 -0.00000 -0.00001 -0.00000 -0.00001 2.45756 R14 2.60374 -0.00001 0.00001 -0.00001 0.00000 2.60374 R15 2.18837 -0.00001 0.00001 -0.00000 0.00000 2.18837 R16 2.04156 0.00000 -0.00001 0.00000 -0.00000 2.04156 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86577 -0.00001 0.00001 -0.00000 0.00001 2.86578 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00001 -0.00001 0.00001 -0.00000 2.06606 R21 2.94970 0.00001 -0.00010 0.00003 -0.00007 2.94964 R22 2.77744 0.00001 -0.00002 0.00001 -0.00000 2.77744 R23 2.79958 0.00000 -0.00002 0.00001 -0.00001 2.79957 R24 2.78122 0.00002 -0.00004 0.00003 -0.00000 2.78122 R25 2.98082 -0.00001 0.00011 -0.00004 0.00007 2.98090 R26 2.54476 -0.00000 -0.00001 -0.00000 -0.00001 2.54475 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04655 R28 2.74573 -0.00000 0.00001 -0.00000 0.00001 2.74573 R29 2.54381 -0.00001 0.00004 -0.00002 0.00001 2.54383 R30 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R31 2.51859 -0.00001 0.00003 -0.00002 0.00001 2.51861 R32 2.79259 0.00000 -0.00001 0.00001 -0.00001 2.79258 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58552 -0.00000 0.00001 -0.00000 0.00000 2.58552 R35 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04116 R36 2.78764 -0.00000 0.00001 0.00000 0.00001 2.78766 R37 2.64823 -0.00001 0.00001 -0.00000 0.00001 2.64824 R38 2.64706 -0.00001 0.00000 -0.00001 -0.00001 2.64705 R39 2.61854 0.00000 0.00001 -0.00000 0.00001 2.61854 R40 2.04942 0.00000 -0.00001 0.00000 -0.00001 2.04941 R41 2.64604 -0.00001 -0.00000 -0.00000 -0.00001 2.64604 R42 2.04857 0.00000 -0.00001 0.00000 -0.00000 2.04857 R43 2.64382 -0.00001 -0.00000 -0.00001 -0.00001 2.64382 R44 2.71735 0.00001 -0.00000 0.00001 0.00000 2.71735 R45 2.62075 0.00001 0.00001 0.00001 0.00001 2.62076 R46 2.04888 0.00000 -0.00001 0.00000 -0.00001 2.04888 R47 2.04733 0.00000 -0.00001 0.00000 -0.00001 2.04732 A1 1.55367 -0.00000 -0.00002 0.00000 -0.00002 1.55365 A2 1.87032 -0.00000 0.00003 -0.00003 -0.00000 1.87032 A3 1.79477 0.00000 -0.00007 0.00002 -0.00005 1.79471 A4 1.79498 -0.00000 -0.00003 -0.00000 -0.00003 1.79495 A5 1.91217 0.00000 0.00000 0.00001 0.00001 1.91218 A6 2.09733 0.00001 -0.00003 0.00003 -0.00001 2.09732 A7 2.27366 -0.00001 0.00003 -0.00003 0.00000 2.27366 A8 1.94938 0.00000 0.00001 0.00001 0.00001 1.94940 A9 1.99861 -0.00000 0.00006 -0.00001 0.00005 1.99866 A10 2.15961 -0.00000 -0.00004 0.00000 -0.00004 2.15957 A11 2.12497 0.00000 -0.00002 0.00001 -0.00001 2.12496 A12 1.92422 -0.00000 0.00004 -0.00001 0.00003 1.92425 A13 2.21700 -0.00000 0.00001 -0.00001 -0.00000 2.21699 A14 2.14196 0.00001 -0.00005 0.00003 -0.00003 2.14193 A15 1.92410 -0.00000 -0.00001 0.00003 0.00002 1.92412 A16 1.88825 -0.00000 0.00002 -0.00002 -0.00000 1.88825 A17 1.90411 -0.00000 -0.00001 -0.00001 -0.00002 1.90410 A18 1.96316 0.00000 -0.00000 -0.00001 -0.00001 1.96315 A19 1.87321 0.00000 -0.00000 0.00001 0.00001 1.87321 A20 1.91045 -0.00000 0.00000 -0.00001 -0.00001 1.91044 A21 1.97954 -0.00001 -0.00002 -0.00000 -0.00002 1.97952 A22 2.00566 -0.00000 0.00001 -0.00000 0.00001 2.00567 A23 2.00190 0.00000 -0.00004 -0.00000 -0.00004 2.00186 A24 2.11741 0.00001 -0.00004 0.00004 0.00000 2.11742 A25 2.10856 0.00000 0.00005 -0.00002 0.00003 2.10860 A26 2.03193 -0.00000 0.00011 -0.00003 0.00008 2.03200 A27 2.14732 -0.00000 0.00004 0.00001 0.00005 2.14737 A28 1.94754 0.00000 0.00001 -0.00001 0.00000 1.94754 A29 2.07693 -0.00000 -0.00004 0.00000 -0.00003 2.07690 A30 2.10621 0.00000 -0.00012 0.00003 -0.00009 2.10612 A31 2.10010 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08548 0.00000 -0.00003 0.00001 -0.00002 2.08546 A33 2.09750 0.00000 0.00003 -0.00001 0.00002 2.09753 A34 2.10968 -0.00001 0.00000 -0.00001 -0.00000 2.10968 A35 2.07427 0.00000 0.00002 -0.00000 0.00002 2.07429 A36 2.08171 0.00000 -0.00003 0.00001 -0.00002 2.08169 A37 2.01771 -0.00001 0.00007 -0.00004 0.00003 2.01775 A38 2.06516 0.00001 -0.00004 0.00003 -0.00001 2.06515 A39 2.18088 -0.00000 -0.00003 0.00000 -0.00002 2.18086 A40 2.15308 0.00002 -0.00012 0.00006 -0.00006 2.15302 A41 2.06052 0.00001 -0.00005 0.00004 -0.00001 2.06050 A42 2.12894 0.00000 -0.00001 0.00000 -0.00001 2.12893 A43 2.08525 -0.00002 0.00007 -0.00004 0.00003 2.08528 A44 2.18393 -0.00000 0.00002 -0.00000 0.00002 2.18395 A45 2.03204 -0.00000 0.00002 -0.00000 0.00002 2.03206 A46 2.12906 -0.00001 -0.00006 0.00001 -0.00005 2.12900 A47 1.93497 0.00000 -0.00003 0.00000 -0.00003 1.93493 A48 1.94925 0.00000 0.00004 -0.00000 0.00004 1.94929 A49 1.99291 -0.00000 0.00001 -0.00000 0.00000 1.99291 A50 2.19244 0.00001 -0.00001 0.00001 -0.00000 2.19244 A51 2.09776 -0.00000 0.00001 -0.00001 0.00000 2.09777 A52 1.93203 0.00000 0.00004 -0.00001 0.00004 1.93207 A53 2.10065 -0.00000 -0.00005 -0.00001 -0.00006 2.10059 A54 2.25050 0.00000 0.00001 0.00002 0.00002 2.25053 A55 1.99673 -0.00000 -0.00003 -0.00000 -0.00003 1.99669 A56 2.07859 -0.00000 -0.00001 -0.00000 -0.00001 2.07858 A57 2.20784 0.00000 0.00004 0.00000 0.00005 2.20789 A58 2.11632 0.00000 0.00002 0.00001 0.00003 2.11635 A59 2.08749 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07938 -0.00000 -0.00003 -0.00000 -0.00003 2.07935 A61 2.10649 0.00000 0.00001 0.00000 0.00002 2.10650 A62 2.10098 -0.00000 0.00004 -0.00001 0.00004 2.10102 A63 2.07569 -0.00000 -0.00005 0.00000 -0.00005 2.07564 A64 2.08704 0.00000 -0.00000 0.00001 0.00000 2.08705 A65 2.10228 0.00000 -0.00001 0.00000 -0.00001 2.10228 A66 2.09385 -0.00000 0.00001 -0.00001 0.00001 2.09386 A67 2.10014 -0.00001 0.00001 -0.00001 -0.00001 2.10013 A68 2.09087 0.00000 -0.00001 0.00001 -0.00000 2.09087 A69 2.09218 0.00000 0.00000 0.00000 0.00001 2.09219 A70 2.08726 0.00000 -0.00001 0.00001 -0.00000 2.08726 A71 2.09338 -0.00000 0.00001 -0.00001 0.00001 2.09338 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 2.10604 0.00000 0.00002 -0.00000 0.00002 2.10606 A74 2.07839 -0.00000 -0.00001 -0.00000 -0.00001 2.07838 A75 2.09875 0.00000 -0.00002 0.00000 -0.00001 2.09874 A76 3.14170 -0.00000 0.00007 -0.00001 0.00006 3.14176 A77 3.14158 -0.00000 -0.00004 0.00009 0.00005 3.14163 D1 0.00864 0.00000 -0.00007 0.00019 0.00012 0.00876 D2 3.13758 0.00000 -0.00001 0.00013 0.00011 3.13769 D3 -0.00963 -0.00000 0.00013 -0.00019 -0.00007 -0.00969 D4 3.12879 -0.00000 0.00033 -0.00008 0.00025 3.12904 D5 -0.89765 -0.00000 0.00010 -0.00007 0.00003 -0.89762 D6 1.64477 0.00000 0.00002 0.00000 0.00002 1.64479 D7 2.86433 -0.00000 0.00009 -0.00003 0.00006 2.86439 D8 -0.00680 0.00000 -0.00013 0.00020 0.00007 -0.00673 D9 3.13455 0.00000 -0.00001 0.00002 0.00000 3.13455 D10 0.00560 -0.00001 0.00007 -0.00016 -0.00009 0.00552 D11 -3.13139 0.00000 0.00003 -0.00004 -0.00001 -3.13140 D12 -0.00125 -0.00000 -0.00008 0.00005 -0.00003 -0.00128 D13 3.13383 -0.00000 0.00003 0.00001 0.00004 3.13388 D14 0.00509 -0.00000 0.00013 -0.00016 -0.00003 0.00506 D15 -3.13627 0.00000 0.00001 0.00003 0.00004 -3.13623 D16 -0.00292 0.00001 -0.00000 0.00008 0.00008 -0.00285 D17 3.13431 -0.00000 0.00004 -0.00004 0.00000 3.13431 D18 -3.13714 0.00001 -0.00012 0.00011 -0.00001 -3.13715 D19 0.00009 -0.00000 -0.00008 -0.00000 -0.00008 0.00001 D20 -0.82845 0.00000 -0.00031 0.00009 -0.00021 -0.82866 D21 -2.98178 0.00000 -0.00031 0.00010 -0.00022 -2.98200 D22 1.22440 0.00000 -0.00032 0.00012 -0.00020 1.22419 D23 2.30510 0.00000 -0.00018 0.00005 -0.00012 2.30498 D24 0.15177 0.00000 -0.00018 0.00006 -0.00013 0.15165 D25 -1.92523 0.00000 -0.00019 0.00008 -0.00011 -1.92534 D26 -0.00505 -0.00000 -0.00001 -0.00013 -0.00014 -0.00519 D27 -3.13475 -0.00000 -0.00006 -0.00007 -0.00013 -3.13487 D28 -0.00269 -0.00000 0.00011 -0.00002 0.00009 -0.00260 D29 -3.13771 -0.00000 0.00000 0.00003 0.00004 -3.13767 D30 1.20809 -0.00000 0.00009 -0.00000 0.00009 1.20818 D31 -1.29162 -0.00000 0.00016 -0.00006 0.00010 -1.29153 D32 -2.59584 0.00000 0.00006 -0.00004 0.00002 -2.59582 D33 -2.96602 -0.00000 0.00012 -0.00001 0.00010 -2.96592 D34 0.81746 -0.00000 0.00018 -0.00007 0.00011 0.81757 D35 -0.48676 -0.00000 0.00009 -0.00005 0.00003 -0.48673 D36 -0.86376 0.00000 0.00011 -0.00002 0.00009 -0.86366 D37 2.91972 -0.00000 0.00018 -0.00008 0.00010 2.91982 D38 1.61550 0.00000 0.00008 -0.00006 0.00003 1.61553 D39 -0.04050 0.00000 0.00008 -0.00003 0.00005 -0.04046 D40 -2.56070 0.00000 -0.00022 0.00003 -0.00019 -2.56089 D41 2.45036 -0.00000 -0.00000 0.00003 0.00003 2.45039 D42 -0.06984 0.00000 -0.00029 0.00009 -0.00021 -0.07004 D43 0.07488 0.00000 -0.00017 0.00003 -0.00014 0.07473 D44 2.66967 0.00000 0.00002 -0.00000 0.00002 2.66970 D45 -2.39653 0.00000 -0.00015 0.00006 -0.00009 -2.39662 D46 0.19826 0.00000 0.00004 0.00004 0.00008 0.19834 D47 -2.86975 0.00000 -0.00027 0.00002 -0.00025 -2.86999 D48 0.28659 0.00000 -0.00026 0.00002 -0.00024 0.28635 D49 -0.28073 -0.00000 0.00000 -0.00003 -0.00003 -0.28076 D50 2.87561 -0.00000 0.00001 -0.00003 -0.00003 2.87559 D51 2.29969 -0.00000 -0.00028 0.00002 -0.00026 2.29943 D52 -0.82715 -0.00000 -0.00028 0.00002 -0.00026 -0.82741 D53 0.06149 -0.00000 0.00020 -0.00001 0.00019 0.06168 D54 3.06630 -0.00000 0.00028 -0.00004 0.00024 3.06654 D55 -2.48489 0.00000 -0.00011 0.00006 -0.00005 -2.48494 D56 0.51991 -0.00000 -0.00003 0.00003 -0.00000 0.51991 D57 1.22855 0.00000 0.00014 0.00002 0.00016 1.22872 D58 -2.04982 -0.00000 0.00022 -0.00001 0.00021 -2.04961 D59 -0.20670 -0.00000 0.00014 -0.00004 0.00010 -0.20660 D60 -2.55886 -0.00000 0.00018 -0.00004 0.00015 -2.55872 D61 2.32183 -0.00000 -0.00013 0.00000 -0.00012 2.32171 D62 -0.03033 -0.00000 -0.00008 0.00000 -0.00008 -0.03041 D63 3.13381 0.00000 0.00006 -0.00003 0.00003 3.13383 D64 -0.21015 -0.00000 0.00001 0.00001 0.00002 -0.21013 D65 -0.02264 -0.00000 0.00005 -0.00003 0.00002 -0.02261 D66 2.91659 -0.00000 0.00001 0.00001 0.00002 2.91661 D67 -2.83380 -0.00000 0.00001 0.00003 0.00003 -2.83376 D68 0.50777 0.00000 0.00001 0.00003 0.00005 0.50782 D69 0.50604 0.00000 0.00005 -0.00001 0.00004 0.50608 D70 -2.43558 0.00000 0.00006 -0.00000 0.00006 -2.43552 D71 -0.27023 0.00000 -0.00011 0.00002 -0.00009 -0.27032 D72 2.65636 0.00000 -0.00012 0.00002 -0.00010 2.65626 D73 2.74717 -0.00000 0.00018 -0.00006 0.00012 2.74729 D74 -0.25208 0.00000 0.00010 -0.00003 0.00007 -0.25201 D75 -0.11797 0.00000 0.00038 0.00013 0.00051 -0.11746 D76 3.01027 0.00000 0.00044 0.00006 0.00049 3.01076 D77 1.20194 0.00000 0.00027 0.00015 0.00042 1.20236 D78 -1.95301 0.00000 0.00033 0.00008 0.00041 -1.95260 D79 -2.73472 0.00000 0.00020 0.00015 0.00035 -2.73437 D80 0.39352 0.00000 0.00026 0.00008 0.00034 0.39386 D81 0.00914 0.00000 -0.00016 0.00017 0.00001 0.00915 D82 -3.13960 0.00000 -0.00004 0.00010 0.00006 -3.13954 D83 -3.12892 -0.00000 -0.00039 0.00004 -0.00035 -3.12927 D84 0.00552 -0.00000 -0.00027 -0.00003 -0.00030 0.00523 D85 -3.03158 -0.00000 -0.00297 -0.00007 -0.00304 -3.03462 D86 0.11106 -0.00000 -0.00294 -0.00006 -0.00300 0.10806 D87 0.11746 -0.00000 -0.00309 -0.00000 -0.00310 0.11436 D88 -3.02308 -0.00000 -0.00306 0.00001 -0.00305 -3.02614 D89 -3.13405 -0.00000 -0.00012 -0.00000 -0.00012 -3.13417 D90 0.01527 -0.00000 -0.00035 -0.00000 -0.00035 0.01492 D91 0.00650 -0.00000 -0.00016 -0.00001 -0.00017 0.00633 D92 -3.12737 -0.00000 -0.00038 -0.00001 -0.00039 -3.12776 D93 3.13546 0.00000 0.00009 -0.00000 0.00009 3.13556 D94 -0.00484 0.00000 0.00008 -0.00000 0.00008 -0.00476 D95 -0.00510 0.00000 0.00013 0.00001 0.00013 -0.00497 D96 3.13779 0.00000 0.00011 0.00001 0.00012 3.13790 D97 -0.00333 0.00000 0.00008 0.00001 0.00009 -0.00325 D98 -3.14116 0.00000 -0.00003 0.00000 -0.00003 -3.14119 D99 3.13065 0.00000 0.00030 0.00001 0.00031 3.13096 D100 -0.00718 0.00000 0.00019 0.00000 0.00019 -0.00699 D101 -0.00129 0.00000 0.00002 0.00000 0.00002 -0.00127 D102 -3.14080 0.00000 -0.00003 -0.00001 -0.00004 -3.14084 D103 3.13655 0.00000 0.00014 0.00000 0.00014 3.13669 D104 -0.00295 0.00000 0.00008 -0.00000 0.00008 -0.00288 D105 0.00267 -0.00000 -0.00005 -0.00000 -0.00005 0.00262 D106 -3.14021 -0.00000 -0.00004 -0.00000 -0.00004 -3.14025 D107 -3.14101 -0.00000 0.00001 0.00000 0.00001 -3.14100 D108 -0.00070 -0.00000 0.00002 0.00000 0.00002 -0.00068 D109 0.00057 -0.00000 -0.00003 0.00000 -0.00002 0.00054 D110 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D111 -3.13973 -0.00000 -0.00004 0.00000 -0.00004 -3.13977 D112 0.00055 -0.00000 -0.00002 0.00000 -0.00002 0.00053 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010163 0.000006 NO RMS Displacement 0.001751 0.000004 NO Predicted change in Energy=-1.705394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632088 5.305937 7.291972 2 9 0 -1.109578 7.931354 3.833539 3 9 0 3.894795 9.619136 3.886857 4 8 0 3.109488 5.624515 4.903159 5 1 0 3.252804 5.387200 3.965379 6 7 0 5.261174 7.453642 0.953405 7 7 0 4.349612 6.050685 2.459277 8 7 0 4.952118 7.084793 3.084693 9 7 0 2.052430 7.542691 8.479524 10 7 0 -0.384274 9.408550 15.451273 11 6 0 4.558286 6.317782 1.182684 12 6 0 5.487100 7.910437 2.173487 13 6 0 4.938264 7.169228 4.537095 14 6 0 3.537024 6.925946 5.063519 15 6 0 2.419510 8.006934 4.925784 16 6 0 1.063212 7.514091 4.590649 17 6 0 0.119705 8.367228 4.148663 18 6 0 0.351279 9.797950 4.251388 19 6 0 1.639899 10.183897 4.200578 20 6 0 2.663006 9.345731 4.365066 21 6 0 3.072164 7.577596 6.296177 22 6 0 2.290160 6.919170 7.363298 23 6 0 0.996563 5.527250 8.868389 24 6 0 1.318945 6.766564 9.350196 25 6 0 0.952197 7.318344 10.668204 26 6 0 0.318815 6.527966 11.636715 27 6 0 -0.028400 7.060716 12.867856 28 6 0 0.260842 8.402008 13.146951 29 6 0 0.897660 9.201041 12.191262 30 6 0 1.239101 8.657587 10.961865 31 6 0 -0.096552 8.959458 14.423373 32 1 0 4.190406 5.671396 0.399102 33 1 0 6.015964 8.813264 2.442557 34 1 0 0.831402 6.463759 4.716840 35 1 0 -0.479504 10.435623 4.548382 36 1 0 3.700535 8.370168 6.690216 37 1 0 0.426582 4.741676 9.342399 38 1 0 0.098804 5.485257 11.435491 39 1 0 -0.517915 6.445636 13.614332 40 1 0 1.119769 10.238526 12.414475 41 1 0 1.731892 9.266856 10.213735 42 1 0 5.326841 8.143009 4.824091 43 1 0 5.580790 6.385400 4.947101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135203 0.000000 3 F 5.942923 5.281591 0.000000 4 O 2.826770 4.926064 4.196018 0.000000 5 H 3.701290 5.051780 4.281075 0.977901 0.000000 6 N 7.613168 7.007843 3.893777 4.855514 4.168419 7 N 5.594151 5.935340 3.870231 2.773462 1.977762 8 N 5.646957 6.166166 2.860820 2.972292 2.558339 9 N 2.567107 5.633341 5.366425 4.193704 5.144371 10 N 9.352611 11.733708 12.332497 11.738313 12.701392 11 C 6.849077 6.461836 4.318763 4.052354 3.211488 12 C 6.916894 6.802380 2.896675 4.281307 3.817025 13 C 4.689564 6.136141 2.741110 2.421686 2.518583 14 C 3.349510 4.910663 2.960710 1.379211 1.911658 15 C 3.676176 3.695020 2.419717 2.480423 2.912004 16 C 3.535069 2.338448 3.597833 2.802750 3.115918 17 C 4.641034 1.341800 3.985865 4.126807 4.327871 18 C 5.573491 2.406841 3.566702 5.044807 5.287284 19 C 5.775056 3.573275 2.345619 4.841619 5.066072 20 C 5.094066 4.063911 1.349347 3.786336 4.022137 21 C 2.868077 4.865870 3.263346 2.399253 3.203606 22 C 1.743751 5.004191 4.685116 2.898226 3.849607 23 C 1.714049 5.963662 7.068164 4.494103 5.399051 24 C 2.543183 6.139052 6.679838 4.928129 5.885467 25 C 3.988856 7.165147 7.742040 6.384254 7.345065 26 C 4.700514 8.056014 9.077624 7.344716 8.292107 27 C 6.076756 9.140342 10.128935 8.680174 9.634369 28 C 6.763635 9.425456 10.021794 9.153653 10.116432 29 C 6.301926 8.688650 8.838595 8.414283 9.367884 30 C 4.985590 7.540340 7.617941 7.028925 7.981306 31 C 8.197152 10.687740 11.286460 10.584659 11.547678 32 H 7.361400 6.707653 5.276029 4.632183 3.698404 33 H 7.418662 7.313409 2.689757 4.966919 4.657463 34 H 2.934784 2.588717 4.475450 2.434897 2.754426 35 H 6.188682 2.679432 4.498751 6.012776 6.305283 36 H 3.745678 5.611626 3.075138 3.328891 4.064887 37 H 2.444562 6.548387 8.098213 5.261581 6.108730 38 H 4.421750 8.076711 9.406401 7.194093 8.109249 39 H 6.774486 9.910667 11.143019 9.471896 10.413497 40 H 7.129723 9.161085 8.989142 9.037031 9.973587 41 H 4.922961 7.110866 6.695643 6.585335 7.510451 42 H 5.271681 6.515634 2.260113 3.356445 3.554364 43 H 4.717617 6.956365 3.797860 2.586157 2.716561 6 7 8 9 10 6 N 0.000000 7 N 2.250974 0.000000 8 N 2.184938 1.350385 0.000000 9 N 8.182080 6.614114 6.141829 0.000000 10 N 15.680590 14.229437 13.667817 7.617364 0.000000 11 C 1.355286 1.320824 2.088313 7.811760 15.413448 12 C 1.322235 2.198689 1.340966 7.190153 14.595100 13 C 3.609431 2.432073 1.454920 4.900027 12.347601 14 C 4.488228 2.865040 2.437924 3.775379 11.377404 15 C 4.915382 3.692676 3.264056 3.602685 10.982334 16 C 5.554825 4.181475 4.192350 4.012820 11.119233 17 C 6.122010 5.110039 5.111642 4.813694 11.361661 18 C 6.362354 5.765442 5.467186 5.085002 11.230765 19 C 5.577819 5.240049 4.671235 5.045347 11.457598 20 C 4.687207 4.163412 3.462836 4.533489 11.497558 21 C 5.775148 4.322630 3.753760 2.409996 9.955658 22 C 7.085147 5.389344 5.041817 1.300483 8.874961 23 C 9.194828 7.252147 7.177987 2.308263 7.765665 24 C 9.301578 7.561891 7.249672 1.377840 6.863248 25 C 10.628401 8.974178 8.576920 2.459911 5.388215 26 C 11.807493 10.034963 9.742414 3.742050 4.831454 27 C 13.041784 11.336916 10.977997 4.880534 3.508990 28 C 13.213072 11.682172 11.179990 5.072779 2.595996 29 C 12.181259 10.795936 10.190522 4.226182 3.509143 30 C 10.853378 9.421529 8.849294 2.840160 4.832605 31 C 14.574386 13.090795 12.552653 6.477244 1.158035 32 H 2.151789 2.100840 3.128945 8.565391 16.169782 33 H 2.153103 3.226275 2.128783 7.332730 14.510138 34 H 5.896286 4.200598 4.475477 4.100342 11.197219 35 H 7.400774 6.849262 6.547745 5.498511 10.951574 36 H 6.015530 4.868485 4.027212 2.569551 9.722141 37 H 10.055011 8.030008 8.070288 3.351660 7.730171 38 H 11.848997 9.947939 9.790251 4.097247 5.634900 39 H 13.953960 12.177194 11.882890 5.846063 3.488706 40 H 12.500517 11.272793 10.567770 4.860166 3.489003 41 H 10.074587 8.793625 8.121238 2.466369 5.650666 42 H 3.932143 3.305320 2.070204 4.944122 12.130763 43 H 4.146432 2.795908 2.086371 5.125101 12.452270 11 12 13 14 15 11 C 0.000000 12 C 2.093069 0.000000 13 C 3.481582 2.537174 0.000000 14 C 4.058783 3.622748 1.516503 0.000000 15 C 4.630161 4.122445 2.682714 1.560880 0.000000 16 C 5.026025 5.056733 3.890737 2.586363 1.481470 17 C 5.718238 5.737499 4.980421 3.819990 2.454145 18 C 6.263180 5.852951 5.294549 4.365426 2.817823 19 C 5.707146 4.907002 4.481148 3.867557 2.423403 20 C 4.784153 3.852089 3.153341 2.665916 1.471758 21 C 5.472065 4.789496 2.596818 1.469758 1.577424 22 C 6.611055 6.175530 3.881033 2.616047 2.672347 23 C 8.507695 8.406320 6.082205 4.784070 4.870087 24 C 8.797897 8.377775 6.035525 4.829170 4.724954 25 C 10.197063 9.647597 7.314470 6.184480 5.966788 26 C 11.282910 10.870836 8.494418 7.329540 7.185879 27 C 12.575090 12.062848 9.699542 8.581264 8.364455 28 C 12.882380 12.164388 9.875609 8.846129 8.509026 29 C 11.954169 11.094342 8.890502 7.933916 7.518583 30 C 10.588865 9.789755 7.561527 6.562737 6.184738 31 C 14.281520 13.503233 11.238007 10.244262 9.871275 32 H 1.080348 3.137382 4.463830 4.874176 5.392741 33 H 3.152703 1.080367 2.872522 4.071432 4.444217 34 H 5.138213 5.498822 4.170889 2.766622 2.224215 35 H 7.325562 6.900511 6.326269 5.358703 3.800689 36 H 5.939775 4.878934 2.758652 2.181434 2.210472 37 H 9.280950 9.329693 7.024189 5.723172 5.842958 38 H 11.211607 10.986353 8.593254 7.382342 7.356686 39 H 13.428702 13.003798 10.615541 9.475739 9.303601 40 H 12.383407 11.374155 9.276563 8.417414 7.921479 41 H 9.911883 8.977029 6.848731 5.938273 5.479293 42 H 4.145115 2.665609 1.087018 2.177617 2.912290 43 H 3.901400 3.166615 1.093312 2.117243 3.552959 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416187 1.452979 0.000000 19 C 2.759092 2.369383 1.346135 0.000000 20 C 2.442362 2.733619 2.358284 1.332789 0.000000 21 C 2.636047 3.735284 4.063785 3.638093 2.650076 22 C 3.089808 4.140244 4.661611 4.591740 3.875127 23 C 4.717101 5.577649 6.322339 6.624704 6.134961 24 C 4.824675 5.572814 6.010285 6.188679 5.771493 25 C 6.081720 6.655646 6.905438 7.107356 6.838620 26 C 7.153574 7.713200 8.076937 8.390901 8.143213 27 C 8.361180 8.817780 9.048764 9.362649 9.206650 28 C 8.639589 8.999463 9.004881 9.225753 9.153279 29 C 7.787331 8.123045 7.981004 8.085045 8.024134 30 C 6.475408 6.910650 6.864339 6.943001 6.783716 31 C 10.005828 10.294036 10.216305 10.441266 10.437141 32 H 5.544722 6.156080 6.826966 6.427984 5.618057 33 H 5.552648 6.154316 6.027448 4.911132 3.901524 34 H 1.082985 2.110102 3.400587 3.841826 3.432824 35 H 3.304104 2.190225 1.088591 2.162453 3.331191 36 H 3.478006 4.391110 4.382232 3.705958 2.726630 37 H 5.538114 6.341427 7.175651 7.584737 7.139521 38 H 7.204035 7.836075 8.382983 8.763342 8.453952 39 H 9.223254 9.679771 9.982897 10.356134 10.201850 40 H 8.284805 8.533788 8.211009 8.230529 8.244492 41 H 5.927767 6.339841 6.143105 6.083378 5.922848 42 H 4.316083 5.255544 5.274755 4.259992 2.958591 43 H 4.670066 5.864178 6.283096 5.524174 4.197117 21 22 23 24 25 21 C 0.000000 22 C 1.477770 0.000000 23 C 3.889513 2.424074 0.000000 24 C 3.613666 2.216825 1.368199 0.000000 25 C 4.865808 3.587741 2.539551 1.475164 0.000000 26 C 6.099508 4.722429 3.020663 2.507061 1.401386 27 C 7.284754 5.974606 4.404294 3.778332 2.422068 28 C 7.450926 6.306154 5.206882 4.267272 2.792220 29 C 6.489689 5.518625 4.954595 3.765078 2.422237 30 C 5.127879 4.132372 3.773655 2.485924 1.400758 31 C 8.831853 7.726825 6.620634 5.705220 4.230181 32 H 6.297583 7.325838 9.052637 9.463973 10.892791 33 H 5.004320 6.456230 8.791109 8.600375 9.774344 34 H 2.959046 3.055997 4.259072 4.668767 6.013621 35 H 4.882360 5.287743 6.703235 6.305063 7.015655 36 H 1.085490 2.132509 4.487549 3.913952 4.948140 37 H 4.931634 3.482993 1.080134 2.212814 2.945038 38 H 6.295340 4.841581 2.719880 2.734767 2.162687 39 H 8.229544 6.869130 5.065674 4.654020 3.406247 40 H 6.951688 6.156486 5.897968 4.635083 3.406613 41 H 4.471822 3.734740 4.041698 2.677253 2.147363 42 H 2.751418 4.143283 6.476871 6.200279 7.346512 43 H 3.087805 4.117179 6.093280 6.139695 7.417902 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407532 1.400222 0.000000 29 C 2.790684 2.428242 1.399047 0.000000 30 C 2.416119 2.790942 2.407678 1.386846 0.000000 31 C 3.721579 2.455504 1.437961 2.455431 3.722517 32 H 11.916664 13.236252 13.616365 12.741884 11.366596 33 H 11.054982 12.177546 12.160371 11.017470 9.768381 34 H 6.939131 8.217949 8.668860 7.960157 6.631700 35 H 8.133361 8.989279 8.866741 7.863484 6.873701 36 H 6.268780 7.333681 7.315869 6.229604 4.938447 37 H 2.909696 4.244268 5.282057 5.312615 4.314767 38 H 1.084499 2.133055 3.385675 3.875102 3.404156 39 H 2.148922 1.084054 2.156919 3.408994 3.874972 40 H 3.874880 3.409153 2.155707 1.084219 2.150276 41 H 3.394581 3.874279 3.393480 2.147297 1.083398 42 H 8.608167 9.723792 9.746868 8.660963 7.392339 43 H 8.512322 9.729205 9.980285 9.073996 7.758252 31 32 33 34 35 31 C 0.000000 32 H 15.028957 0.000000 33 H 13.450806 4.168898 0.000000 34 H 10.065108 5.527532 6.129618 0.000000 35 H 9.992054 7.856363 7.018379 4.185995 0.000000 36 H 8.635210 6.863050 4.857998 3.969954 5.130914 37 H 6.624172 9.747477 9.768666 4.952297 7.498307 38 H 4.586467 11.771905 11.267710 6.828942 8.501343 39 H 2.674209 14.050268 13.156968 8.999242 9.905196 40 H 2.674158 13.215774 11.200145 8.578206 8.029442 41 H 4.599864 10.737721 8.885395 6.235712 6.192940 42 H 11.055587 5.194313 2.568236 4.800038 6.248659 43 H 11.342738 4.809082 3.515202 4.755612 7.300030 36 37 38 39 40 36 H 0.000000 37 H 5.560468 0.000000 38 H 6.619126 2.245304 0.000000 39 H 8.333219 4.695207 2.459678 0.000000 40 H 6.551203 6.335102 4.959269 4.302055 0.000000 41 H 4.134586 4.789605 4.296529 4.958323 2.482356 42 H 2.485738 7.483095 8.837796 10.691613 8.927742 43 H 3.242393 6.970389 8.541758 10.598052 9.513619 41 42 43 41 H 0.000000 42 H 6.575330 0.000000 43 H 7.131216 1.780116 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276517 0.0637653 0.0618798 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2840914341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.002728 -0.001915 0.001305 Rot= 1.000000 0.000039 -0.000013 -0.000104 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= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 920 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2685 2486. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371221 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 -0.000000060 0.000015402 -0.000007125 2 9 -0.000010131 -0.000002996 -0.000002927 3 9 -0.000007720 -0.000001470 0.000001978 4 8 0.000004134 0.000015129 0.000009761 5 1 -0.000001454 -0.000005987 -0.000026644 6 7 -0.000015141 -0.000021834 0.000020744 7 7 0.000001769 0.000009519 0.000005225 8 7 -0.000004752 -0.000010139 0.000002215 9 7 -0.000010409 -0.000005532 -0.000005890 10 7 0.000000653 -0.000011312 -0.000011991 11 6 -0.000002334 0.000007864 -0.000029432 12 6 0.000012525 0.000013757 0.000020788 13 6 -0.000009504 0.000003647 0.000005652 14 6 0.000015244 -0.000012373 -0.000014472 15 6 -0.000015958 0.000008581 0.000038493 16 6 -0.000002857 -0.000012720 -0.000004509 17 6 0.000023991 0.000016348 0.000004544 18 6 0.000000433 0.000007103 -0.000004276 19 6 -0.000015300 -0.000038142 0.000013866 20 6 0.000026120 0.000035469 -0.000022702 21 6 -0.000003972 0.000007260 -0.000008487 22 6 0.000000745 -0.000012810 0.000002490 23 6 0.000006062 0.000001400 0.000016288 24 6 -0.000003508 0.000001543 -0.000007886 25 6 0.000000731 -0.000000130 0.000002242 26 6 -0.000000543 0.000008142 0.000004596 27 6 0.000006201 -0.000001678 -0.000014330 28 6 -0.000002344 -0.000003108 -0.000000184 29 6 -0.000004244 -0.000014940 0.000003056 30 6 0.000001008 -0.000007842 -0.000001987 31 6 0.000001042 0.000009861 0.000020858 32 1 -0.000000430 0.000000952 -0.000005293 33 1 0.000001518 0.000006493 -0.000004919 34 1 -0.000002820 0.000000169 0.000001792 35 1 0.000003519 0.000006417 0.000001239 36 1 0.000005146 0.000001085 0.000000877 37 1 -0.000000578 -0.000005903 -0.000002271 38 1 -0.000001855 -0.000006509 -0.000004386 39 1 -0.000001629 -0.000003050 0.000002551 40 1 0.000000279 -0.000000062 0.000002736 41 1 0.000001033 -0.000001010 -0.000001588 42 1 -0.000001557 0.000004999 -0.000001765 43 1 0.000006948 -0.000001594 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038493 RMS 0.000010932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026087 RMS 0.000005885 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.18D-08 DEPred=-1.71D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.33D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00022 0.00165 0.00327 0.00949 0.01223 Eigenvalues --- 0.01329 0.01448 0.01555 0.01727 0.01788 Eigenvalues --- 0.01810 0.01865 0.01874 0.02051 0.02078 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02331 0.02383 Eigenvalues --- 0.02398 0.02490 0.02517 0.02540 0.02626 Eigenvalues --- 0.02902 0.03273 0.03598 0.04736 0.05625 Eigenvalues --- 0.05829 0.06000 0.06400 0.06886 0.06978 Eigenvalues --- 0.08435 0.08942 0.09230 0.11038 0.12609 Eigenvalues --- 0.12857 0.15274 0.15816 0.15979 0.15994 Eigenvalues --- 0.16000 0.16005 0.16017 0.16064 0.16170 Eigenvalues --- 0.16533 0.17602 0.18033 0.20365 0.21193 Eigenvalues --- 0.22018 0.22418 0.22792 0.23225 0.23635 Eigenvalues --- 0.23811 0.24183 0.24281 0.24611 0.24809 Eigenvalues --- 0.24991 0.25129 0.26007 0.26449 0.27431 Eigenvalues --- 0.29654 0.30265 0.30618 0.31161 0.33132 Eigenvalues --- 0.33391 0.34355 0.34401 0.34855 0.34960 Eigenvalues --- 0.35059 0.35221 0.35272 0.35304 0.35406 Eigenvalues --- 0.35439 0.35552 0.35643 0.35821 0.35900 Eigenvalues --- 0.35963 0.36069 0.39608 0.39957 0.41912 Eigenvalues --- 0.42501 0.45244 0.45746 0.46420 0.46510 Eigenvalues --- 0.47652 0.47949 0.48282 0.49106 0.50389 Eigenvalues --- 0.51444 0.51677 0.52075 0.52675 0.54811 Eigenvalues --- 0.55611 0.56341 0.58377 0.59810 0.62177 Eigenvalues --- 0.64355 0.88741 1.31622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.30161708D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49280 -1.49280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00253257 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 -0.00001 0.00004 -0.00002 0.00001 3.29523 R2 3.23908 0.00001 -0.00004 0.00001 -0.00002 3.23906 R3 2.53563 0.00001 -0.00000 0.00001 0.00001 2.53564 R4 2.54990 -0.00001 -0.00001 0.00000 -0.00001 2.54989 R5 1.84797 0.00003 -0.00005 0.00003 -0.00002 1.84794 R6 2.60633 -0.00001 0.00004 -0.00002 0.00002 2.60635 R7 2.56112 -0.00002 0.00004 -0.00002 0.00002 2.56114 R8 2.49866 0.00001 0.00001 -0.00000 0.00001 2.49867 R9 2.55186 0.00001 -0.00002 0.00000 -0.00002 2.55184 R10 2.49599 0.00001 -0.00002 0.00001 -0.00001 2.49598 R11 2.53406 -0.00001 -0.00001 -0.00000 -0.00001 2.53405 R12 2.74940 -0.00001 0.00001 -0.00002 -0.00000 2.74940 R13 2.45756 -0.00001 -0.00001 -0.00000 -0.00001 2.45754 R14 2.60374 -0.00000 0.00001 -0.00001 0.00000 2.60374 R15 2.18837 -0.00001 0.00000 -0.00000 0.00000 2.18837 R16 2.04156 0.00000 -0.00001 0.00000 -0.00000 2.04156 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86578 -0.00002 0.00001 -0.00002 -0.00001 2.86576 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00001 -0.00000 0.00001 0.00001 2.06607 R21 2.94964 0.00001 -0.00010 0.00005 -0.00005 2.94958 R22 2.77744 0.00001 -0.00000 -0.00000 -0.00001 2.77743 R23 2.79957 0.00001 -0.00001 -0.00001 -0.00002 2.79955 R24 2.78122 0.00001 -0.00000 -0.00001 -0.00001 2.78121 R25 2.98090 -0.00001 0.00011 -0.00003 0.00008 2.98098 R26 2.54475 -0.00000 -0.00001 0.00000 -0.00001 2.54474 R27 2.04655 0.00000 0.00000 0.00000 0.00001 2.04655 R28 2.74573 -0.00001 0.00001 -0.00002 -0.00001 2.74572 R29 2.54383 -0.00002 0.00002 0.00000 0.00002 2.54385 R30 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R31 2.51861 -0.00001 0.00002 0.00000 0.00002 2.51863 R32 2.79258 0.00000 -0.00001 0.00000 -0.00001 2.79257 R33 2.05128 0.00000 -0.00000 0.00001 0.00000 2.05128 R34 2.58552 -0.00000 0.00001 -0.00000 0.00001 2.58553 R35 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 R36 2.78766 -0.00000 0.00002 -0.00000 0.00002 2.78767 R37 2.64824 -0.00000 0.00001 -0.00000 0.00001 2.64824 R38 2.64705 -0.00001 -0.00001 -0.00000 -0.00002 2.64703 R39 2.61854 -0.00000 0.00001 -0.00001 0.00001 2.61855 R40 2.04941 0.00001 -0.00001 0.00001 -0.00001 2.04940 R41 2.64604 -0.00000 -0.00001 0.00000 -0.00001 2.64602 R42 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04856 R43 2.64382 -0.00001 -0.00001 -0.00000 -0.00002 2.64380 R44 2.71735 0.00001 0.00001 0.00001 0.00001 2.71737 R45 2.62076 0.00000 0.00002 0.00000 0.00002 2.62078 R46 2.04888 0.00000 -0.00001 0.00000 -0.00000 2.04887 R47 2.04732 0.00000 -0.00001 0.00000 -0.00001 2.04732 A1 1.55365 0.00000 -0.00003 0.00001 -0.00002 1.55363 A2 1.87032 0.00000 -0.00001 0.00002 0.00002 1.87033 A3 1.79471 0.00002 -0.00008 0.00003 -0.00005 1.79466 A4 1.79495 0.00001 -0.00004 0.00001 -0.00003 1.79492 A5 1.91218 0.00000 0.00001 0.00001 0.00002 1.91220 A6 2.09732 0.00000 -0.00001 -0.00000 -0.00002 2.09730 A7 2.27366 -0.00001 0.00000 -0.00000 -0.00000 2.27366 A8 1.94940 0.00001 0.00002 0.00000 0.00002 1.94942 A9 1.99866 -0.00002 0.00007 -0.00002 0.00005 1.99870 A10 2.15957 0.00001 -0.00005 0.00001 -0.00004 2.15953 A11 2.12496 0.00001 -0.00001 0.00001 -0.00000 2.12495 A12 1.92425 -0.00001 0.00004 -0.00002 0.00002 1.92427 A13 2.21699 0.00000 -0.00000 -0.00000 -0.00001 2.21699 A14 2.14193 0.00001 -0.00004 0.00003 -0.00001 2.14192 A15 1.92412 -0.00002 0.00004 -0.00005 -0.00002 1.92410 A16 1.88825 0.00001 -0.00000 0.00000 0.00000 1.88825 A17 1.90410 0.00000 -0.00003 0.00001 -0.00001 1.90408 A18 1.96315 0.00001 -0.00001 0.00001 0.00000 1.96315 A19 1.87321 0.00001 0.00001 0.00001 0.00002 1.87323 A20 1.91044 -0.00000 -0.00001 0.00001 0.00000 1.91045 A21 1.97952 -0.00001 -0.00003 0.00000 -0.00003 1.97949 A22 2.00567 -0.00000 0.00002 -0.00002 0.00000 2.00568 A23 2.00186 0.00001 -0.00007 0.00005 -0.00002 2.00184 A24 2.11742 0.00001 0.00000 -0.00002 -0.00002 2.11740 A25 2.10860 0.00000 0.00005 0.00001 0.00006 2.10865 A26 2.03200 -0.00000 0.00012 -0.00004 0.00008 2.03208 A27 2.14737 -0.00000 0.00007 -0.00006 0.00001 2.14738 A28 1.94754 0.00000 0.00000 0.00002 0.00002 1.94757 A29 2.07690 -0.00000 -0.00005 0.00001 -0.00004 2.07686 A30 2.10612 0.00000 -0.00014 0.00006 -0.00008 2.10604 A31 2.10010 -0.00001 -0.00000 -0.00002 -0.00002 2.10009 A32 2.08546 0.00000 -0.00003 0.00002 -0.00001 2.08545 A33 2.09753 0.00000 0.00003 -0.00000 0.00003 2.09755 A34 2.10968 -0.00000 -0.00000 -0.00001 -0.00002 2.10966 A35 2.07429 -0.00000 0.00003 -0.00001 0.00002 2.07430 A36 2.08169 0.00000 -0.00003 0.00002 -0.00001 2.08169 A37 2.01775 -0.00001 0.00005 0.00001 0.00006 2.01780 A38 2.06515 0.00001 -0.00002 0.00001 -0.00001 2.06514 A39 2.18086 -0.00000 -0.00003 -0.00001 -0.00005 2.18081 A40 2.15302 0.00002 -0.00008 -0.00001 -0.00009 2.15293 A41 2.06050 0.00001 -0.00002 -0.00001 -0.00003 2.06047 A42 2.12893 0.00001 -0.00001 0.00000 -0.00001 2.12892 A43 2.08528 -0.00002 0.00004 0.00000 0.00004 2.08532 A44 2.18395 -0.00000 0.00002 -0.00000 0.00002 2.18397 A45 2.03206 -0.00000 0.00003 -0.00001 0.00002 2.03209 A46 2.12900 -0.00001 -0.00008 -0.00001 -0.00009 2.12891 A47 1.93493 0.00000 -0.00005 -0.00000 -0.00005 1.93488 A48 1.94929 0.00000 0.00005 0.00000 0.00006 1.94935 A49 1.99291 -0.00000 0.00000 0.00000 0.00000 1.99291 A50 2.19244 0.00000 -0.00000 0.00000 -0.00000 2.19244 A51 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93207 -0.00001 0.00006 -0.00001 0.00005 1.93211 A53 2.10059 -0.00000 -0.00009 -0.00001 -0.00010 2.10049 A54 2.25053 0.00001 0.00003 0.00001 0.00005 2.25057 A55 1.99669 -0.00000 -0.00005 0.00000 -0.00005 1.99665 A56 2.07858 -0.00000 -0.00002 -0.00000 -0.00002 2.07856 A57 2.20789 0.00000 0.00007 0.00000 0.00007 2.20796 A58 2.11635 0.00000 0.00004 0.00000 0.00004 2.11639 A59 2.08749 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07935 -0.00000 -0.00004 -0.00000 -0.00005 2.07930 A61 2.10650 0.00000 0.00002 0.00000 0.00002 2.10653 A62 2.10102 -0.00000 0.00005 -0.00001 0.00005 2.10106 A63 2.07564 0.00000 -0.00007 0.00001 -0.00007 2.07558 A64 2.08705 0.00000 0.00000 0.00001 0.00001 2.08706 A65 2.10228 0.00000 -0.00001 0.00001 -0.00001 2.10227 A66 2.09386 -0.00000 0.00001 -0.00001 -0.00000 2.09386 A67 2.10013 -0.00001 -0.00001 -0.00001 -0.00002 2.10011 A68 2.09087 0.00001 -0.00000 0.00001 0.00001 2.09087 A69 2.09219 0.00000 0.00001 0.00000 0.00002 2.09220 A70 2.08726 0.00000 -0.00001 0.00001 0.00000 2.08727 A71 2.09338 -0.00000 0.00001 -0.00001 -0.00000 2.09338 A72 2.10254 -0.00000 -0.00000 -0.00000 -0.00000 2.10254 A73 2.10606 -0.00000 0.00003 -0.00000 0.00003 2.10609 A74 2.07838 -0.00000 -0.00001 -0.00000 -0.00001 2.07837 A75 2.09874 0.00000 -0.00002 0.00001 -0.00001 2.09872 A76 3.14176 -0.00001 0.00009 -0.00002 0.00007 3.14182 A77 3.14163 -0.00000 0.00007 -0.00006 0.00001 3.14164 D1 0.00876 -0.00001 0.00018 -0.00040 -0.00022 0.00854 D2 3.13769 -0.00000 0.00017 -0.00024 -0.00008 3.13761 D3 -0.00969 0.00001 -0.00010 0.00041 0.00030 -0.00939 D4 3.12904 0.00000 0.00038 0.00016 0.00054 3.12958 D5 -0.89762 -0.00000 0.00005 0.00003 0.00008 -0.89754 D6 1.64479 0.00000 0.00003 -0.00003 -0.00000 1.64479 D7 2.86439 -0.00001 0.00010 -0.00005 0.00005 2.86444 D8 -0.00673 -0.00000 0.00010 -0.00019 -0.00008 -0.00681 D9 3.13455 0.00000 0.00001 -0.00003 -0.00002 3.13454 D10 0.00552 0.00000 -0.00013 0.00021 0.00008 0.00560 D11 -3.13140 0.00000 -0.00001 0.00006 0.00005 -3.13135 D12 -0.00128 -0.00000 -0.00004 0.00005 0.00001 -0.00128 D13 3.13388 -0.00000 0.00006 -0.00008 -0.00001 3.13386 D14 0.00506 0.00000 -0.00004 0.00009 0.00005 0.00511 D15 -3.13623 -0.00000 0.00006 -0.00007 -0.00001 -3.13625 D16 -0.00285 0.00000 0.00011 -0.00017 -0.00006 -0.00291 D17 3.13431 -0.00000 0.00001 -0.00003 -0.00003 3.13428 D18 -3.13715 0.00000 -0.00001 -0.00002 -0.00003 -3.13718 D19 0.00001 0.00000 -0.00012 0.00012 -0.00000 0.00001 D20 -0.82866 0.00000 -0.00032 0.00013 -0.00019 -0.82885 D21 -2.98200 0.00000 -0.00032 0.00014 -0.00018 -2.98218 D22 1.22419 0.00000 -0.00030 0.00011 -0.00018 1.22401 D23 2.30498 0.00000 -0.00018 -0.00003 -0.00022 2.30477 D24 0.15165 0.00000 -0.00019 -0.00002 -0.00021 0.15144 D25 -1.92534 0.00000 -0.00017 -0.00005 -0.00021 -1.92555 D26 -0.00519 0.00000 -0.00021 0.00028 0.00007 -0.00512 D27 -3.13487 0.00000 -0.00019 0.00013 -0.00007 -3.13494 D28 -0.00260 0.00000 0.00013 0.00005 0.00018 -0.00243 D29 -3.13767 -0.00000 0.00006 -0.00009 -0.00003 -3.13770 D30 1.20818 -0.00000 0.00013 -0.00010 0.00003 1.20821 D31 -1.29153 -0.00000 0.00015 -0.00004 0.00011 -1.29142 D32 -2.59582 0.00000 0.00003 -0.00000 0.00003 -2.59578 D33 -2.96592 -0.00001 0.00015 -0.00012 0.00003 -2.96589 D34 0.81757 -0.00000 0.00016 -0.00006 0.00010 0.81767 D35 -0.48673 -0.00000 0.00005 -0.00002 0.00003 -0.48670 D36 -0.86366 -0.00000 0.00014 -0.00009 0.00005 -0.86362 D37 2.91982 0.00000 0.00015 -0.00003 0.00012 2.91995 D38 1.61553 0.00000 0.00004 0.00001 0.00005 1.61558 D39 -0.04046 0.00000 0.00007 0.00002 0.00009 -0.04037 D40 -2.56089 0.00001 -0.00028 0.00016 -0.00012 -2.56101 D41 2.45039 0.00000 0.00004 -0.00004 -0.00000 2.45039 D42 -0.07004 0.00001 -0.00031 0.00010 -0.00021 -0.07025 D43 0.07473 0.00000 -0.00022 0.00005 -0.00017 0.07456 D44 2.66970 0.00000 0.00003 0.00003 0.00006 2.66976 D45 -2.39662 0.00000 -0.00013 -0.00004 -0.00016 -2.39678 D46 0.19834 0.00000 0.00012 -0.00005 0.00007 0.19841 D47 -2.86999 0.00000 -0.00037 0.00019 -0.00018 -2.87017 D48 0.28635 0.00000 -0.00036 0.00021 -0.00016 0.28620 D49 -0.28076 -0.00000 -0.00004 0.00004 -0.00000 -0.28076 D50 2.87559 -0.00000 -0.00004 0.00006 0.00002 2.87561 D51 2.29943 -0.00000 -0.00039 0.00021 -0.00019 2.29924 D52 -0.82741 0.00000 -0.00039 0.00022 -0.00016 -0.82757 D53 0.06168 -0.00000 0.00029 -0.00014 0.00015 0.06183 D54 3.06654 -0.00001 0.00036 -0.00018 0.00018 3.06672 D55 -2.48494 0.00000 -0.00008 0.00001 -0.00007 -2.48501 D56 0.51991 0.00000 -0.00000 -0.00003 -0.00004 0.51987 D57 1.22872 0.00000 0.00025 -0.00014 0.00011 1.22882 D58 -2.04961 -0.00000 0.00032 -0.00018 0.00014 -2.04947 D59 -0.20660 -0.00000 0.00015 -0.00007 0.00008 -0.20651 D60 -2.55872 -0.00000 0.00022 -0.00006 0.00016 -2.55856 D61 2.32171 0.00000 -0.00018 0.00010 -0.00008 2.32163 D62 -0.03041 0.00000 -0.00011 0.00011 -0.00001 -0.03042 D63 3.13383 -0.00000 0.00004 0.00000 0.00004 3.13388 D64 -0.21013 -0.00000 0.00003 -0.00000 0.00003 -0.21010 D65 -0.02261 -0.00000 0.00004 -0.00002 0.00002 -0.02259 D66 2.91661 -0.00000 0.00003 -0.00002 0.00001 2.91661 D67 -2.83376 -0.00000 0.00005 -0.00005 -0.00000 -2.83376 D68 0.50782 0.00000 0.00007 -0.00007 0.00000 0.50782 D69 0.50608 0.00000 0.00006 -0.00005 0.00002 0.50610 D70 -2.43552 0.00000 0.00008 -0.00006 0.00002 -2.43550 D71 -0.27032 0.00000 -0.00013 0.00006 -0.00007 -0.27038 D72 2.65626 0.00000 -0.00015 0.00008 -0.00007 2.65619 D73 2.74729 -0.00000 0.00018 -0.00006 0.00011 2.74741 D74 -0.25201 -0.00000 0.00010 -0.00001 0.00008 -0.25193 D75 -0.11746 0.00000 0.00076 -0.00008 0.00067 -0.11679 D76 3.01076 0.00000 0.00074 0.00009 0.00083 3.01159 D77 1.20236 0.00000 0.00063 -0.00005 0.00058 1.20294 D78 -1.95260 0.00000 0.00062 0.00012 0.00073 -1.95186 D79 -2.73437 0.00000 0.00052 -0.00006 0.00046 -2.73391 D80 0.39386 0.00000 0.00051 0.00011 0.00061 0.39447 D81 0.00915 -0.00000 0.00001 -0.00035 -0.00034 0.00881 D82 -3.13954 -0.00000 0.00009 -0.00020 -0.00011 -3.13965 D83 -3.12927 -0.00000 -0.00052 -0.00008 -0.00060 -3.12988 D84 0.00523 0.00000 -0.00044 0.00007 -0.00038 0.00485 D85 -3.03462 -0.00000 -0.00454 0.00002 -0.00452 -3.03914 D86 0.10806 -0.00000 -0.00448 0.00001 -0.00446 0.10360 D87 0.11436 -0.00000 -0.00462 -0.00013 -0.00476 0.10961 D88 -3.02614 -0.00000 -0.00456 -0.00014 -0.00470 -3.03084 D89 -3.13417 -0.00000 -0.00019 -0.00001 -0.00020 -3.13437 D90 0.01492 -0.00000 -0.00052 -0.00001 -0.00053 0.01439 D91 0.00633 -0.00000 -0.00025 -0.00000 -0.00025 0.00608 D92 -3.12776 -0.00000 -0.00058 -0.00001 -0.00059 -3.12835 D93 3.13556 0.00000 0.00014 0.00001 0.00015 3.13571 D94 -0.00476 0.00000 0.00011 0.00001 0.00012 -0.00463 D95 -0.00497 0.00000 0.00020 0.00001 0.00021 -0.00476 D96 3.13790 0.00000 0.00018 0.00000 0.00018 3.13808 D97 -0.00325 0.00000 0.00013 -0.00000 0.00013 -0.00311 D98 -3.14119 0.00000 -0.00004 0.00000 -0.00004 -3.14124 D99 3.13096 0.00000 0.00046 0.00000 0.00047 3.13142 D100 -0.00699 0.00000 0.00029 0.00000 0.00029 -0.00670 D101 -0.00127 0.00000 0.00003 0.00000 0.00004 -0.00124 D102 -3.14084 0.00000 -0.00006 0.00001 -0.00005 -3.14090 D103 3.13669 0.00000 0.00021 0.00000 0.00021 3.13691 D104 -0.00288 0.00000 0.00012 0.00000 0.00012 -0.00276 D105 0.00262 -0.00000 -0.00008 -0.00000 -0.00008 0.00253 D106 -3.14025 -0.00000 -0.00006 -0.00000 -0.00006 -3.14031 D107 -3.14100 -0.00000 0.00001 -0.00000 0.00001 -3.14099 D108 -0.00068 -0.00000 0.00003 -0.00001 0.00003 -0.00066 D109 0.00054 -0.00000 -0.00004 -0.00000 -0.00004 0.00050 D110 3.14084 0.00000 -0.00001 -0.00000 -0.00001 3.14083 D111 -3.13977 -0.00000 -0.00006 -0.00000 -0.00006 -3.13983 D112 0.00053 0.00000 -0.00003 0.00000 -0.00003 0.00050 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.014743 0.000006 NO RMS Displacement 0.002533 0.000004 NO Predicted change in Energy=-2.150868D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.634474 5.305081 7.292749 2 9 0 -1.109915 7.929569 3.835137 3 9 0 3.893838 9.619371 3.886682 4 8 0 3.110600 5.624445 4.903323 5 1 0 3.253777 5.387122 3.965535 6 7 0 5.259963 7.454487 0.952762 7 7 0 4.349796 6.051002 2.459042 8 7 0 4.951895 7.085503 3.084181 9 7 0 2.052767 7.542662 8.479475 10 7 0 -0.385499 9.409579 15.450367 11 6 0 4.557822 6.318218 1.182373 12 6 0 5.486000 7.911465 2.172759 13 6 0 4.938528 7.169969 4.536582 14 6 0 3.537580 6.926094 5.063491 15 6 0 2.419554 8.006540 4.925976 16 6 0 1.063343 7.513152 4.591339 17 6 0 0.119328 8.365932 4.149764 18 6 0 0.350388 9.796734 4.252453 19 6 0 1.638828 10.183263 4.201129 20 6 0 2.662307 9.345460 4.365249 21 6 0 3.072775 7.577563 6.296263 22 6 0 2.291230 6.918881 7.363557 23 6 0 0.998779 5.526418 8.869080 24 6 0 1.319802 6.766290 9.350367 25 6 0 0.952408 7.318349 10.668089 26 6 0 0.314717 6.529395 11.634936 27 6 0 -0.032827 7.062380 12.865886 28 6 0 0.260276 8.402522 13.146446 29 6 0 0.901224 9.200174 12.192377 30 6 0 1.243003 8.656474 10.963169 31 6 0 -0.097506 8.960222 14.422659 32 1 0 4.190064 5.671587 0.398937 33 1 0 6.014377 8.814641 2.441618 34 1 0 0.832026 6.462715 4.717589 35 1 0 -0.480524 10.434060 4.549825 36 1 0 3.700840 8.370493 6.690075 37 1 0 0.429874 4.740301 9.343472 38 1 0 0.091248 5.487661 11.432496 39 1 0 -0.525717 6.448387 13.611034 40 1 0 1.126263 10.236789 12.416679 41 1 0 1.738964 9.264703 10.216293 42 1 0 5.326782 8.143926 4.823418 43 1 0 5.581548 6.386425 4.946364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135629 0.000000 3 F 5.942989 5.281632 0.000000 4 O 2.826711 4.926192 4.196005 0.000000 5 H 3.701246 5.052015 4.281101 0.977890 0.000000 6 N 7.613117 7.007791 3.893701 4.855487 4.168403 7 N 5.594113 5.935579 3.870312 2.773458 1.977756 8 N 5.646878 6.166192 2.860765 2.972261 2.558298 9 N 2.567110 5.632240 5.366191 4.193737 5.144359 10 N 9.352749 11.731529 12.331891 11.738401 12.701411 11 C 6.849022 6.461954 4.318769 4.052313 3.211458 12 C 6.916776 6.802200 2.896455 4.281235 3.816959 13 C 4.689460 6.136178 2.741043 2.421665 2.518536 14 C 3.349491 4.910706 2.960665 1.379224 1.911672 15 C 3.676390 3.694997 2.419683 2.480411 2.911997 16 C 3.535446 2.338439 3.597833 2.802822 3.116029 17 C 4.641425 1.341805 3.985881 4.126901 4.328050 18 C 5.573797 2.406853 3.566691 5.044839 5.287406 19 C 5.775360 3.573328 2.345618 4.841695 5.066215 20 C 5.094248 4.063918 1.349341 3.786350 4.022195 21 C 2.868078 4.865794 3.263311 2.399246 3.203605 22 C 1.743758 5.003901 4.685046 2.898221 3.849589 23 C 1.714036 5.963415 7.068092 4.494066 5.398997 24 C 2.543215 6.137957 6.679640 4.928181 5.885472 25 C 3.988907 7.163518 7.741717 6.384327 7.345077 26 C 4.700562 8.051517 9.077086 7.345100 8.292319 27 C 6.076829 9.136004 10.128327 8.680507 9.634547 28 C 6.763751 9.423460 10.021314 9.153750 10.116462 29 C 6.302044 8.689222 8.838328 8.414124 9.367753 30 C 4.985687 7.541450 7.617793 7.028716 7.981150 31 C 8.197281 10.685637 11.285925 10.584758 11.547708 32 H 7.361386 6.707886 5.276089 4.632166 3.698402 33 H 7.418493 7.313056 2.689328 4.966817 4.657373 34 H 2.935215 2.588729 4.475441 2.434973 2.754517 35 H 6.188964 2.679438 4.498725 6.012781 6.305394 36 H 3.745642 5.611457 3.075053 3.328911 4.064909 37 H 2.444484 6.548599 8.098205 5.261456 6.108601 38 H 4.421808 8.070042 9.405851 7.194810 8.109698 39 H 6.774533 9.904714 11.142290 9.472376 10.413765 40 H 7.129844 9.163330 8.988967 9.036693 9.973335 41 H 4.923071 7.114622 6.695763 6.584869 7.510144 42 H 5.271601 6.515651 2.260031 3.356431 3.554332 43 H 4.717438 6.956422 3.797793 2.586127 2.716459 6 7 8 9 10 6 N 0.000000 7 N 2.251012 0.000000 8 N 2.184949 1.350376 0.000000 9 N 8.182010 6.614152 6.141916 0.000000 10 N 15.680375 14.229462 13.667906 7.617339 0.000000 11 C 1.355296 1.320818 2.088274 7.811674 15.413259 12 C 1.322239 2.198691 1.340959 7.190116 14.594989 13 C 3.609438 2.432050 1.454917 4.900297 12.347947 14 C 4.488196 2.865073 2.437902 3.775416 11.377408 15 C 4.915193 3.692659 3.263935 3.602370 10.981787 16 C 5.554665 4.181548 4.192284 4.012160 11.118186 17 C 6.121902 5.110215 5.111621 4.812729 11.359915 18 C 6.362233 5.765595 5.467128 5.083960 11.228744 19 C 5.577699 5.240210 4.671199 5.044637 11.456083 20 C 4.687074 4.163496 3.462767 4.533043 11.496655 21 C 5.775114 4.322666 3.753756 2.409990 9.955579 22 C 7.085093 5.389358 5.041821 1.300477 8.874962 23 C 9.194740 7.252110 7.177948 2.308230 7.765854 24 C 9.301519 7.561936 7.249765 1.377841 6.863309 25 C 10.628318 8.974234 8.577049 2.459906 5.388267 26 C 11.807628 10.035325 9.743104 3.742254 4.831488 27 C 13.041852 11.337226 10.978604 4.880674 3.509025 28 C 13.212932 11.682227 11.180117 5.072771 2.596004 29 C 12.180927 10.795729 10.190143 4.225996 3.509131 30 C 10.853064 9.421297 8.848858 2.839901 4.832610 31 C 14.574218 13.090844 12.552773 6.477236 1.158035 32 H 2.151775 2.100833 3.128910 8.565281 16.169536 33 H 2.153104 3.226273 2.128773 7.332666 14.509993 34 H 5.896114 4.200625 4.475400 4.099790 11.196378 35 H 7.400670 6.849421 6.547681 5.497262 10.948991 36 H 6.015538 4.868555 4.027258 2.569708 9.722169 37 H 10.054879 8.029888 8.070153 3.351642 7.730534 38 H 11.849424 9.948641 9.791494 4.097673 5.634892 39 H 13.954146 12.177663 11.883803 5.846274 3.488763 40 H 12.500003 11.272379 10.567005 4.859867 3.488977 41 H 10.074092 8.793137 8.120274 2.465853 5.650651 42 H 3.932146 3.305316 2.070204 4.944435 12.131120 43 H 4.146448 2.795800 2.086361 5.125627 12.453079 11 12 13 14 15 11 C 0.000000 12 C 2.093039 0.000000 13 C 3.481542 2.537165 0.000000 14 C 4.058754 3.622655 1.516496 0.000000 15 C 4.630030 4.122176 2.682668 1.560851 0.000000 16 C 5.025962 5.056489 3.890736 2.586390 1.481459 17 C 5.718283 5.737269 4.980426 3.820010 2.454120 18 C 6.263222 5.852680 5.294492 4.365381 2.817778 19 C 5.707187 4.906739 4.481126 3.867567 2.423439 20 C 4.784127 3.851830 3.153300 2.665891 1.471751 21 C 5.472036 4.789408 2.596852 1.469755 1.577468 22 C 6.610996 6.175448 3.881110 2.616055 2.672315 23 C 8.507597 8.406207 6.082221 4.784048 4.870080 24 C 8.797822 8.377750 6.035781 4.829222 4.724713 25 C 10.196964 9.647584 7.314816 6.184537 5.966405 26 C 11.282934 10.871296 8.495680 7.329945 7.184876 27 C 12.575067 12.063224 9.700683 8.581594 8.363479 28 C 12.882246 12.164339 9.875980 8.846170 8.508550 29 C 11.953935 11.093859 8.890037 7.933652 7.518689 30 C 10.588647 9.789248 7.560927 6.562431 6.185014 31 C 14.281366 13.503165 11.238378 10.244293 9.870769 32 H 1.080347 3.137347 4.463793 4.874176 5.392661 33 H 3.152678 1.080368 2.872503 4.071284 4.443851 34 H 5.138111 5.498591 4.170890 2.766657 2.224200 35 H 7.325628 6.900242 6.326183 5.358623 3.800631 36 H 5.939783 4.878898 2.758742 2.181448 2.210475 37 H 9.280803 9.329514 7.024061 5.723091 5.843066 38 H 11.211830 10.987307 8.595342 7.383124 7.355309 39 H 13.428735 13.004440 10.617171 9.476237 9.302295 40 H 12.383070 11.373317 9.275488 8.416919 7.921947 41 H 9.911581 8.976077 6.847206 5.937632 5.480295 42 H 4.145083 2.665593 1.087018 2.177611 2.912279 43 H 3.901319 3.166665 1.093315 2.117255 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346620 0.000000 18 C 2.416173 1.452972 0.000000 19 C 2.759155 2.369432 1.346148 0.000000 20 C 2.442367 2.733615 2.358249 1.332801 0.000000 21 C 2.636044 3.735215 4.063652 3.638057 2.650049 22 C 3.089669 4.139998 4.661316 4.591597 3.875027 23 C 4.717028 5.577475 6.322125 6.624623 6.134893 24 C 4.824098 5.571918 6.009333 6.188064 5.771122 25 C 6.080883 6.654323 6.903999 7.106368 6.838035 26 C 7.151256 7.709659 8.073279 8.388414 8.141852 27 C 8.359002 8.814374 9.045153 9.360147 9.205272 28 C 8.638620 8.997861 9.003059 9.224432 9.152503 29 C 7.787689 8.123482 7.981335 8.085207 8.024118 30 C 6.476086 6.911553 6.865178 6.943554 6.783928 31 C 10.004820 10.292355 10.214375 10.439844 10.436305 32 H 5.544725 6.156223 6.827117 6.428117 5.618097 33 H 5.552289 6.153918 6.026972 4.910645 3.901089 34 H 1.082988 2.110118 3.400589 3.841892 3.432825 35 H 3.304082 2.190212 1.088591 2.162438 3.331142 36 H 3.477947 4.390949 4.381973 3.705790 2.726523 37 H 5.538299 6.341628 7.175814 7.584926 7.139605 38 H 7.200626 7.830927 8.377845 8.759928 8.452156 39 H 9.220289 9.675159 9.978077 10.352819 10.200052 40 H 8.286019 8.535568 8.212808 8.231698 8.244964 41 H 5.929966 6.343011 6.146429 6.085719 5.924002 42 H 4.316091 5.255537 5.274681 4.259946 2.958552 43 H 4.670090 5.864203 6.283053 5.524165 4.197089 21 22 23 24 25 21 C 0.000000 22 C 1.477766 0.000000 23 C 3.889479 2.424043 0.000000 24 C 3.613673 2.216838 1.368202 0.000000 25 C 4.865800 3.587750 2.539606 1.475173 0.000000 26 C 6.099752 4.722603 3.020572 2.507103 1.401389 27 C 7.284925 5.974735 4.404299 3.778379 2.422090 28 C 7.450887 6.306169 5.207036 4.267325 2.792263 29 C 6.489427 5.518507 4.954826 3.765105 2.422259 30 C 5.127586 4.132217 3.773872 2.485925 1.400749 31 C 8.831803 7.726839 6.620807 5.705281 4.230232 32 H 6.297581 7.325793 9.052552 9.463872 10.892645 33 H 5.004165 6.456099 8.790956 8.600325 9.774315 34 H 2.959062 3.055897 4.259030 4.668267 6.012906 35 H 4.882167 5.287361 6.702929 6.303881 7.013850 36 H 1.085491 2.132547 4.487534 3.914073 4.948281 37 H 4.931579 3.482948 1.080130 2.212838 2.945163 38 H 6.295879 4.841960 2.719598 2.734867 2.162715 39 H 8.229828 6.869317 5.065593 4.654061 3.406261 40 H 6.951251 6.156273 5.898246 4.635093 3.406624 41 H 4.471256 3.734431 4.041983 2.677235 2.147343 42 H 2.751469 4.143382 6.476908 6.200568 7.346897 43 H 3.087876 4.117345 6.093364 6.140198 7.418596 26 27 28 29 30 26 C 0.000000 27 C 1.385677 0.000000 28 C 2.407537 1.400216 0.000000 29 C 2.790662 2.428215 1.399039 0.000000 30 C 2.416082 2.790916 2.407684 1.386858 0.000000 31 C 3.721592 2.455510 1.437969 2.455441 3.722538 32 H 11.916451 13.236009 13.616175 12.741767 11.366518 33 H 11.055567 12.178032 12.160299 11.016818 9.767695 34 H 6.936983 8.215979 8.668066 7.960585 6.632402 35 H 8.128814 8.984739 8.864414 7.863861 6.874688 36 H 6.269539 7.334308 7.315958 6.229089 4.937822 37 H 2.909454 4.244237 5.282352 5.313088 4.315208 38 H 1.084495 2.133012 3.385648 3.875078 3.404143 39 H 2.148920 1.084054 2.156912 3.408970 3.874946 40 H 3.874855 3.409127 2.155697 1.084216 2.150282 41 H 3.394545 3.874250 3.393475 2.147297 1.083395 42 H 8.609546 9.725042 9.747264 8.660415 7.391651 43 H 8.514514 9.731236 9.981079 9.073441 7.757451 31 32 33 34 35 31 C 0.000000 32 H 15.028744 0.000000 33 H 13.450711 4.168867 0.000000 34 H 10.064290 5.527482 6.129303 0.000000 35 H 9.989582 7.856553 7.017891 4.185990 0.000000 36 H 8.635280 6.863078 4.857891 3.969938 5.130573 37 H 6.624500 9.747360 9.768445 4.952497 7.498451 38 H 4.586434 11.771726 11.268901 6.825647 8.494995 39 H 2.674213 14.049964 13.157805 8.996501 9.899148 40 H 2.674170 13.215675 11.199018 8.579405 8.031691 41 H 4.599874 10.737730 8.884102 6.237741 6.196966 42 H 11.055978 5.194287 2.568193 4.800052 6.248549 43 H 11.343555 4.808982 3.515299 4.755641 7.299953 36 37 38 39 40 36 H 0.000000 37 H 5.560399 0.000000 38 H 6.620456 2.244379 0.000000 39 H 8.334144 4.694976 2.459607 0.000000 40 H 6.550229 6.335688 4.959243 4.302036 0.000000 41 H 4.133132 4.790172 4.296529 4.958294 2.482349 42 H 2.485845 7.482998 8.840049 10.693399 8.926480 43 H 3.242548 6.970225 8.545237 10.600898 9.512123 41 42 43 41 H 0.000000 42 H 6.573559 0.000000 43 H 7.128961 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276794 0.0637679 0.0618850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3136770073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.003816 -0.002672 0.001809 Rot= 1.000000 0.000055 -0.000016 -0.000144 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2683 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2348 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371224 A.U. after 7 cycles NFock= 7 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 0.000020893 0.000015383 0.000001254 2 9 -0.000006397 0.000001527 -0.000003218 3 9 -0.000002584 0.000003890 -0.000000886 4 8 0.000000984 0.000020919 0.000020403 5 1 -0.000000830 -0.000007544 -0.000036007 6 7 -0.000034644 -0.000028271 0.000040355 7 7 0.000002578 0.000015629 -0.000004764 8 7 -0.000004275 -0.000002975 0.000018645 9 7 -0.000000979 -0.000007602 -0.000005777 10 7 -0.000000476 -0.000013918 -0.000011707 11 6 0.000003495 -0.000003978 -0.000055083 12 6 0.000027468 0.000019438 0.000016519 13 6 -0.000001320 0.000006888 0.000007914 14 6 0.000011155 -0.000027591 -0.000011782 15 6 -0.000016087 0.000018626 0.000048570 16 6 0.000003960 -0.000018308 -0.000004408 17 6 0.000018216 0.000013444 0.000003190 18 6 0.000001680 0.000014152 -0.000003518 19 6 -0.000016878 -0.000052098 0.000019585 20 6 0.000018552 0.000037562 -0.000028896 21 6 -0.000006373 0.000013007 -0.000022316 22 6 -0.000011958 -0.000007467 -0.000003873 23 6 -0.000014622 0.000002398 0.000015033 24 6 0.000003722 -0.000004461 -0.000006601 25 6 0.000000024 -0.000007548 0.000002347 26 6 -0.000004630 0.000007091 0.000014305 27 6 0.000007518 -0.000011797 -0.000024465 28 6 -0.000004451 0.000002142 0.000007623 29 6 -0.000001864 -0.000018382 -0.000005953 30 6 0.000002283 0.000007852 0.000004637 31 6 0.000004941 0.000012731 0.000013947 32 1 -0.000001645 -0.000000645 -0.000004935 33 1 0.000002146 0.000005209 -0.000004730 34 1 -0.000003806 0.000001310 0.000003479 35 1 0.000000971 0.000006181 -0.000001114 36 1 0.000005379 -0.000001765 0.000003125 37 1 -0.000002649 -0.000005253 -0.000002388 38 1 -0.000002139 -0.000006785 -0.000004843 39 1 -0.000002150 -0.000003798 0.000003249 40 1 0.000000531 0.000001963 0.000002836 41 1 0.000000391 -0.000001553 -0.000000024 42 1 -0.000000770 0.000003646 -0.000001197 43 1 0.000004639 0.000000751 0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055083 RMS 0.000014522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041240 RMS 0.000008077 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.60D-08 DEPred=-2.15D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.53D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00016 0.00135 0.00301 0.00947 0.01200 Eigenvalues --- 0.01333 0.01453 0.01548 0.01724 0.01788 Eigenvalues --- 0.01802 0.01865 0.01874 0.02049 0.02077 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02342 0.02382 Eigenvalues --- 0.02402 0.02493 0.02518 0.02543 0.02610 Eigenvalues --- 0.03000 0.03299 0.04357 0.04739 0.05622 Eigenvalues --- 0.05838 0.05957 0.06434 0.06910 0.06981 Eigenvalues --- 0.08493 0.08957 0.09241 0.11018 0.12710 Eigenvalues --- 0.12873 0.15195 0.15813 0.15980 0.15994 Eigenvalues --- 0.16000 0.16004 0.16029 0.16050 0.16071 Eigenvalues --- 0.16507 0.17471 0.17928 0.20420 0.21217 Eigenvalues --- 0.22014 0.22410 0.22787 0.23045 0.23670 Eigenvalues --- 0.23807 0.24138 0.24245 0.24595 0.24819 Eigenvalues --- 0.24989 0.25138 0.26011 0.26544 0.27468 Eigenvalues --- 0.29683 0.30225 0.30640 0.31247 0.33212 Eigenvalues --- 0.33382 0.34401 0.34435 0.34887 0.34954 Eigenvalues --- 0.35073 0.35224 0.35287 0.35314 0.35402 Eigenvalues --- 0.35440 0.35540 0.35654 0.35855 0.35891 Eigenvalues --- 0.35970 0.36038 0.39819 0.40212 0.41907 Eigenvalues --- 0.42500 0.45564 0.45762 0.46394 0.46696 Eigenvalues --- 0.47112 0.47704 0.48342 0.49313 0.50352 Eigenvalues --- 0.51012 0.51753 0.52096 0.52688 0.54655 Eigenvalues --- 0.55392 0.56459 0.58461 0.59979 0.61434 Eigenvalues --- 0.64454 0.90125 1.30342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.97066307D-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: 1.96481 -0.96481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00250367 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00001 0.00001 -0.00002 -0.00000 3.29522 R2 3.23906 0.00001 -0.00002 0.00001 -0.00001 3.23905 R3 2.53564 0.00001 0.00001 0.00000 0.00001 2.53566 R4 2.54989 -0.00000 -0.00001 -0.00001 -0.00002 2.54987 R5 1.84794 0.00004 -0.00002 0.00003 0.00001 1.84795 R6 2.60635 -0.00001 0.00002 -0.00000 0.00002 2.60637 R7 2.56114 -0.00002 0.00002 -0.00002 -0.00000 2.56114 R8 2.49867 0.00001 0.00001 0.00000 0.00001 2.49868 R9 2.55184 0.00002 -0.00002 0.00000 -0.00001 2.55183 R10 2.49598 0.00001 -0.00001 0.00001 0.00000 2.49599 R11 2.53405 -0.00000 -0.00001 0.00000 -0.00001 2.53403 R12 2.74940 -0.00001 -0.00000 0.00000 0.00000 2.74940 R13 2.45754 -0.00001 -0.00001 -0.00001 -0.00002 2.45753 R14 2.60374 0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18837 -0.00001 0.00000 -0.00000 -0.00000 2.18836 R16 2.04156 0.00001 -0.00000 0.00000 0.00000 2.04156 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86576 -0.00001 -0.00001 -0.00001 -0.00002 2.86574 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06607 0.00000 0.00001 0.00001 0.00001 2.06608 R21 2.94958 0.00001 -0.00005 -0.00000 -0.00005 2.94953 R22 2.77743 0.00000 -0.00000 0.00002 0.00001 2.77745 R23 2.79955 0.00001 -0.00002 0.00003 0.00001 2.79956 R24 2.78121 0.00002 -0.00001 0.00004 0.00003 2.78123 R25 2.98098 -0.00001 0.00008 -0.00004 0.00004 2.98102 R26 2.54474 0.00000 -0.00001 -0.00000 -0.00001 2.54473 R27 2.04655 0.00000 0.00001 0.00000 0.00001 2.04656 R28 2.74572 -0.00001 -0.00001 0.00001 -0.00000 2.74572 R29 2.54385 -0.00002 0.00002 -0.00004 -0.00001 2.54384 R30 2.05714 0.00000 -0.00000 -0.00000 -0.00000 2.05714 R31 2.51863 -0.00002 0.00002 -0.00003 -0.00000 2.51863 R32 2.79257 0.00000 -0.00001 0.00000 -0.00000 2.79257 R33 2.05128 0.00000 0.00000 0.00000 0.00001 2.05129 R34 2.58553 -0.00000 0.00001 -0.00000 0.00000 2.58553 R35 2.04115 0.00000 -0.00001 0.00000 -0.00000 2.04115 R36 2.78767 -0.00000 0.00002 -0.00000 0.00002 2.78769 R37 2.64824 -0.00000 0.00001 -0.00000 0.00000 2.64824 R38 2.64703 0.00000 -0.00002 -0.00000 -0.00002 2.64701 R39 2.61855 -0.00001 0.00001 -0.00001 -0.00000 2.61855 R40 2.04940 0.00001 -0.00001 0.00001 -0.00000 2.04940 R41 2.64602 0.00001 -0.00001 0.00000 -0.00001 2.64602 R42 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04857 R43 2.64380 -0.00000 -0.00001 -0.00000 -0.00002 2.64378 R44 2.71737 0.00000 0.00001 0.00000 0.00002 2.71739 R45 2.62078 -0.00001 0.00002 -0.00000 0.00002 2.62080 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.04732 0.00000 -0.00001 0.00000 -0.00000 2.04732 A1 1.55363 0.00001 -0.00002 0.00000 -0.00002 1.55361 A2 1.87033 0.00000 0.00002 -0.00000 0.00002 1.87035 A3 1.79466 0.00004 -0.00005 0.00003 -0.00002 1.79465 A4 1.79492 0.00002 -0.00003 0.00003 -0.00000 1.79491 A5 1.91220 -0.00001 0.00002 -0.00002 0.00000 1.91220 A6 2.09730 0.00001 -0.00002 0.00004 0.00002 2.09733 A7 2.27366 -0.00000 -0.00000 -0.00002 -0.00002 2.27363 A8 1.94942 0.00001 0.00002 0.00000 0.00003 1.94945 A9 1.99870 -0.00003 0.00004 -0.00003 0.00001 1.99871 A10 2.15953 0.00002 -0.00004 0.00001 -0.00003 2.15950 A11 2.12495 0.00002 -0.00000 0.00002 0.00002 2.12497 A12 1.92427 -0.00002 0.00002 -0.00001 0.00001 1.92428 A13 2.21699 0.00000 -0.00001 -0.00002 -0.00002 2.21696 A14 2.14192 0.00002 -0.00001 0.00002 0.00001 2.14193 A15 1.92410 -0.00002 -0.00002 0.00001 -0.00001 1.92409 A16 1.88825 0.00001 0.00000 -0.00001 -0.00001 1.88824 A17 1.90408 0.00000 -0.00001 0.00000 -0.00001 1.90407 A18 1.96315 0.00001 0.00000 -0.00000 -0.00000 1.96315 A19 1.87323 0.00000 0.00002 0.00001 0.00003 1.87327 A20 1.91045 -0.00000 0.00000 -0.00000 0.00000 1.91045 A21 1.97949 -0.00001 -0.00003 -0.00000 -0.00003 1.97946 A22 2.00568 -0.00001 0.00000 0.00001 0.00001 2.00568 A23 2.00184 0.00000 -0.00002 0.00001 -0.00000 2.00184 A24 2.11740 0.00001 -0.00002 0.00004 0.00002 2.11741 A25 2.10865 0.00000 0.00006 -0.00004 0.00001 2.10867 A26 2.03208 -0.00001 0.00007 -0.00002 0.00005 2.03214 A27 2.14738 0.00000 0.00001 0.00002 0.00003 2.14741 A28 1.94757 0.00000 0.00002 -0.00002 0.00000 1.94757 A29 2.07686 -0.00000 -0.00004 -0.00003 -0.00007 2.07679 A30 2.10604 0.00001 -0.00008 0.00005 -0.00003 2.10601 A31 2.10009 -0.00000 -0.00002 0.00000 -0.00001 2.10007 A32 2.08545 0.00000 -0.00001 0.00000 -0.00001 2.08544 A33 2.09755 0.00000 0.00003 -0.00000 0.00003 2.09758 A34 2.10966 0.00000 -0.00001 0.00000 -0.00001 2.10965 A35 2.07430 -0.00000 0.00002 -0.00001 0.00001 2.07431 A36 2.08169 0.00000 -0.00001 0.00001 0.00000 2.08169 A37 2.01780 -0.00001 0.00006 -0.00006 -0.00000 2.01780 A38 2.06514 0.00001 -0.00001 0.00003 0.00002 2.06516 A39 2.18081 0.00000 -0.00005 0.00001 -0.00003 2.18078 A40 2.15293 0.00003 -0.00009 0.00010 0.00001 2.15294 A41 2.06047 0.00002 -0.00003 0.00005 0.00002 2.06050 A42 2.12892 0.00001 -0.00001 0.00002 0.00001 2.12892 A43 2.08532 -0.00002 0.00004 -0.00008 -0.00004 2.08529 A44 2.18397 -0.00001 0.00002 -0.00002 0.00000 2.18397 A45 2.03209 0.00000 0.00002 0.00001 0.00003 2.03212 A46 2.12891 -0.00001 -0.00009 -0.00001 -0.00010 2.12881 A47 1.93488 0.00001 -0.00005 0.00003 -0.00002 1.93486 A48 1.94935 0.00000 0.00005 -0.00000 0.00005 1.94940 A49 1.99291 -0.00001 0.00000 -0.00000 -0.00000 1.99291 A50 2.19244 0.00000 -0.00000 0.00000 -0.00000 2.19244 A51 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93211 -0.00001 0.00005 -0.00001 0.00003 1.93215 A53 2.10049 0.00000 -0.00009 -0.00000 -0.00010 2.10040 A54 2.25057 0.00001 0.00005 0.00002 0.00006 2.25064 A55 1.99665 0.00000 -0.00005 0.00000 -0.00004 1.99660 A56 2.07856 -0.00000 -0.00002 -0.00001 -0.00003 2.07853 A57 2.20796 -0.00000 0.00007 0.00001 0.00007 2.20803 A58 2.11639 -0.00000 0.00004 0.00001 0.00005 2.11644 A59 2.08749 -0.00000 0.00000 -0.00001 -0.00000 2.08749 A60 2.07930 0.00000 -0.00004 -0.00000 -0.00004 2.07926 A61 2.10653 -0.00000 0.00002 0.00000 0.00002 2.10655 A62 2.10106 -0.00000 0.00004 -0.00001 0.00004 2.10110 A63 2.07558 0.00000 -0.00007 0.00001 -0.00006 2.07552 A64 2.08706 0.00000 0.00001 0.00001 0.00002 2.08707 A65 2.10227 0.00000 -0.00001 0.00000 -0.00000 2.10226 A66 2.09386 -0.00000 -0.00000 -0.00001 -0.00001 2.09384 A67 2.10011 -0.00000 -0.00002 -0.00001 -0.00003 2.10008 A68 2.09087 0.00001 0.00001 0.00001 0.00001 2.09089 A69 2.09220 -0.00000 0.00002 0.00000 0.00002 2.09222 A70 2.08727 0.00000 0.00000 0.00001 0.00002 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00001 -0.00001 2.09337 A72 2.10254 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10609 -0.00000 0.00003 -0.00001 0.00002 2.10612 A74 2.07837 0.00000 -0.00001 -0.00000 -0.00002 2.07835 A75 2.09872 0.00000 -0.00001 0.00001 -0.00001 2.09872 A76 3.14182 -0.00001 0.00007 -0.00003 0.00004 3.14186 A77 3.14164 -0.00000 0.00001 -0.00000 0.00001 3.14164 D1 0.00854 0.00001 -0.00021 0.00028 0.00007 0.00861 D2 3.13761 0.00000 -0.00007 0.00016 0.00008 3.13770 D3 -0.00939 -0.00001 0.00029 -0.00029 0.00001 -0.00938 D4 3.12958 -0.00000 0.00052 -0.00011 0.00041 3.12999 D5 -0.89754 -0.00000 0.00008 -0.00015 -0.00007 -0.89761 D6 1.64479 0.00000 -0.00000 -0.00007 -0.00007 1.64472 D7 2.86444 -0.00001 0.00005 -0.00009 -0.00004 2.86440 D8 -0.00681 0.00000 -0.00008 0.00010 0.00003 -0.00679 D9 3.13454 0.00000 -0.00002 0.00003 0.00002 3.13455 D10 0.00560 -0.00001 0.00008 -0.00014 -0.00006 0.00554 D11 -3.13135 0.00000 0.00004 0.00002 0.00006 -3.13129 D12 -0.00128 -0.00000 0.00001 -0.00006 -0.00005 -0.00133 D13 3.13386 -0.00000 -0.00001 -0.00004 -0.00005 3.13381 D14 0.00511 -0.00000 0.00005 -0.00003 0.00002 0.00513 D15 -3.13625 0.00000 -0.00001 0.00004 0.00003 -3.13622 D16 -0.00291 0.00000 -0.00006 0.00013 0.00007 -0.00283 D17 3.13428 -0.00000 -0.00002 -0.00001 -0.00004 3.13424 D18 -3.13718 0.00001 -0.00003 0.00011 0.00007 -3.13711 D19 0.00001 0.00000 -0.00000 -0.00004 -0.00004 -0.00003 D20 -0.82885 0.00000 -0.00018 0.00024 0.00005 -0.82880 D21 -2.98218 0.00000 -0.00018 0.00025 0.00007 -2.98211 D22 1.22401 0.00000 -0.00018 0.00026 0.00008 1.22409 D23 2.30477 0.00000 -0.00021 0.00026 0.00006 2.30482 D24 0.15144 0.00000 -0.00020 0.00028 0.00007 0.15151 D25 -1.92555 0.00000 -0.00020 0.00028 0.00008 -1.92547 D26 -0.00512 -0.00000 0.00007 -0.00019 -0.00013 -0.00525 D27 -3.13494 -0.00000 -0.00007 -0.00008 -0.00014 -3.13508 D28 -0.00243 -0.00000 0.00017 -0.00003 0.00014 -0.00229 D29 -3.13770 -0.00000 -0.00003 0.00004 0.00001 -3.13769 D30 1.20821 -0.00000 0.00003 -0.00003 -0.00000 1.20820 D31 -1.29142 -0.00000 0.00011 -0.00010 0.00001 -1.29141 D32 -2.59578 0.00000 0.00003 -0.00007 -0.00004 -2.59583 D33 -2.96589 -0.00000 0.00003 -0.00005 -0.00003 -2.96592 D34 0.81767 -0.00000 0.00010 -0.00012 -0.00002 0.81765 D35 -0.48670 -0.00000 0.00002 -0.00009 -0.00006 -0.48676 D36 -0.86362 -0.00000 0.00004 -0.00005 -0.00000 -0.86362 D37 2.91995 -0.00000 0.00012 -0.00011 0.00001 2.91995 D38 1.61558 0.00000 0.00004 -0.00009 -0.00004 1.61554 D39 -0.04037 0.00000 0.00009 0.00003 0.00011 -0.04025 D40 -2.56101 0.00001 -0.00011 0.00006 -0.00005 -2.56106 D41 2.45039 0.00000 -0.00000 0.00009 0.00009 2.45048 D42 -0.07025 0.00001 -0.00020 0.00012 -0.00008 -0.07033 D43 0.07456 0.00000 -0.00016 -0.00000 -0.00017 0.07440 D44 2.66976 0.00000 0.00006 -0.00003 0.00003 2.66979 D45 -2.39678 0.00000 -0.00016 0.00004 -0.00012 -2.39690 D46 0.19841 0.00000 0.00006 0.00002 0.00008 0.19849 D47 -2.87017 -0.00000 -0.00017 -0.00007 -0.00024 -2.87041 D48 0.28620 0.00000 -0.00015 -0.00003 -0.00018 0.28602 D49 -0.28076 -0.00000 -0.00000 -0.00008 -0.00008 -0.28084 D50 2.87561 -0.00000 0.00002 -0.00005 -0.00003 2.87559 D51 2.29924 0.00000 -0.00018 -0.00007 -0.00025 2.29900 D52 -0.82757 0.00000 -0.00016 -0.00003 -0.00019 -0.82776 D53 0.06183 -0.00000 0.00014 0.00014 0.00028 0.06211 D54 3.06672 -0.00001 0.00017 0.00007 0.00024 3.06695 D55 -2.48501 0.00000 -0.00007 0.00017 0.00010 -2.48491 D56 0.51987 0.00000 -0.00004 0.00010 0.00006 0.51994 D57 1.22882 0.00000 0.00010 0.00018 0.00028 1.22911 D58 -2.04947 -0.00000 0.00013 0.00011 0.00024 -2.04923 D59 -0.20651 -0.00000 0.00008 0.00001 0.00009 -0.20642 D60 -2.55856 -0.00000 0.00015 -0.00001 0.00015 -2.55841 D61 2.32163 0.00000 -0.00008 0.00000 -0.00008 2.32155 D62 -0.03042 -0.00000 -0.00001 -0.00002 -0.00002 -0.03044 D63 3.13388 -0.00000 0.00004 0.00002 0.00007 3.13395 D64 -0.21010 -0.00000 0.00003 0.00002 0.00004 -0.21006 D65 -0.02259 -0.00000 0.00002 -0.00001 0.00001 -0.02258 D66 2.91661 -0.00000 0.00000 -0.00002 -0.00001 2.91660 D67 -2.83376 -0.00000 -0.00000 -0.00001 -0.00001 -2.83377 D68 0.50782 -0.00000 0.00000 0.00005 0.00006 0.50788 D69 0.50610 -0.00000 0.00002 0.00000 0.00002 0.50611 D70 -2.43550 -0.00000 0.00002 0.00006 0.00008 -2.43542 D71 -0.27038 0.00000 -0.00007 0.00003 -0.00003 -0.27042 D72 2.65619 0.00000 -0.00007 -0.00003 -0.00009 2.65610 D73 2.74741 -0.00000 0.00011 -0.00016 -0.00005 2.74736 D74 -0.25193 -0.00000 0.00008 -0.00009 -0.00001 -0.25193 D75 -0.11679 0.00000 0.00065 0.00023 0.00088 -0.11591 D76 3.01159 0.00000 0.00080 0.00010 0.00089 3.01248 D77 1.20294 0.00000 0.00056 0.00022 0.00078 1.20372 D78 -1.95186 0.00000 0.00071 0.00008 0.00079 -1.95107 D79 -2.73391 0.00000 0.00044 0.00025 0.00069 -2.73322 D80 0.39447 0.00000 0.00059 0.00012 0.00071 0.39518 D81 0.00881 0.00000 -0.00033 0.00025 -0.00008 0.00872 D82 -3.13965 0.00000 -0.00011 0.00017 0.00006 -3.13960 D83 -3.12988 0.00000 -0.00058 0.00005 -0.00053 -3.13041 D84 0.00485 -0.00000 -0.00036 -0.00003 -0.00039 0.00446 D85 -3.03914 -0.00000 -0.00436 -0.00005 -0.00441 -3.04355 D86 0.10360 -0.00000 -0.00431 -0.00005 -0.00436 0.09924 D87 0.10961 -0.00000 -0.00459 0.00003 -0.00456 0.10505 D88 -3.03084 -0.00000 -0.00453 0.00003 -0.00450 -3.03534 D89 -3.13437 -0.00000 -0.00019 -0.00001 -0.00020 -3.13457 D90 0.01439 -0.00000 -0.00052 -0.00001 -0.00052 0.01386 D91 0.00608 -0.00000 -0.00024 -0.00001 -0.00026 0.00583 D92 -3.12835 -0.00000 -0.00057 -0.00001 -0.00058 -3.12893 D93 3.13571 0.00000 0.00014 0.00001 0.00015 3.13586 D94 -0.00463 0.00000 0.00012 0.00000 0.00012 -0.00451 D95 -0.00476 0.00000 0.00020 0.00001 0.00021 -0.00455 D96 3.13808 0.00000 0.00017 0.00000 0.00018 3.13826 D97 -0.00311 0.00000 0.00013 0.00001 0.00013 -0.00298 D98 -3.14124 0.00000 -0.00004 0.00001 -0.00003 -3.14127 D99 3.13142 0.00000 0.00045 0.00000 0.00045 3.13188 D100 -0.00670 0.00000 0.00028 0.00001 0.00029 -0.00641 D101 -0.00124 0.00000 0.00003 0.00000 0.00004 -0.00120 D102 -3.14090 0.00000 -0.00005 0.00001 -0.00005 -3.14094 D103 3.13691 0.00000 0.00020 0.00000 0.00020 3.13711 D104 -0.00276 0.00000 0.00012 0.00000 0.00012 -0.00264 D105 0.00253 -0.00000 -0.00008 -0.00001 -0.00009 0.00245 D106 -3.14031 -0.00000 -0.00006 -0.00000 -0.00007 -3.14038 D107 -3.14099 -0.00000 0.00001 -0.00001 -0.00000 -3.14099 D108 -0.00066 -0.00000 0.00003 -0.00001 0.00002 -0.00064 D109 0.00050 0.00000 -0.00004 0.00000 -0.00004 0.00047 D110 3.14083 0.00000 -0.00001 0.00001 -0.00001 3.14082 D111 -3.13983 -0.00000 -0.00006 -0.00000 -0.00006 -3.13988 D112 0.00050 0.00000 -0.00003 0.00000 -0.00003 0.00047 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.014528 0.000006 NO RMS Displacement 0.002504 0.000004 NO Predicted change in Energy=-2.485428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637203 5.304105 7.293617 2 9 0 -1.110356 7.927818 3.837128 3 9 0 3.892724 9.619652 3.886216 4 8 0 3.111699 5.624386 4.903417 5 1 0 3.254622 5.387105 3.965573 6 7 0 5.258907 7.455253 0.952105 7 7 0 4.349813 6.051422 2.458722 8 7 0 4.951726 7.086157 3.083640 9 7 0 2.053206 7.542588 8.479425 10 7 0 -0.386892 9.410665 15.449333 11 6 0 4.557280 6.318723 1.181979 12 6 0 5.485235 7.912290 2.172031 13 6 0 4.938809 7.170684 4.536042 14 6 0 3.538146 6.926242 5.063413 15 6 0 2.419618 8.006169 4.926219 16 6 0 1.063457 7.512230 4.592169 17 6 0 0.118877 8.364664 4.151149 18 6 0 0.349407 9.795550 4.253854 19 6 0 1.637657 10.182607 4.201898 20 6 0 2.661572 9.345226 4.365438 21 6 0 3.073463 7.577523 6.296337 22 6 0 2.292413 6.918558 7.363817 23 6 0 1.000994 5.525587 8.869714 24 6 0 1.320722 6.765985 9.350514 25 6 0 0.952627 7.318346 10.667922 26 6 0 0.310707 6.530816 11.633132 27 6 0 -0.037209 7.064059 12.863865 28 6 0 0.259625 8.403077 13.145844 29 6 0 0.904618 9.199344 12.193360 30 6 0 1.246787 8.655381 10.964366 31 6 0 -0.098583 8.961052 14.421828 32 1 0 4.189483 5.671970 0.398659 33 1 0 6.013336 8.815690 2.440686 34 1 0 0.832651 6.461683 4.718461 35 1 0 -0.481581 10.432521 4.551775 36 1 0 3.701267 8.370773 6.689929 37 1 0 0.433074 4.738958 9.344432 38 1 0 0.083894 5.490036 11.429513 39 1 0 -0.533405 6.451154 13.607716 40 1 0 1.132487 10.235113 12.418713 41 1 0 1.745862 9.262567 10.218718 42 1 0 5.326733 8.144831 4.822692 43 1 0 5.582325 6.387440 4.945637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136172 0.000000 3 F 5.943206 5.281621 0.000000 4 O 2.826620 4.926309 4.196051 0.000000 5 H 3.701190 5.052202 4.281112 0.977895 0.000000 6 N 7.613078 7.008151 3.893595 4.855454 4.168379 7 N 5.594011 5.935850 3.870263 2.773413 1.977717 8 N 5.646742 6.166440 2.860805 2.972215 2.558271 9 N 2.567101 5.630937 5.366152 4.193775 5.144353 10 N 9.352886 11.728833 12.331442 11.738501 12.701432 11 C 6.848973 6.462283 4.318642 4.052272 3.211422 12 C 6.916692 6.802544 2.896482 4.281197 3.816934 13 C 4.689237 6.136296 2.741169 2.421638 2.518546 14 C 3.349437 4.910753 2.960738 1.379234 1.911696 15 C 3.676670 3.694993 2.419705 2.480401 2.911969 16 C 3.535933 2.338431 3.597826 2.802879 3.116085 17 C 4.641922 1.341811 3.985863 4.126986 4.328185 18 C 5.574196 2.406863 3.566678 5.044879 5.287510 19 C 5.775682 3.573332 2.345613 4.841726 5.066286 20 C 5.094529 4.063939 1.349332 3.786382 4.022229 21 C 2.868073 4.865671 3.263458 2.399257 3.203624 22 C 1.743756 5.003496 4.685148 2.898220 3.849578 23 C 1.714029 5.962838 7.068148 4.494035 5.398945 24 C 2.543241 6.136564 6.679607 4.928237 5.885479 25 C 3.988953 7.161501 7.741557 6.384404 7.345090 26 C 4.700617 8.046659 9.076699 7.345491 8.292537 27 C 6.076903 9.131249 10.127863 8.680842 9.634725 28 C 6.763868 9.420983 10.020987 9.153855 10.116495 29 C 6.302146 8.689276 8.838217 8.413965 9.367612 30 C 4.985767 7.542081 7.617808 7.028509 7.980985 31 C 8.197414 10.683029 11.285539 10.584867 11.547741 32 H 7.361380 6.708220 5.275918 4.632140 3.698377 33 H 7.418404 7.313369 2.689407 4.966786 4.657358 34 H 2.935766 2.588740 4.475427 2.435023 2.754541 35 H 6.189313 2.679481 4.498696 6.012777 6.305479 36 H 3.745565 5.611274 3.075249 3.328943 4.064958 37 H 2.444414 6.548390 8.098301 5.261334 6.108465 38 H 4.421874 8.063084 9.405437 7.195525 8.110148 39 H 6.774592 9.898373 11.141703 9.472864 10.414041 40 H 7.129949 9.165018 8.988949 9.036358 9.973074 41 H 4.923153 7.117880 6.696051 6.584398 7.509819 42 H 5.271416 6.515715 2.260191 3.356417 3.554342 43 H 4.717056 6.956546 3.797936 2.586122 2.716505 6 7 8 9 10 6 N 0.000000 7 N 2.251019 0.000000 8 N 2.184956 1.350370 0.000000 9 N 8.181974 6.614141 6.142007 0.000000 10 N 15.680188 14.229437 13.668012 7.617309 0.000000 11 C 1.355294 1.320820 2.088267 7.811591 15.413057 12 C 1.322243 2.198682 1.340954 7.190182 14.594990 13 C 3.609438 2.432062 1.454917 4.900539 12.348300 14 C 4.488176 2.865054 2.437885 3.775456 11.377417 15 C 4.915144 3.692592 3.263907 3.602005 10.981122 16 C 5.554738 4.181591 4.192355 4.011394 11.116904 17 C 6.122158 5.110403 5.111809 4.811591 11.357767 18 C 6.362524 5.765782 5.467317 5.082738 11.226265 19 C 5.577908 5.240338 4.671355 5.043770 11.454234 20 C 4.687108 4.163517 3.462832 4.532605 11.495657 21 C 5.775112 4.322655 3.753763 2.409984 9.955491 22 C 7.085067 5.389321 5.041820 1.300468 8.874956 23 C 9.194670 7.252029 7.177905 2.308196 7.766044 24 C 9.301487 7.561930 7.249856 1.377839 6.863372 25 C 10.628259 8.974238 8.577182 2.459894 5.388320 26 C 11.807777 10.035637 9.743782 3.742439 4.831517 27 C 13.041928 11.337478 10.979197 4.880793 3.509057 28 C 13.212814 11.682231 11.180253 5.072755 2.596012 29 C 12.180620 10.795461 10.189782 4.225802 3.509132 30 C 10.852777 9.421007 8.848440 2.839639 4.832627 31 C 14.574071 13.090840 12.552902 6.477220 1.158033 32 H 2.151760 2.100845 3.128908 8.565143 16.169225 33 H 2.153097 3.226270 2.128777 7.332789 14.510059 34 H 5.896130 4.200615 4.475421 4.099142 11.195329 35 H 7.401009 6.849618 6.547854 5.495752 10.945772 36 H 6.015566 4.868585 4.027308 2.569882 9.722220 37 H 10.054754 8.029721 8.070012 3.351628 7.730912 38 H 11.849848 9.949287 9.792701 4.098070 5.634885 39 H 13.954339 12.178082 11.884699 5.846465 3.488800 40 H 12.499522 11.271907 10.566272 4.859568 3.488966 41 H 10.073628 8.792585 8.119339 2.465345 5.650655 42 H 3.932119 3.305312 2.070198 4.944732 12.131502 43 H 4.146458 2.795843 2.086359 5.126082 12.453878 11 12 13 14 15 11 C 0.000000 12 C 2.093026 0.000000 13 C 3.481543 2.537146 0.000000 14 C 4.058725 3.622642 1.516486 0.000000 15 C 4.629947 4.122180 2.682647 1.560823 0.000000 16 C 5.025998 5.056604 3.890779 2.586414 1.481465 17 C 5.718502 5.737538 4.980509 3.820036 2.454111 18 C 6.263460 5.852980 5.294540 4.365360 2.817753 19 C 5.707338 4.906990 4.481175 3.867554 2.423424 20 C 4.784124 3.851936 3.153339 2.665902 1.471765 21 C 5.472015 4.789427 2.596858 1.469761 1.577489 22 C 6.610941 6.175456 3.881145 2.616059 2.672258 23 C 8.507497 8.406172 6.082224 4.784026 4.870004 24 C 8.797745 8.377816 6.036014 4.829274 4.724406 25 C 10.196857 9.647666 7.315149 6.184592 5.965930 26 C 11.282950 10.871828 8.496908 7.330343 7.183791 27 C 12.575028 12.063673 9.701792 8.581912 8.362404 28 C 12.882098 12.164393 9.876348 8.846210 8.507958 29 C 11.953679 11.093494 8.889583 7.933386 7.518659 30 C 10.588410 9.788860 7.560337 6.562126 6.185162 31 C 14.281196 13.503201 11.238750 10.244324 9.870143 32 H 1.080349 3.137333 4.463807 4.874153 5.392560 33 H 3.152664 1.080370 2.872486 4.071275 4.443873 34 H 5.138093 5.498645 4.170910 2.766679 2.224200 35 H 7.325911 6.900553 6.326172 5.358541 3.800572 36 H 5.939797 4.878950 2.758795 2.181475 2.210482 37 H 9.280645 9.329400 7.023927 5.723007 5.843085 38 H 11.212041 10.988301 8.597367 7.383886 7.353867 39 H 13.428758 13.005146 10.618762 9.476727 9.300904 40 H 12.382710 11.372617 9.274444 8.416428 7.922270 41 H 9.911253 8.975262 6.845706 5.936991 5.481152 42 H 4.145060 2.665559 1.087021 2.177601 2.912260 43 H 3.901354 3.166620 1.093322 2.117274 3.552939 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416169 1.452972 0.000000 19 C 2.759153 2.369426 1.346142 0.000000 20 C 2.442387 2.733628 2.358251 1.332799 0.000000 21 C 2.636015 3.735103 4.063479 3.637949 2.650056 22 C 3.089468 4.139651 4.660925 4.591345 3.874955 23 C 4.716783 5.577037 6.321655 6.624325 6.134792 24 C 4.823371 5.570781 6.008133 6.187245 5.770732 25 C 6.079856 6.652687 6.902223 7.105120 6.837400 26 C 7.148774 7.705833 8.069308 8.385679 8.140445 27 C 8.356631 8.810639 9.041173 9.357361 9.203826 28 C 8.637425 8.995878 9.000808 9.222791 9.151641 29 C 7.787791 8.123499 7.981196 8.085025 8.023998 30 C 6.476519 6.912063 6.865585 6.943787 6.784052 31 C 10.003579 10.290277 10.211992 10.438088 10.435374 32 H 5.544739 6.156429 6.827344 6.428241 5.618065 33 H 5.552405 6.154166 6.027254 4.910896 3.901205 34 H 1.082992 2.110131 3.400596 3.841893 3.432842 35 H 3.304069 2.190225 1.088591 2.162415 3.331117 36 H 3.477892 4.390781 4.381714 3.705607 2.726496 37 H 5.538269 6.341502 7.175662 7.584853 7.139629 38 H 7.197088 7.825553 8.372457 8.756302 8.450330 39 H 9.217154 9.670245 9.972917 10.349235 10.198198 40 H 8.286956 8.536896 8.214095 8.232497 8.245316 41 H 5.931897 6.345762 6.149290 6.087718 5.925052 42 H 4.316115 5.255574 5.274677 4.259952 2.958566 43 H 4.670146 5.864289 6.283089 5.524205 4.197133 21 22 23 24 25 21 C 0.000000 22 C 1.477765 0.000000 23 C 3.889453 2.424017 0.000000 24 C 3.613681 2.216851 1.368204 0.000000 25 C 4.865786 3.587753 2.539661 1.475182 0.000000 26 C 6.099984 4.722770 3.020507 2.507146 1.401391 27 C 7.285078 5.974851 4.404317 3.778421 2.422107 28 C 7.450837 6.306177 5.207194 4.267380 2.792309 29 C 6.489151 5.518374 4.955038 3.765123 2.422275 30 C 5.127282 4.132051 3.774068 2.485921 1.400739 31 C 8.831740 7.726847 6.620986 5.705346 4.230288 32 H 6.297558 7.325727 9.052440 9.463739 10.892454 33 H 5.004194 6.456129 8.790948 8.600444 9.774469 34 H 2.959059 3.055740 4.258817 4.667626 6.012018 35 H 4.881890 5.286829 6.702286 6.302355 7.011583 36 H 1.085495 2.132586 4.487541 3.914211 4.948439 37 H 4.931531 3.482906 1.080128 2.212870 2.945303 38 H 6.296398 4.842325 2.719358 2.734964 2.162738 39 H 8.230095 6.869497 5.065542 4.654103 3.406274 40 H 6.950803 6.156049 5.898501 4.635097 3.406632 41 H 4.470679 3.734107 4.042234 2.677208 2.147323 42 H 2.751489 4.143447 6.476947 6.200847 7.347284 43 H 3.087892 4.117427 6.093420 6.140643 7.419248 26 27 28 29 30 26 C 0.000000 27 C 1.385676 0.000000 28 C 2.407544 1.400211 0.000000 29 C 2.790632 2.428179 1.399029 0.000000 30 C 2.416044 2.790887 2.407695 1.386868 0.000000 31 C 3.721611 2.455524 1.437979 2.455455 3.722566 32 H 11.916204 13.235717 13.615927 12.741573 11.366370 33 H 11.056297 12.178669 12.160422 11.016390 9.767232 34 H 6.934687 8.213838 8.667074 7.960785 6.632884 35 H 8.123832 8.979691 8.861493 7.863594 6.875086 36 H 6.270295 7.334930 7.316063 6.228606 4.937235 37 H 2.909274 4.244251 5.282669 5.313548 4.315633 38 H 1.084495 2.132975 3.385629 3.875050 3.404129 39 H 2.148919 1.084056 2.156901 3.408938 3.874919 40 H 3.874825 3.409095 2.155682 1.084217 2.150289 41 H 3.394510 3.874220 3.393478 2.147301 1.083393 42 H 8.610903 9.726274 9.747673 8.659899 7.390993 43 H 8.516637 9.733207 9.981850 9.072885 7.756646 31 32 33 34 35 31 C 0.000000 32 H 15.028467 0.000000 33 H 13.450816 4.168848 0.000000 34 H 10.063269 5.527445 6.129365 0.000000 35 H 9.986483 7.856848 7.018176 4.185994 0.000000 36 H 8.635366 6.863088 4.857951 3.969921 5.130177 37 H 6.624854 9.747204 9.768357 4.952480 7.498188 38 H 4.586415 11.771521 11.270194 6.822240 8.488298 39 H 2.674217 14.049626 13.158777 8.993613 9.892626 40 H 2.674178 13.215491 11.198146 8.580359 8.033237 41 H 4.599893 10.737655 8.883064 6.239530 6.200366 42 H 11.056386 5.194271 2.568157 4.800065 6.248474 43 H 11.344355 4.809045 3.515245 4.755684 7.299915 36 37 38 39 40 36 H 0.000000 37 H 5.560356 0.000000 38 H 6.621759 2.243570 0.000000 39 H 8.335056 4.694815 2.459548 0.000000 40 H 6.549302 6.336253 4.959215 4.302007 0.000000 41 H 4.131738 4.790702 4.296528 4.958266 2.482348 42 H 2.485913 7.482914 8.842249 10.695157 8.925274 43 H 3.242614 6.970056 8.548610 10.603671 9.510653 41 42 43 41 H 0.000000 42 H 6.571839 0.000000 43 H 7.126724 1.780131 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277050 0.0637716 0.0618903 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3406489858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.004089 -0.002854 0.001936 Rot= 1.000000 0.000058 -0.000018 -0.000154 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2467 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3102 507. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371228 A.U. after 7 cycles NFock= 7 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 0.000014038 0.000020737 -0.000001403 2 9 -0.000002862 0.000005121 -0.000004038 3 9 0.000004127 0.000000586 -0.000001708 4 8 -0.000000960 0.000019943 0.000018878 5 1 -0.000000373 -0.000004030 -0.000030933 6 7 -0.000029625 -0.000032613 0.000049000 7 7 -0.000002761 0.000015205 -0.000008949 8 7 0.000004318 -0.000000976 0.000020292 9 7 0.000000623 -0.000002740 -0.000008220 10 7 -0.000002643 -0.000013043 -0.000006033 11 6 0.000001540 -0.000007834 -0.000062073 12 6 0.000020144 0.000033639 0.000009330 13 6 0.000006772 0.000008552 0.000006213 14 6 0.000007447 -0.000037322 -0.000007570 15 6 -0.000011642 0.000027389 0.000052157 16 6 0.000010251 -0.000020005 -0.000003818 17 6 0.000009648 0.000007461 0.000002424 18 6 0.000001351 0.000021307 -0.000000384 19 6 -0.000014780 -0.000055632 0.000019915 20 6 0.000011037 0.000031475 -0.000029389 21 6 -0.000005804 0.000014540 -0.000032343 22 6 -0.000006084 -0.000007267 -0.000002906 23 6 -0.000012584 -0.000007265 0.000021031 24 6 -0.000001207 -0.000006150 -0.000008227 25 6 -0.000002219 -0.000012748 0.000000735 26 6 -0.000008230 0.000001566 0.000020331 27 6 0.000005637 -0.000021046 -0.000027053 28 6 -0.000006119 0.000006248 0.000013703 29 6 0.000002284 -0.000015519 -0.000013013 30 6 0.000004168 0.000022403 0.000010923 31 6 0.000009704 0.000009982 0.000000173 32 1 -0.000001846 -0.000001909 -0.000002069 33 1 0.000003023 0.000002582 -0.000002963 34 1 -0.000003515 0.000002862 0.000004614 35 1 -0.000001546 0.000004265 -0.000003150 36 1 0.000005199 -0.000005042 0.000003717 37 1 -0.000001577 -0.000004737 -0.000002107 38 1 -0.000001863 -0.000004583 -0.000003682 39 1 -0.000002114 -0.000004401 0.000002443 40 1 0.000000666 0.000002553 0.000002120 41 1 -0.000001046 -0.000002125 0.000002565 42 1 -0.000000576 0.000004017 -0.000001338 43 1 -0.000000000 0.000004552 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062073 RMS 0.000015577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047147 RMS 0.000008408 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.02D-08 DEPred=-2.49D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.27D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00012 0.00138 0.00259 0.00932 0.01151 Eigenvalues --- 0.01334 0.01454 0.01544 0.01710 0.01787 Eigenvalues --- 0.01799 0.01864 0.01875 0.02046 0.02075 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02341 0.02383 Eigenvalues --- 0.02423 0.02483 0.02518 0.02558 0.02588 Eigenvalues --- 0.02995 0.03293 0.04594 0.04935 0.05633 Eigenvalues --- 0.05850 0.05913 0.06441 0.06896 0.07028 Eigenvalues --- 0.08550 0.08991 0.09338 0.10806 0.12410 Eigenvalues --- 0.12927 0.15147 0.15824 0.15898 0.15982 Eigenvalues --- 0.15994 0.16000 0.16005 0.16072 0.16101 Eigenvalues --- 0.16533 0.17359 0.17785 0.20432 0.21155 Eigenvalues --- 0.22005 0.22423 0.22777 0.22911 0.23659 Eigenvalues --- 0.23800 0.24075 0.24257 0.24598 0.24837 Eigenvalues --- 0.24990 0.25148 0.26018 0.26806 0.27555 Eigenvalues --- 0.29866 0.30165 0.30715 0.31412 0.33250 Eigenvalues --- 0.33351 0.34404 0.34418 0.34942 0.34962 Eigenvalues --- 0.35099 0.35233 0.35273 0.35348 0.35391 Eigenvalues --- 0.35441 0.35494 0.35657 0.35862 0.35897 Eigenvalues --- 0.36000 0.36065 0.38917 0.40517 0.41922 Eigenvalues --- 0.42492 0.43820 0.45743 0.46073 0.46700 Eigenvalues --- 0.46836 0.47682 0.48228 0.49119 0.50345 Eigenvalues --- 0.50866 0.51709 0.52069 0.53336 0.54330 Eigenvalues --- 0.55336 0.56610 0.58409 0.61065 0.61698 Eigenvalues --- 0.64672 0.84635 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.15276218D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.78674 -0.21326 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00585007 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29522 -0.00001 -0.00001 -0.00001 -0.00001 3.29521 R2 3.23905 0.00001 -0.00003 0.00001 -0.00001 3.23903 R3 2.53566 0.00000 0.00003 -0.00001 0.00002 2.53568 R4 2.54987 0.00000 -0.00004 0.00000 -0.00003 2.54984 R5 1.84795 0.00003 0.00002 0.00002 0.00003 1.84799 R6 2.60637 -0.00001 0.00004 -0.00001 0.00003 2.60641 R7 2.56114 -0.00002 -0.00000 -0.00001 -0.00002 2.56112 R8 2.49868 0.00001 0.00002 -0.00001 0.00001 2.49869 R9 2.55183 0.00003 -0.00003 0.00002 -0.00001 2.55182 R10 2.49599 0.00001 0.00000 0.00000 0.00001 2.49599 R11 2.53403 -0.00000 -0.00002 0.00001 -0.00002 2.53402 R12 2.74940 -0.00000 -0.00000 0.00001 0.00001 2.74940 R13 2.45753 -0.00000 -0.00003 -0.00001 -0.00004 2.45749 R14 2.60374 0.00001 -0.00001 0.00002 0.00001 2.60375 R15 2.18836 -0.00001 -0.00001 -0.00000 -0.00001 2.18836 R16 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 R17 2.04160 0.00000 0.00001 0.00000 0.00001 2.04161 R18 2.86574 -0.00000 -0.00004 0.00001 -0.00004 2.86571 R19 2.05417 0.00000 0.00001 0.00000 0.00001 2.05418 R20 2.06608 -0.00000 0.00003 -0.00001 0.00002 2.06610 R21 2.94953 0.00001 -0.00012 -0.00000 -0.00012 2.94941 R22 2.77745 -0.00000 0.00002 0.00001 0.00003 2.77748 R23 2.79956 0.00000 0.00002 0.00002 0.00004 2.79960 R24 2.78123 0.00001 0.00005 0.00002 0.00007 2.78131 R25 2.98102 -0.00002 0.00010 -0.00007 0.00003 2.98106 R26 2.54473 0.00001 -0.00002 0.00001 -0.00002 2.54472 R27 2.04656 -0.00000 0.00001 -0.00000 0.00001 2.04657 R28 2.74572 -0.00000 -0.00000 0.00001 0.00001 2.74573 R29 2.54384 -0.00002 -0.00002 -0.00003 -0.00005 2.54379 R30 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R31 2.51863 -0.00002 -0.00000 -0.00003 -0.00003 2.51859 R32 2.79257 0.00001 -0.00001 0.00002 0.00002 2.79259 R33 2.05129 0.00000 0.00001 -0.00000 0.00001 2.05130 R34 2.58553 -0.00000 0.00001 0.00000 0.00001 2.58554 R35 2.04115 0.00000 -0.00001 0.00000 -0.00001 2.04114 R36 2.78769 0.00000 0.00004 0.00001 0.00004 2.78773 R37 2.64824 0.00000 0.00001 0.00001 0.00002 2.64826 R38 2.64701 0.00002 -0.00004 0.00002 -0.00002 2.64700 R39 2.61855 -0.00002 -0.00000 -0.00002 -0.00002 2.61853 R40 2.04940 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R41 2.64602 0.00002 -0.00002 0.00002 -0.00000 2.64601 R42 2.04857 0.00000 0.00001 0.00000 0.00001 2.04858 R43 2.64378 0.00000 -0.00004 0.00000 -0.00004 2.64374 R44 2.71739 -0.00001 0.00004 -0.00001 0.00003 2.71741 R45 2.62080 -0.00001 0.00004 -0.00001 0.00003 2.62083 R46 2.04887 0.00001 -0.00000 0.00001 0.00001 2.04888 R47 2.04732 -0.00000 -0.00001 -0.00001 -0.00001 2.04731 A1 1.55361 0.00001 -0.00004 0.00002 -0.00001 1.55360 A2 1.87035 -0.00000 0.00004 -0.00005 -0.00001 1.87034 A3 1.79465 0.00005 -0.00004 0.00006 0.00002 1.79466 A4 1.79491 0.00002 -0.00002 0.00002 0.00000 1.79492 A5 1.91220 -0.00001 0.00000 0.00000 0.00001 1.91221 A6 2.09733 0.00001 0.00004 0.00001 0.00006 2.09738 A7 2.27363 0.00000 -0.00005 -0.00001 -0.00006 2.27357 A8 1.94945 0.00000 0.00006 0.00002 0.00008 1.94952 A9 1.99871 -0.00004 0.00003 -0.00005 -0.00001 1.99870 A10 2.15950 0.00002 -0.00006 0.00004 -0.00002 2.15948 A11 2.12497 0.00002 0.00003 0.00001 0.00004 2.12501 A12 1.92428 -0.00002 0.00002 -0.00004 -0.00001 1.92426 A13 2.21696 0.00001 -0.00005 0.00001 -0.00004 2.21693 A14 2.14193 0.00002 0.00002 0.00003 0.00005 2.14198 A15 1.92409 -0.00002 -0.00002 -0.00000 -0.00003 1.92407 A16 1.88824 0.00000 -0.00002 -0.00001 -0.00003 1.88821 A17 1.90407 0.00001 -0.00002 0.00002 -0.00000 1.90407 A18 1.96315 0.00001 -0.00001 0.00000 -0.00001 1.96314 A19 1.87327 0.00000 0.00007 -0.00001 0.00006 1.87333 A20 1.91045 -0.00000 0.00001 -0.00000 0.00001 1.91046 A21 1.97946 -0.00000 -0.00007 0.00000 -0.00007 1.97939 A22 2.00568 -0.00001 0.00002 0.00000 0.00002 2.00570 A23 2.00184 0.00000 -0.00001 0.00004 0.00003 2.00187 A24 2.11741 0.00001 0.00003 -0.00000 0.00003 2.11744 A25 2.10867 0.00000 0.00004 -0.00003 0.00001 2.10868 A26 2.03214 -0.00001 0.00013 -0.00003 0.00010 2.03223 A27 2.14741 0.00000 0.00007 -0.00005 0.00002 2.14743 A28 1.94757 0.00000 0.00001 -0.00001 0.00000 1.94758 A29 2.07679 -0.00001 -0.00015 -0.00003 -0.00017 2.07661 A30 2.10601 0.00001 -0.00008 0.00011 0.00003 2.10604 A31 2.10007 -0.00000 -0.00003 0.00001 -0.00003 2.10005 A32 2.08544 0.00000 -0.00003 -0.00000 -0.00003 2.08541 A33 2.09758 0.00000 0.00006 -0.00000 0.00005 2.09763 A34 2.10965 0.00001 -0.00003 0.00002 -0.00001 2.10964 A35 2.07431 -0.00001 0.00002 -0.00001 0.00001 2.07432 A36 2.08169 0.00000 0.00000 -0.00000 -0.00000 2.08168 A37 2.01780 -0.00002 0.00001 -0.00006 -0.00005 2.01775 A38 2.06516 0.00001 0.00004 0.00003 0.00007 2.06523 A39 2.18078 0.00001 -0.00007 0.00004 -0.00003 2.18074 A40 2.15294 0.00003 0.00001 0.00010 0.00011 2.15305 A41 2.06050 0.00001 0.00004 0.00002 0.00006 2.06056 A42 2.12892 0.00001 0.00001 0.00003 0.00005 2.12897 A43 2.08529 -0.00002 -0.00006 -0.00007 -0.00013 2.08515 A44 2.18397 -0.00001 0.00001 -0.00001 0.00000 2.18397 A45 2.03212 0.00000 0.00006 -0.00001 0.00005 2.03217 A46 2.12881 -0.00001 -0.00022 -0.00003 -0.00025 2.12855 A47 1.93486 0.00001 -0.00005 0.00005 -0.00000 1.93486 A48 1.94940 0.00000 0.00012 -0.00000 0.00012 1.94952 A49 1.99291 -0.00001 -0.00000 -0.00002 -0.00002 1.99289 A50 2.19244 -0.00000 -0.00001 0.00000 -0.00000 2.19243 A51 2.09777 0.00001 0.00001 0.00002 0.00002 2.09780 A52 1.93215 -0.00002 0.00008 -0.00002 0.00006 1.93221 A53 2.10040 0.00001 -0.00021 -0.00001 -0.00022 2.10017 A54 2.25064 0.00001 0.00014 0.00003 0.00017 2.25080 A55 1.99660 0.00001 -0.00010 0.00000 -0.00010 1.99650 A56 2.07853 -0.00000 -0.00006 -0.00001 -0.00007 2.07847 A57 2.20803 -0.00000 0.00016 0.00001 0.00017 2.20820 A58 2.11644 -0.00000 0.00011 0.00001 0.00011 2.11655 A59 2.08749 -0.00000 -0.00001 -0.00001 -0.00002 2.08747 A60 2.07926 0.00000 -0.00010 -0.00000 -0.00010 2.07916 A61 2.10655 -0.00000 0.00005 -0.00000 0.00005 2.10660 A62 2.10110 -0.00000 0.00008 0.00001 0.00009 2.10119 A63 2.07552 0.00000 -0.00013 -0.00001 -0.00014 2.07538 A64 2.08707 0.00000 0.00004 0.00000 0.00004 2.08711 A65 2.10226 0.00000 -0.00001 0.00000 -0.00000 2.10226 A66 2.09384 -0.00000 -0.00003 -0.00001 -0.00003 2.09381 A67 2.10008 -0.00000 -0.00007 -0.00000 -0.00007 2.10000 A68 2.09089 0.00000 0.00003 -0.00000 0.00003 2.09091 A69 2.09222 -0.00000 0.00004 0.00000 0.00004 2.09227 A70 2.08728 0.00000 0.00003 0.00000 0.00003 2.08731 A71 2.09337 -0.00000 -0.00002 -0.00000 -0.00003 2.09334 A72 2.10253 -0.00000 -0.00001 -0.00000 -0.00001 2.10253 A73 2.10612 -0.00000 0.00005 -0.00000 0.00005 2.10617 A74 2.07835 0.00000 -0.00004 0.00000 -0.00003 2.07832 A75 2.09872 0.00000 -0.00002 0.00000 -0.00001 2.09870 A76 3.14186 -0.00002 0.00009 -0.00008 0.00001 3.14188 A77 3.14164 -0.00000 0.00002 -0.00001 0.00001 3.14165 D1 0.00861 0.00000 0.00010 -0.00014 -0.00004 0.00857 D2 3.13770 0.00000 0.00015 -0.00010 0.00005 3.13775 D3 -0.00938 -0.00000 0.00008 0.00015 0.00024 -0.00915 D4 3.12999 0.00000 0.00094 0.00011 0.00105 3.13105 D5 -0.89761 -0.00000 -0.00012 -0.00010 -0.00022 -0.89783 D6 1.64472 0.00000 -0.00015 -0.00010 -0.00024 1.64448 D7 2.86440 -0.00001 -0.00007 -0.00012 -0.00019 2.86421 D8 -0.00679 0.00000 0.00003 -0.00001 0.00003 -0.00676 D9 3.13455 0.00000 0.00003 -0.00000 0.00003 3.13458 D10 0.00554 -0.00000 -0.00010 0.00004 -0.00006 0.00548 D11 -3.13129 -0.00000 0.00013 -0.00003 0.00010 -3.13119 D12 -0.00133 0.00000 -0.00011 0.00006 -0.00005 -0.00138 D13 3.13381 -0.00000 -0.00011 0.00003 -0.00007 3.13373 D14 0.00513 -0.00000 0.00004 -0.00003 0.00001 0.00514 D15 -3.13622 -0.00000 0.00005 -0.00004 0.00001 -3.13621 D16 -0.00283 0.00000 0.00014 -0.00007 0.00007 -0.00276 D17 3.13424 -0.00000 -0.00008 0.00000 -0.00008 3.13416 D18 -3.13711 0.00000 0.00014 -0.00004 0.00010 -3.13701 D19 -0.00003 0.00000 -0.00008 0.00003 -0.00005 -0.00009 D20 -0.82880 0.00001 0.00007 0.00020 0.00026 -0.82854 D21 -2.98211 0.00000 0.00010 0.00020 0.00031 -2.98180 D22 1.22409 0.00000 0.00012 0.00020 0.00032 1.22441 D23 2.30482 0.00000 0.00006 0.00017 0.00023 2.30505 D24 0.15151 0.00000 0.00010 0.00017 0.00028 0.15179 D25 -1.92547 -0.00000 0.00012 0.00017 0.00029 -1.92518 D26 -0.00525 -0.00000 -0.00024 0.00008 -0.00017 -0.00542 D27 -3.13508 -0.00000 -0.00030 0.00004 -0.00025 -3.13534 D28 -0.00229 0.00000 0.00031 0.00005 0.00036 -0.00193 D29 -3.13769 -0.00000 0.00001 -0.00004 -0.00003 -3.13772 D30 1.20820 -0.00000 0.00000 -0.00011 -0.00011 1.20809 D31 -1.29141 -0.00000 0.00004 -0.00012 -0.00008 -1.29149 D32 -2.59583 0.00000 -0.00007 -0.00007 -0.00014 -2.59597 D33 -2.96592 -0.00000 -0.00005 -0.00013 -0.00017 -2.96609 D34 0.81765 -0.00000 -0.00001 -0.00013 -0.00014 0.81751 D35 -0.48676 0.00000 -0.00012 -0.00008 -0.00020 -0.48697 D36 -0.86362 -0.00000 0.00000 -0.00013 -0.00013 -0.86375 D37 2.91995 -0.00000 0.00004 -0.00014 -0.00010 2.91985 D38 1.61554 0.00000 -0.00007 -0.00009 -0.00016 1.61538 D39 -0.04025 0.00000 0.00025 0.00005 0.00030 -0.03995 D40 -2.56106 0.00001 -0.00013 0.00021 0.00008 -2.56098 D41 2.45048 0.00000 0.00018 0.00006 0.00024 2.45072 D42 -0.07033 0.00001 -0.00020 0.00021 0.00002 -0.07031 D43 0.07440 0.00000 -0.00037 -0.00001 -0.00038 0.07402 D44 2.66979 0.00000 0.00008 -0.00005 0.00003 2.66982 D45 -2.39690 -0.00000 -0.00027 -0.00004 -0.00031 -2.39721 D46 0.19849 -0.00000 0.00017 -0.00008 0.00010 0.19858 D47 -2.87041 0.00000 -0.00052 0.00009 -0.00043 -2.87084 D48 0.28602 0.00000 -0.00040 0.00012 -0.00028 0.28574 D49 -0.28084 -0.00000 -0.00017 -0.00006 -0.00023 -0.28107 D50 2.87559 -0.00000 -0.00005 -0.00003 -0.00008 2.87550 D51 2.29900 0.00000 -0.00054 0.00008 -0.00045 2.29854 D52 -0.82776 0.00001 -0.00041 0.00011 -0.00030 -0.82806 D53 0.06211 -0.00000 0.00059 -0.00001 0.00058 0.06269 D54 3.06695 -0.00001 0.00051 -0.00010 0.00041 3.06736 D55 -2.48491 0.00000 0.00019 0.00015 0.00034 -2.48457 D56 0.51994 0.00000 0.00011 0.00005 0.00017 0.52010 D57 1.22911 0.00000 0.00059 0.00004 0.00064 1.22974 D58 -2.04923 -0.00000 0.00051 -0.00005 0.00046 -2.04877 D59 -0.20642 -0.00000 0.00020 -0.00002 0.00018 -0.20624 D60 -2.55841 -0.00000 0.00033 -0.00005 0.00028 -2.55813 D61 2.32155 0.00000 -0.00017 0.00010 -0.00007 2.32148 D62 -0.03044 0.00000 -0.00005 0.00007 0.00002 -0.03042 D63 3.13395 -0.00000 0.00014 -0.00006 0.00009 3.13403 D64 -0.21006 -0.00000 0.00010 0.00001 0.00010 -0.20995 D65 -0.02258 -0.00000 0.00002 -0.00009 -0.00006 -0.02265 D66 2.91660 -0.00000 -0.00003 -0.00002 -0.00005 2.91655 D67 -2.83377 0.00000 -0.00002 0.00009 0.00008 -2.83370 D68 0.50788 -0.00000 0.00011 0.00004 0.00016 0.50804 D69 0.50611 -0.00000 0.00004 0.00003 0.00006 0.50618 D70 -2.43542 -0.00000 0.00016 -0.00002 0.00014 -2.43528 D71 -0.27042 0.00000 -0.00008 -0.00003 -0.00011 -0.27052 D72 2.65610 0.00000 -0.00020 0.00002 -0.00018 2.65592 D73 2.74736 -0.00001 -0.00007 -0.00011 -0.00018 2.74717 D74 -0.25193 -0.00000 0.00001 -0.00001 -0.00001 -0.25194 D75 -0.11591 0.00000 0.00190 0.00019 0.00209 -0.11382 D76 3.01248 0.00000 0.00196 0.00023 0.00219 3.01467 D77 1.20372 0.00000 0.00168 0.00018 0.00186 1.20558 D78 -1.95107 0.00000 0.00174 0.00022 0.00196 -1.94911 D79 -2.73322 0.00000 0.00149 0.00023 0.00172 -2.73150 D80 0.39518 0.00000 0.00155 0.00027 0.00182 0.39699 D81 0.00872 0.00000 -0.00024 -0.00015 -0.00039 0.00834 D82 -3.13960 0.00000 0.00009 -0.00005 0.00003 -3.13956 D83 -3.13041 -0.00000 -0.00119 -0.00010 -0.00129 -3.13170 D84 0.00446 0.00000 -0.00086 -0.00001 -0.00087 0.00359 D85 -3.04355 -0.00000 -0.00979 -0.00060 -0.01039 -3.05394 D86 0.09924 -0.00000 -0.00967 -0.00061 -0.01028 0.08897 D87 0.10505 -0.00000 -0.01013 -0.00070 -0.01083 0.09422 D88 -3.03534 -0.00000 -0.01001 -0.00071 -0.01071 -3.04605 D89 -3.13457 -0.00000 -0.00044 -0.00005 -0.00049 -3.13506 D90 0.01386 -0.00000 -0.00116 -0.00009 -0.00126 0.01260 D91 0.00583 -0.00000 -0.00056 -0.00004 -0.00061 0.00522 D92 -3.12893 -0.00000 -0.00128 -0.00009 -0.00137 -3.13030 D93 3.13586 0.00000 0.00034 0.00004 0.00038 3.13624 D94 -0.00451 0.00000 0.00027 0.00004 0.00031 -0.00420 D95 -0.00455 0.00000 0.00046 0.00003 0.00049 -0.00406 D96 3.13826 0.00000 0.00039 0.00003 0.00042 3.13868 D97 -0.00298 0.00000 0.00030 0.00002 0.00032 -0.00266 D98 -3.14127 0.00000 -0.00007 0.00000 -0.00007 -3.14134 D99 3.13188 0.00000 0.00101 0.00006 0.00107 3.13295 D100 -0.00641 0.00000 0.00063 0.00005 0.00068 -0.00573 D101 -0.00120 0.00000 0.00008 0.00001 0.00009 -0.00110 D102 -3.14094 0.00000 -0.00011 0.00000 -0.00010 -3.14104 D103 3.13711 0.00000 0.00045 0.00003 0.00048 3.13759 D104 -0.00264 0.00000 0.00026 0.00002 0.00029 -0.00235 D105 0.00245 -0.00000 -0.00019 -0.00002 -0.00021 0.00224 D106 -3.14038 -0.00000 -0.00015 -0.00002 -0.00016 -3.14054 D107 -3.14099 -0.00000 -0.00000 -0.00001 -0.00001 -3.14101 D108 -0.00064 -0.00000 0.00004 -0.00001 0.00003 -0.00060 D109 0.00047 -0.00000 -0.00008 -0.00000 -0.00009 0.00038 D110 3.14082 0.00000 -0.00002 0.00000 -0.00002 3.14081 D111 -3.13988 -0.00000 -0.00013 -0.00000 -0.00013 -3.14002 D112 0.00047 0.00000 -0.00006 -0.00000 -0.00006 0.00041 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.033898 0.000006 NO RMS Displacement 0.005850 0.000004 NO Predicted change in Energy=-5.742269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.643570 5.301860 7.295665 2 9 0 -1.111358 7.923761 3.841715 3 9 0 3.890145 9.620192 3.884931 4 8 0 3.114229 5.624309 4.903561 5 1 0 3.256505 5.387244 3.965546 6 7 0 5.256520 7.456903 0.950587 7 7 0 4.349723 6.052460 2.457993 8 7 0 4.951315 7.087702 3.082374 9 7 0 2.054129 7.542451 8.479302 10 7 0 -0.390164 9.413078 15.446977 11 6 0 4.555963 6.319847 1.181067 12 6 0 5.483500 7.914172 2.170312 13 6 0 4.939446 7.172418 4.534777 14 6 0 3.539448 6.926626 5.063232 15 6 0 2.419765 8.005367 4.926860 16 6 0 1.063712 7.510136 4.594199 17 6 0 0.117830 8.361734 4.154384 18 6 0 0.347143 9.792827 4.257004 19 6 0 1.634959 10.181024 4.203523 20 6 0 2.659895 9.344675 4.365791 21 6 0 3.075074 7.577461 6.296529 22 6 0 2.295165 6.917828 7.364443 23 6 0 1.006329 5.523559 8.871306 24 6 0 1.322850 6.765258 9.350884 25 6 0 0.953101 7.318330 10.667557 26 6 0 0.301324 6.534171 11.628911 27 6 0 -0.047447 7.068005 12.859134 28 6 0 0.258089 8.404351 13.144465 29 6 0 0.912499 9.197345 12.195711 30 6 0 1.255568 8.652782 10.967217 31 6 0 -0.101092 8.962954 14.419916 32 1 0 4.188056 5.672785 0.398047 33 1 0 6.011058 8.818048 2.438451 34 1 0 0.834076 6.459349 4.720687 35 1 0 -0.484013 10.429029 4.556095 36 1 0 3.702330 8.371395 6.689633 37 1 0 0.440849 4.735667 9.346830 38 1 0 0.066708 5.495676 11.422501 39 1 0 -0.551343 6.457682 13.599934 40 1 0 1.146958 10.231101 12.423547 41 1 0 1.761889 9.257499 10.224463 42 1 0 5.326568 8.147028 4.820958 43 1 0 5.584129 6.389911 4.943977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137486 0.000000 3 F 5.943752 5.281551 0.000000 4 O 2.826477 4.926518 4.196038 0.000000 5 H 3.701155 5.052473 4.280870 0.977913 0.000000 6 N 7.612991 7.009026 3.893221 4.855287 4.168156 7 N 5.593722 5.936317 3.869893 2.773185 1.977461 8 N 5.646435 6.166977 2.860714 2.972057 2.558111 9 N 2.567061 5.627870 5.366209 4.193925 5.144377 10 N 9.353185 11.722640 12.330646 11.738789 12.701527 11 C 6.848842 6.462980 4.318156 4.052077 3.211178 12 C 6.916536 6.803369 2.896412 4.281070 3.816770 13 C 4.688740 6.136537 2.741337 2.421582 2.518563 14 C 3.349325 4.910843 2.960857 1.379252 1.911719 15 C 3.677318 3.695001 2.419771 2.480375 2.911842 16 C 3.537038 2.338429 3.597794 2.802975 3.116122 17 C 4.643097 1.341822 3.985810 4.127125 4.328340 18 C 5.575210 2.406885 3.566666 5.044932 5.287579 19 C 5.776474 3.573290 2.345613 4.841688 5.066199 20 C 5.095236 4.063989 1.349315 3.786388 4.022114 21 C 2.868072 4.865414 3.263877 2.399311 3.203662 22 C 1.743748 5.002591 4.685481 2.898276 3.849593 23 C 1.714021 5.961741 7.068432 4.494040 5.398922 24 C 2.543289 6.133387 6.679693 4.928437 5.885560 25 C 3.989054 7.156861 7.741370 6.384656 7.345183 26 C 4.700770 8.035363 9.075923 7.346470 8.293112 27 C 6.077088 9.120202 10.126925 8.681682 9.635195 28 C 6.764130 9.415280 10.020432 9.154161 10.116619 29 C 6.302358 8.689492 8.838226 8.413659 9.367329 30 C 4.985932 7.543646 7.618114 7.028101 7.980657 31 C 8.197707 10.677026 11.284849 10.585171 11.547857 32 H 7.361327 6.708914 5.275332 4.631966 3.698157 33 H 7.418292 7.314214 2.689612 4.966725 4.657253 34 H 2.936932 2.588786 4.475374 2.435124 2.754597 35 H 6.190292 2.679602 4.498660 6.012771 6.305539 36 H 3.745372 5.610937 3.075894 3.329024 4.065043 37 H 2.444257 6.548250 8.098677 5.261111 6.108248 38 H 4.422085 8.046848 9.404534 7.197258 8.111273 39 H 6.774760 9.883615 11.140447 9.474062 10.414749 40 H 7.130162 9.169060 8.989229 9.035645 9.972509 41 H 4.923305 7.125579 6.697065 6.583380 7.509115 42 H 5.271018 6.515801 2.260458 3.356394 3.554336 43 H 4.716174 6.956812 3.798141 2.586153 2.716708 6 7 8 9 10 6 N 0.000000 7 N 2.251003 0.000000 8 N 2.184943 1.350367 0.000000 9 N 8.181941 6.614074 6.142256 0.000000 10 N 15.679827 14.229335 13.668291 7.617238 0.000000 11 C 1.355285 1.320823 2.088270 7.811412 15.412606 12 C 1.322249 2.198677 1.340944 7.190418 14.595084 13 C 3.609416 2.432100 1.454920 4.901148 12.349146 14 C 4.488137 2.864957 2.437849 3.775573 11.377454 15 C 4.915153 3.692409 3.263890 3.601087 10.979536 16 C 5.555032 4.181634 4.192556 4.009487 11.113853 17 C 6.122840 5.110715 5.112234 4.808886 11.352798 18 C 6.363247 5.766058 5.467710 5.079939 11.220665 19 C 5.578363 5.240407 4.671599 5.041830 11.450158 20 C 4.687191 4.163399 3.462902 4.531658 11.493486 21 C 5.775147 4.322581 3.753789 2.409990 9.955303 22 C 7.085039 5.389186 5.041836 1.300447 8.874943 23 C 9.194548 7.251799 7.177826 2.308133 7.766466 24 C 9.301458 7.561877 7.250100 1.377844 6.863506 25 C 10.628175 8.974207 8.577523 2.459869 5.388430 26 C 11.808133 10.036300 9.745363 3.742859 4.831551 27 C 13.042117 11.337997 10.980576 4.881051 3.509095 28 C 13.212593 11.682188 11.180590 5.072709 2.596021 29 C 12.180003 10.794812 10.188991 4.225363 3.509159 30 C 10.852217 9.420316 8.847529 2.839059 4.832673 31 C 14.573778 13.090772 12.553216 6.477168 1.158028 32 H 2.151742 2.100873 3.128924 8.564810 16.168493 33 H 2.153087 3.226282 2.128801 7.333234 14.510391 34 H 5.896336 4.200608 4.475550 4.097417 11.192702 35 H 7.401820 6.849919 6.548215 5.492362 10.938568 36 H 6.015684 4.868609 4.027425 2.570336 9.722380 37 H 10.054487 8.029278 8.069683 3.351614 7.731788 38 H 11.850804 9.950710 9.795492 4.098970 5.634818 39 H 13.954773 12.178978 11.886768 5.846887 3.488826 40 H 12.498539 11.270803 10.564639 4.858896 3.488987 41 H 10.072704 8.791315 8.117259 2.464220 5.650680 42 H 3.932041 3.305306 2.070184 4.945488 12.132443 43 H 4.146440 2.796023 2.086368 5.127160 12.455710 11 12 13 14 15 11 C 0.000000 12 C 2.093036 0.000000 13 C 3.481567 2.537103 0.000000 14 C 4.058656 3.622646 1.516467 0.000000 15 C 4.629825 4.122298 2.682596 1.560759 0.000000 16 C 5.026139 5.056975 3.890874 2.586454 1.481485 17 C 5.718998 5.738228 4.980678 3.820079 2.454103 18 C 6.263956 5.853699 5.294615 4.365309 2.817709 19 C 5.707556 4.907528 4.481192 3.867465 2.423350 20 C 4.784049 3.852170 3.153349 2.665895 1.471804 21 C 5.471981 4.789525 2.596865 1.469779 1.577506 22 C 6.610819 6.175531 3.881243 2.616084 2.672093 23 C 8.507276 8.406153 6.082238 4.784007 4.869890 24 C 8.797575 8.378044 6.036591 4.829421 4.723673 25 C 10.196621 9.647938 7.315957 6.184746 5.964791 26 C 11.282967 10.873107 8.499781 7.331277 7.181205 27 C 12.574911 12.064755 9.704377 8.582652 8.359831 28 C 12.881761 12.164589 9.877220 8.846316 8.506531 29 C 11.953126 11.092755 8.888562 7.932798 7.518568 30 C 10.587914 9.788080 7.559016 6.561461 6.185501 31 C 14.280801 13.503348 11.239618 10.244398 9.868627 32 H 1.080354 3.137341 4.463857 4.874090 5.392396 33 H 3.152670 1.080375 2.872462 4.071340 4.444099 34 H 5.138172 5.498915 4.170982 2.766717 2.224205 35 H 7.326496 6.901281 6.326127 5.358382 3.800465 36 H 5.939852 4.879128 2.758878 2.181529 2.210502 37 H 9.280274 9.329182 7.023602 5.722835 5.843217 38 H 11.212477 10.990622 8.602080 7.385652 7.350428 39 H 13.428769 13.006804 10.622461 9.477857 9.297582 40 H 12.381946 11.371130 9.272066 8.415332 7.923021 41 H 9.910583 8.973532 6.842292 5.935570 5.483178 42 H 4.145025 2.665479 1.087027 2.177585 2.912179 43 H 3.901478 3.166499 1.093333 2.117311 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416164 1.452977 0.000000 19 C 2.759093 2.369370 1.346116 0.000000 20 C 2.442438 2.733672 2.358283 1.332781 0.000000 21 C 2.635913 3.734857 4.063141 3.637739 2.650125 22 C 3.088941 4.138856 4.660105 4.590832 3.874858 23 C 4.716293 5.576201 6.320835 6.623847 6.134726 24 C 4.821623 5.568161 6.005480 6.185483 5.769942 25 C 6.077392 6.648894 6.898225 7.102371 6.836042 26 C 7.142893 7.696896 8.060146 8.379410 8.137241 27 C 8.351006 8.801916 9.031998 9.350988 9.200533 28 C 8.634563 8.991275 8.995707 9.219152 9.149753 29 C 7.787973 8.123588 7.981059 8.084840 8.023886 30 C 6.477484 6.913309 6.866724 6.944568 6.784517 31 C 10.000607 10.285452 10.206584 10.434186 10.433320 32 H 5.544824 6.156887 6.827804 6.428388 5.617922 33 H 5.552848 6.154900 6.028040 4.911561 3.901573 34 H 1.082999 2.110160 3.400615 3.841841 3.432881 35 H 3.304064 2.190273 1.088590 2.162373 3.331096 36 H 3.477775 4.390469 4.381259 3.705337 2.726570 37 H 5.538333 6.341466 7.175651 7.584947 7.139878 38 H 7.188726 7.812965 8.359934 8.747888 8.446098 39 H 9.209741 9.658759 9.960964 10.340973 10.193928 40 H 8.289105 8.540064 8.217312 8.234649 8.246342 41 H 5.936379 6.352258 6.156188 6.092678 5.927736 42 H 4.316132 5.255604 5.274597 4.259853 2.958493 43 H 4.670270 5.864467 6.283136 5.524198 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477774 0.000000 23 C 3.889434 2.423988 0.000000 24 C 3.613731 2.216894 1.368209 0.000000 25 C 4.865779 3.587770 2.539794 1.475206 0.000000 26 C 6.100528 4.723164 3.020390 2.507254 1.401399 27 C 7.285429 5.975116 4.404377 3.778517 2.422142 28 C 7.450730 6.306193 5.207563 4.267505 2.792410 29 C 6.488537 5.518071 4.955520 3.765167 2.422313 30 C 5.126622 4.131683 3.774520 2.485922 1.400729 31 C 8.831593 7.726854 6.621397 5.705485 4.230403 32 H 6.297508 7.325561 9.052169 9.463413 10.891996 33 H 5.004381 6.456323 8.791052 8.600871 9.774982 34 H 2.958974 3.055230 4.258287 4.665962 6.009765 35 H 4.881358 5.285752 6.701179 6.299045 7.006548 36 H 1.085501 2.132683 4.487570 3.914570 4.948846 37 H 4.931458 3.482840 1.080123 2.212957 2.945653 38 H 6.297594 4.843178 2.718872 2.735202 2.162800 39 H 8.230707 6.869912 5.065457 4.654206 3.406304 40 H 6.949805 6.155541 5.899080 4.635113 3.406658 41 H 4.469413 3.733384 4.042798 2.677156 2.147288 42 H 2.751534 4.143628 6.477065 6.201555 7.348243 43 H 3.087884 4.117602 6.093499 6.141679 7.420765 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407559 1.400209 0.000000 29 C 2.790572 2.428110 1.399009 0.000000 30 C 2.415974 2.790827 2.407714 1.386883 0.000000 31 C 3.721643 2.455555 1.437993 2.455482 3.722614 32 H 11.915577 13.234985 13.615332 12.741141 11.366056 33 H 11.058107 12.180262 12.160861 11.015594 9.766364 34 H 6.929140 8.208646 8.664573 7.961078 6.633848 35 H 8.112423 8.968140 8.854949 7.863271 6.876313 36 H 6.272057 7.336375 7.316333 6.227539 4.935944 37 H 2.908948 4.244351 5.283433 5.314617 4.316620 38 H 1.084492 2.132877 3.385583 3.874993 3.404113 39 H 2.148912 1.084061 2.156884 3.408875 3.874866 40 H 3.874769 3.409035 2.155650 1.084219 2.150299 41 H 3.394442 3.874155 3.393477 2.147301 1.083387 42 H 8.614094 9.729163 9.748664 8.658762 7.389542 43 H 8.521572 9.737771 9.983620 9.071575 7.754770 31 32 33 34 35 31 C 0.000000 32 H 15.027801 0.000000 33 H 13.451203 4.168845 0.000000 34 H 10.060696 5.527484 6.129699 0.000000 35 H 9.979527 7.857445 7.018948 4.186026 0.000000 36 H 8.635579 6.863125 4.858218 3.969830 5.129455 37 H 6.625696 9.746818 9.768253 4.952464 7.498058 38 H 4.586357 11.770959 11.273270 6.814091 8.472827 39 H 2.674226 14.048765 13.161123 8.986680 9.877609 40 H 2.674193 13.215112 11.196354 8.582428 8.037167 41 H 4.599921 10.737547 8.880909 6.243559 6.208619 42 H 11.057360 5.194250 2.568100 4.800083 6.248243 43 H 11.346176 4.809238 3.515079 4.755805 7.299814 36 37 38 39 40 36 H 0.000000 37 H 5.560258 0.000000 38 H 6.624768 2.241876 0.000000 39 H 8.337163 4.694537 2.459402 0.000000 40 H 6.547228 6.337553 4.959162 4.301953 0.000000 41 H 4.128621 4.791905 4.296539 4.958207 2.482340 42 H 2.486049 7.482724 8.847382 10.699259 8.922548 43 H 3.242648 6.969575 8.556452 10.610099 9.507218 41 42 43 41 H 0.000000 42 H 6.567949 0.000000 43 H 7.121525 1.780149 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277687 0.0637796 0.0619021 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4029738311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.009497 -0.006649 0.004502 Rot= 1.000000 0.000136 -0.000041 -0.000358 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2656 2454. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371234 A.U. after 8 cycles NFock= 8 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 0.000014293 0.000019654 -0.000002437 2 9 0.000002969 0.000010369 -0.000002592 3 9 0.000013319 -0.000002080 -0.000003509 4 8 -0.000004703 0.000015759 0.000017419 5 1 0.000000669 -0.000000402 -0.000017160 6 7 -0.000019267 -0.000028898 0.000046414 7 7 -0.000005975 0.000013597 -0.000012568 8 7 0.000012993 0.000003215 0.000024369 9 7 0.000008236 0.000006530 -0.000006331 10 7 -0.000005932 -0.000008752 0.000005767 11 6 0.000003436 -0.000007300 -0.000062019 12 6 0.000006450 0.000040089 -0.000008235 13 6 0.000018786 0.000012262 0.000004040 14 6 -0.000002447 -0.000056270 0.000002834 15 6 0.000000856 0.000047483 0.000052713 16 6 0.000017644 -0.000019254 -0.000002355 17 6 -0.000003959 -0.000005512 -0.000001526 18 6 -0.000003689 0.000033351 0.000000413 19 6 -0.000006748 -0.000050336 0.000019127 20 6 -0.000004947 0.000012029 -0.000023098 21 6 -0.000006452 0.000014986 -0.000050361 22 6 -0.000006257 -0.000003453 -0.000003337 23 6 -0.000019002 -0.000016800 0.000022857 24 6 -0.000001733 -0.000010082 -0.000009044 25 6 -0.000004871 -0.000019875 -0.000001704 26 6 -0.000013140 -0.000009455 0.000025205 27 6 0.000000437 -0.000032943 -0.000025040 28 6 -0.000007612 0.000011847 0.000021732 29 6 0.000009168 -0.000006824 -0.000023065 30 6 0.000007159 0.000042333 0.000019691 31 6 0.000016008 0.000000607 -0.000024353 32 1 -0.000002215 -0.000002240 0.000003636 33 1 0.000003552 -0.000003329 0.000000974 34 1 -0.000002422 0.000005737 0.000005141 35 1 -0.000005006 -0.000000831 -0.000004531 36 1 0.000003526 -0.000010246 0.000005259 37 1 -0.000000899 -0.000004600 -0.000004348 38 1 -0.000000381 0.000001213 -0.000000756 39 1 -0.000001480 -0.000004900 0.000000454 40 1 0.000000658 0.000002183 0.000000622 41 1 -0.000003090 -0.000002497 0.000006415 42 1 0.000000291 0.000003092 -0.000001035 43 1 -0.000008219 0.000010542 0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062019 RMS 0.000017336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040869 RMS 0.000008933 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.59D-08 DEPred=-5.74D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.20D-02 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00015 0.00147 0.00246 0.00894 0.01123 Eigenvalues --- 0.01324 0.01457 0.01544 0.01697 0.01787 Eigenvalues --- 0.01802 0.01866 0.01875 0.02039 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02346 0.02385 Eigenvalues --- 0.02425 0.02491 0.02521 0.02563 0.02582 Eigenvalues --- 0.02989 0.03238 0.04505 0.04917 0.05619 Eigenvalues --- 0.05824 0.05939 0.06458 0.06865 0.07011 Eigenvalues --- 0.08535 0.09039 0.09514 0.10461 0.12327 Eigenvalues --- 0.12983 0.15130 0.15834 0.15856 0.15982 Eigenvalues --- 0.15995 0.16000 0.16006 0.16073 0.16166 Eigenvalues --- 0.16515 0.17212 0.17795 0.20454 0.21178 Eigenvalues --- 0.22004 0.22435 0.22836 0.22889 0.23666 Eigenvalues --- 0.23797 0.24081 0.24271 0.24587 0.24895 Eigenvalues --- 0.25013 0.25171 0.26024 0.27006 0.27558 Eigenvalues --- 0.29767 0.30130 0.30678 0.31447 0.33165 Eigenvalues --- 0.33318 0.34072 0.34416 0.34747 0.34959 Eigenvalues --- 0.35003 0.35121 0.35238 0.35300 0.35425 Eigenvalues --- 0.35434 0.35449 0.35610 0.35720 0.35881 Eigenvalues --- 0.35988 0.36138 0.37164 0.40276 0.41940 Eigenvalues --- 0.42485 0.42994 0.45743 0.46069 0.46733 Eigenvalues --- 0.46882 0.47711 0.48226 0.48960 0.50352 Eigenvalues --- 0.50876 0.51725 0.52000 0.53431 0.54266 Eigenvalues --- 0.55182 0.56740 0.58359 0.60480 0.63051 Eigenvalues --- 0.65110 0.73931 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.13423698D-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: 1.08049 -0.08049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042269 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 -0.00001 -0.00000 -0.00002 -0.00002 3.29519 R2 3.23903 0.00001 -0.00000 0.00003 0.00002 3.23906 R3 2.53568 -0.00000 0.00000 -0.00001 -0.00001 2.53567 R4 2.54984 0.00001 -0.00000 -0.00000 -0.00001 2.54983 R5 1.84799 0.00002 0.00000 0.00003 0.00004 1.84802 R6 2.60641 -0.00001 0.00000 0.00001 0.00001 2.60642 R7 2.56112 -0.00002 -0.00000 -0.00003 -0.00003 2.56109 R8 2.49869 0.00001 0.00000 -0.00000 -0.00000 2.49868 R9 2.55182 0.00003 -0.00000 0.00002 0.00002 2.55184 R10 2.49599 0.00001 0.00000 0.00001 0.00001 2.49600 R11 2.53402 0.00001 -0.00000 0.00001 0.00000 2.53402 R12 2.74940 0.00001 0.00000 0.00000 0.00000 2.74941 R13 2.45749 -0.00000 -0.00000 -0.00001 -0.00001 2.45748 R14 2.60375 0.00002 0.00000 0.00002 0.00002 2.60377 R15 2.18836 0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86571 0.00001 -0.00000 -0.00000 -0.00001 2.86570 R19 2.05418 0.00000 0.00000 0.00001 0.00001 2.05419 R20 2.06610 -0.00001 0.00000 -0.00000 -0.00000 2.06610 R21 2.94941 0.00001 -0.00001 -0.00004 -0.00005 2.94936 R22 2.77748 -0.00001 0.00000 0.00003 0.00003 2.77751 R23 2.79960 0.00000 0.00000 0.00006 0.00006 2.79966 R24 2.78131 -0.00001 0.00001 0.00007 0.00008 2.78138 R25 2.98106 -0.00002 0.00000 -0.00013 -0.00013 2.98093 R26 2.54472 0.00001 -0.00000 -0.00000 -0.00000 2.54471 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74573 0.00000 0.00000 0.00005 0.00005 2.74578 R29 2.54379 -0.00001 -0.00000 -0.00008 -0.00008 2.54371 R30 2.05714 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51859 -0.00001 -0.00000 -0.00007 -0.00007 2.51852 R32 2.79259 0.00001 0.00000 0.00002 0.00002 2.79261 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58554 0.00001 0.00000 0.00000 0.00000 2.58554 R35 2.04114 0.00000 -0.00000 0.00001 0.00001 2.04114 R36 2.78773 0.00000 0.00000 0.00000 0.00001 2.78774 R37 2.64826 0.00001 0.00000 0.00000 0.00001 2.64827 R38 2.64700 0.00003 -0.00000 0.00002 0.00002 2.64701 R39 2.61853 -0.00002 -0.00000 -0.00002 -0.00002 2.61851 R40 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R41 2.64601 0.00003 -0.00000 0.00002 0.00002 2.64603 R42 2.04858 0.00000 0.00000 0.00001 0.00001 2.04859 R43 2.64374 0.00001 -0.00000 0.00000 0.00000 2.64374 R44 2.71741 -0.00002 0.00000 -0.00001 -0.00001 2.71740 R45 2.62083 -0.00003 0.00000 -0.00002 -0.00002 2.62081 R46 2.04888 0.00000 0.00000 0.00001 0.00001 2.04888 R47 2.04731 -0.00001 -0.00000 -0.00000 -0.00000 2.04730 A1 1.55360 0.00002 -0.00000 0.00003 0.00003 1.55362 A2 1.87034 -0.00000 -0.00000 -0.00001 -0.00001 1.87033 A3 1.79466 0.00004 0.00000 0.00007 0.00007 1.79473 A4 1.79492 0.00002 0.00000 0.00004 0.00004 1.79495 A5 1.91221 -0.00001 0.00000 -0.00001 -0.00001 1.91220 A6 2.09738 0.00001 0.00000 0.00004 0.00004 2.09742 A7 2.27357 0.00000 -0.00001 -0.00003 -0.00003 2.27354 A8 1.94952 -0.00000 0.00001 0.00001 0.00002 1.94954 A9 1.99870 -0.00003 -0.00000 -0.00006 -0.00006 1.99864 A10 2.15948 0.00002 -0.00000 0.00005 0.00004 2.15952 A11 2.12501 0.00001 0.00000 0.00002 0.00002 2.12502 A12 1.92426 -0.00002 -0.00000 -0.00004 -0.00004 1.92423 A13 2.21693 0.00001 -0.00000 0.00000 -0.00000 2.21693 A14 2.14198 0.00001 0.00000 0.00003 0.00004 2.14202 A15 1.92407 -0.00000 -0.00000 -0.00000 -0.00001 1.92406 A16 1.88821 -0.00000 -0.00000 -0.00002 -0.00002 1.88819 A17 1.90407 0.00001 -0.00000 0.00002 0.00002 1.90409 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87333 -0.00001 0.00000 0.00000 0.00001 1.87333 A20 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A21 1.97939 0.00001 -0.00001 0.00001 0.00001 1.97939 A22 2.00570 -0.00000 0.00000 0.00002 0.00002 2.00572 A23 2.00187 -0.00001 0.00000 0.00004 0.00005 2.00192 A24 2.11744 -0.00000 0.00000 0.00003 0.00003 2.11748 A25 2.10868 0.00000 0.00000 -0.00008 -0.00008 2.10860 A26 2.03223 -0.00001 0.00001 -0.00003 -0.00003 2.03221 A27 2.14743 0.00000 0.00000 -0.00004 -0.00004 2.14739 A28 1.94758 -0.00000 0.00000 -0.00004 -0.00004 1.94754 A29 2.07661 -0.00001 -0.00001 -0.00004 -0.00005 2.07656 A30 2.10604 0.00001 0.00000 0.00015 0.00015 2.10619 A31 2.10005 -0.00000 -0.00000 0.00002 0.00002 2.10007 A32 2.08541 0.00000 -0.00000 -0.00001 -0.00002 2.08539 A33 2.09763 -0.00000 0.00000 -0.00001 -0.00001 2.09763 A34 2.10964 0.00001 -0.00000 0.00002 0.00002 2.10967 A35 2.07432 -0.00001 0.00000 -0.00001 -0.00001 2.07432 A36 2.08168 -0.00000 -0.00000 -0.00001 -0.00001 2.08167 A37 2.01775 -0.00002 -0.00000 -0.00015 -0.00015 2.01760 A38 2.06523 0.00000 0.00001 0.00007 0.00007 2.06530 A39 2.18074 0.00002 -0.00000 0.00007 0.00006 2.18081 A40 2.15305 0.00003 0.00001 0.00024 0.00025 2.15331 A41 2.06056 -0.00000 0.00001 0.00007 0.00007 2.06063 A42 2.12897 0.00001 0.00000 0.00007 0.00008 2.12905 A43 2.08515 -0.00001 -0.00001 -0.00017 -0.00018 2.08497 A44 2.18397 -0.00001 0.00000 -0.00004 -0.00004 2.18394 A45 2.03217 0.00000 0.00000 -0.00001 -0.00001 2.03216 A46 2.12855 -0.00000 -0.00002 -0.00002 -0.00004 2.12852 A47 1.93486 0.00000 -0.00000 0.00009 0.00009 1.93495 A48 1.94952 0.00000 0.00001 -0.00001 0.00000 1.94953 A49 1.99289 -0.00001 -0.00000 -0.00002 -0.00002 1.99287 A50 2.19243 -0.00001 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 0.00002 0.00000 0.00002 0.00002 2.09782 A52 1.93221 -0.00002 0.00000 -0.00004 -0.00003 1.93217 A53 2.10017 0.00001 -0.00002 -0.00001 -0.00002 2.10015 A54 2.25080 0.00001 0.00001 0.00004 0.00006 2.25086 A55 1.99650 0.00001 -0.00001 0.00001 0.00001 1.99651 A56 2.07847 -0.00000 -0.00001 -0.00003 -0.00003 2.07843 A57 2.20820 -0.00000 0.00001 0.00001 0.00002 2.20822 A58 2.11655 -0.00001 0.00001 0.00001 0.00001 2.11657 A59 2.08747 -0.00000 -0.00000 -0.00001 -0.00001 2.08746 A60 2.07916 0.00001 -0.00001 0.00001 -0.00000 2.07916 A61 2.10660 -0.00000 0.00000 -0.00000 0.00000 2.10660 A62 2.10119 0.00000 0.00001 -0.00000 0.00000 2.10119 A63 2.07538 0.00000 -0.00001 0.00001 -0.00000 2.07537 A64 2.08711 -0.00000 0.00000 0.00000 0.00001 2.08712 A65 2.10226 0.00000 -0.00000 0.00001 0.00001 2.10227 A66 2.09381 0.00000 -0.00000 -0.00001 -0.00001 2.09380 A67 2.10000 0.00001 -0.00001 -0.00000 -0.00001 2.10000 A68 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09227 -0.00001 0.00000 0.00000 0.00000 2.09227 A70 2.08731 -0.00000 0.00000 0.00001 0.00001 2.08732 A71 2.09334 0.00000 -0.00000 -0.00001 -0.00001 2.09334 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00001 -0.00001 2.10616 A74 2.07832 0.00001 -0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 0.00001 0.00000 2.09871 A76 3.14188 -0.00002 0.00000 -0.00008 -0.00008 3.14180 A77 3.14165 -0.00000 0.00000 -0.00003 -0.00002 3.14163 D1 0.00857 0.00000 -0.00000 0.00001 0.00001 0.00858 D2 3.13775 -0.00000 0.00000 -0.00006 -0.00005 3.13770 D3 -0.00915 -0.00000 0.00002 -0.00001 0.00000 -0.00914 D4 3.13105 -0.00000 0.00008 -0.00001 0.00007 3.13112 D5 -0.89783 0.00000 -0.00002 -0.00018 -0.00019 -0.89803 D6 1.64448 0.00000 -0.00002 -0.00008 -0.00010 1.64438 D7 2.86421 -0.00001 -0.00002 -0.00012 -0.00013 2.86408 D8 -0.00676 0.00000 0.00000 0.00001 0.00001 -0.00675 D9 3.13458 -0.00000 0.00000 0.00001 0.00001 3.13459 D10 0.00548 0.00000 -0.00000 -0.00001 -0.00001 0.00547 D11 -3.13119 -0.00000 0.00001 -0.00000 0.00001 -3.13119 D12 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D13 3.13373 0.00000 -0.00001 0.00000 -0.00000 3.13373 D14 0.00514 -0.00000 0.00000 -0.00001 -0.00001 0.00513 D15 -3.13621 -0.00000 0.00000 -0.00001 -0.00001 -3.13621 D16 -0.00276 -0.00000 0.00001 0.00000 0.00001 -0.00275 D17 3.13416 0.00000 -0.00001 -0.00000 -0.00001 3.13416 D18 -3.13701 -0.00000 0.00001 0.00000 0.00001 -3.13700 D19 -0.00009 0.00000 -0.00000 -0.00000 -0.00001 -0.00009 D20 -0.82854 0.00000 0.00002 0.00036 0.00038 -0.82815 D21 -2.98180 0.00000 0.00002 0.00038 0.00040 -2.98140 D22 1.22441 0.00000 0.00003 0.00038 0.00040 1.22481 D23 2.30505 0.00000 0.00002 0.00036 0.00038 2.30543 D24 0.15179 0.00000 0.00002 0.00038 0.00040 0.15219 D25 -1.92518 -0.00000 0.00002 0.00038 0.00040 -1.92479 D26 -0.00542 -0.00000 -0.00001 -0.00000 -0.00001 -0.00543 D27 -3.13534 0.00000 -0.00002 0.00006 0.00004 -3.13530 D28 -0.00193 -0.00000 0.00003 -0.00001 0.00002 -0.00191 D29 -3.13772 -0.00000 -0.00000 -0.00006 -0.00006 -3.13778 D30 1.20809 0.00000 -0.00001 -0.00015 -0.00016 1.20793 D31 -1.29149 -0.00000 -0.00001 -0.00025 -0.00026 -1.29174 D32 -2.59597 0.00001 -0.00001 -0.00016 -0.00017 -2.59614 D33 -2.96609 -0.00000 -0.00001 -0.00018 -0.00019 -2.96628 D34 0.81751 -0.00000 -0.00001 -0.00028 -0.00029 0.81722 D35 -0.48697 0.00000 -0.00002 -0.00019 -0.00021 -0.48717 D36 -0.86375 -0.00000 -0.00001 -0.00018 -0.00019 -0.86394 D37 2.91985 -0.00001 -0.00001 -0.00028 -0.00028 2.91957 D38 1.61538 0.00000 -0.00001 -0.00019 -0.00020 1.61517 D39 -0.03995 -0.00000 0.00002 0.00004 0.00007 -0.03988 D40 -2.56098 0.00001 0.00001 0.00026 0.00027 -2.56071 D41 2.45072 0.00001 0.00002 0.00014 0.00016 2.45088 D42 -0.07031 0.00001 0.00000 0.00036 0.00036 -0.06995 D43 0.07402 0.00000 -0.00003 0.00001 -0.00002 0.07400 D44 2.66982 -0.00000 0.00000 -0.00010 -0.00010 2.66972 D45 -2.39721 -0.00001 -0.00002 0.00004 0.00001 -2.39720 D46 0.19858 -0.00001 0.00001 -0.00008 -0.00007 0.19851 D47 -2.87084 0.00000 -0.00003 0.00002 -0.00002 -2.87086 D48 0.28574 0.00000 -0.00002 0.00006 0.00004 0.28577 D49 -0.28107 -0.00000 -0.00002 -0.00018 -0.00019 -0.28127 D50 2.87550 -0.00000 -0.00001 -0.00013 -0.00014 2.87536 D51 2.29854 0.00001 -0.00004 -0.00001 -0.00004 2.29850 D52 -0.82806 0.00001 -0.00002 0.00004 0.00001 -0.82805 D53 0.06269 -0.00000 0.00005 0.00019 0.00023 0.06292 D54 3.06736 -0.00001 0.00003 -0.00005 -0.00002 3.06734 D55 -2.48457 0.00000 0.00003 0.00039 0.00042 -2.48415 D56 0.52010 0.00000 0.00001 0.00016 0.00017 0.52027 D57 1.22974 -0.00000 0.00005 0.00029 0.00034 1.23009 D58 -2.04877 -0.00000 0.00004 0.00005 0.00009 -2.04868 D59 -0.20624 0.00000 0.00001 0.00003 0.00005 -0.20619 D60 -2.55813 -0.00000 0.00002 -0.00005 -0.00003 -2.55816 D61 2.32148 0.00001 -0.00001 0.00015 0.00014 2.32162 D62 -0.03042 0.00001 0.00000 0.00006 0.00006 -0.03035 D63 3.13403 -0.00000 0.00001 -0.00001 -0.00000 3.13403 D64 -0.20995 -0.00000 0.00001 0.00003 0.00004 -0.20992 D65 -0.02265 -0.00000 -0.00001 -0.00005 -0.00006 -0.02271 D66 2.91655 -0.00000 -0.00000 -0.00001 -0.00002 2.91653 D67 -2.83370 0.00000 0.00001 0.00010 0.00011 -2.83359 D68 0.50804 -0.00000 0.00001 0.00019 0.00021 0.50824 D69 0.50618 -0.00000 0.00001 0.00006 0.00006 0.50624 D70 -2.43528 -0.00000 0.00001 0.00015 0.00016 -2.43512 D71 -0.27052 0.00000 -0.00001 -0.00005 -0.00006 -0.27058 D72 2.65592 0.00000 -0.00001 -0.00015 -0.00017 2.65576 D73 2.74717 -0.00001 -0.00001 -0.00031 -0.00033 2.74685 D74 -0.25194 -0.00000 -0.00000 -0.00006 -0.00007 -0.25200 D75 -0.11382 -0.00000 0.00017 0.00019 0.00036 -0.11347 D76 3.01467 -0.00000 0.00018 0.00012 0.00029 3.01496 D77 1.20558 0.00000 0.00015 0.00017 0.00032 1.20591 D78 -1.94911 -0.00000 0.00016 0.00010 0.00026 -1.94885 D79 -2.73150 0.00000 0.00014 0.00030 0.00043 -2.73106 D80 0.39699 0.00000 0.00015 0.00023 0.00037 0.39736 D81 0.00834 0.00000 -0.00003 0.00002 -0.00001 0.00833 D82 -3.13956 0.00000 0.00000 0.00007 0.00007 -3.13949 D83 -3.13170 -0.00000 -0.00010 0.00001 -0.00009 -3.13179 D84 0.00359 0.00000 -0.00007 0.00006 -0.00001 0.00358 D85 -3.05394 0.00000 -0.00084 0.00013 -0.00071 -3.05465 D86 0.08897 -0.00000 -0.00083 0.00010 -0.00073 0.08824 D87 0.09422 -0.00000 -0.00087 0.00008 -0.00079 0.09343 D88 -3.04605 -0.00000 -0.00086 0.00005 -0.00081 -3.04687 D89 -3.13506 -0.00000 -0.00004 -0.00004 -0.00008 -3.13514 D90 0.01260 -0.00000 -0.00010 -0.00001 -0.00012 0.01249 D91 0.00522 -0.00000 -0.00005 -0.00001 -0.00006 0.00516 D92 -3.13030 -0.00000 -0.00011 0.00001 -0.00010 -3.13040 D93 3.13624 0.00000 0.00003 0.00003 0.00006 3.13630 D94 -0.00420 0.00000 0.00003 0.00003 0.00006 -0.00414 D95 -0.00406 0.00000 0.00004 0.00000 0.00004 -0.00402 D96 3.13868 0.00000 0.00003 0.00000 0.00004 3.13872 D97 -0.00266 0.00000 0.00003 0.00000 0.00003 -0.00263 D98 -3.14134 0.00000 -0.00001 0.00002 0.00001 -3.14133 D99 3.13295 0.00000 0.00009 -0.00002 0.00007 3.13301 D100 -0.00573 0.00000 0.00005 -0.00000 0.00005 -0.00568 D101 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00109 D102 -3.14104 0.00000 -0.00001 0.00002 0.00001 -3.14103 D103 3.13759 -0.00000 0.00004 -0.00001 0.00003 3.13762 D104 -0.00235 0.00000 0.00002 0.00001 0.00003 -0.00232 D105 0.00224 -0.00000 -0.00002 -0.00001 -0.00003 0.00221 D106 -3.14054 -0.00000 -0.00001 -0.00001 -0.00002 -3.14057 D107 -3.14101 -0.00000 -0.00000 -0.00003 -0.00003 -3.14104 D108 -0.00060 -0.00000 0.00000 -0.00002 -0.00002 -0.00063 D109 0.00038 0.00000 -0.00001 0.00001 -0.00000 0.00038 D110 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14081 D111 -3.14002 0.00000 -0.00001 0.00000 -0.00001 -3.14003 D112 0.00041 0.00000 -0.00001 0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002037 0.000006 NO RMS Displacement 0.000423 0.000004 NO Predicted change in Energy=-3.067112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644236 5.301683 7.295834 2 9 0 -1.111570 7.923594 3.842332 3 9 0 3.889779 9.620124 3.884138 4 8 0 3.114325 5.624413 4.903451 5 1 0 3.256450 5.387452 3.965367 6 7 0 5.256746 7.456672 0.950534 7 7 0 4.349521 6.052625 2.457974 8 7 0 4.951360 7.087759 3.082316 9 7 0 2.054065 7.542495 8.479237 10 7 0 -0.390386 9.413117 15.446822 11 6 0 4.555882 6.319824 1.181021 12 6 0 5.483818 7.914012 2.170212 13 6 0 4.939459 7.172638 4.534712 14 6 0 3.539480 6.926751 5.063162 15 6 0 2.419754 8.005434 4.926971 16 6 0 1.063654 7.510112 4.594491 17 6 0 0.117633 8.361636 4.154835 18 6 0 0.346877 9.792769 4.257410 19 6 0 1.634673 10.180844 4.203607 20 6 0 2.659763 9.344698 4.365639 21 6 0 3.075174 7.577560 6.296519 22 6 0 2.295346 6.917842 7.364457 23 6 0 1.006828 5.523332 8.871428 24 6 0 1.322957 6.765183 9.350872 25 6 0 0.953066 7.318306 10.667487 26 6 0 0.300715 6.534350 11.628620 27 6 0 -0.048090 7.068218 12.858807 28 6 0 0.257958 8.404413 13.144333 29 6 0 0.912896 9.197214 12.195782 30 6 0 1.256011 8.652621 10.967323 31 6 0 -0.101241 8.963047 14.419760 32 1 0 4.187841 5.672787 0.398040 33 1 0 6.011608 8.817780 2.438266 34 1 0 0.834106 6.459312 4.721041 35 1 0 -0.484180 10.428963 4.556785 36 1 0 3.702487 8.371445 6.689633 37 1 0 0.441620 4.735269 9.346998 38 1 0 0.065640 5.495991 11.422047 39 1 0 -0.552421 6.458052 13.599445 40 1 0 1.147730 10.230858 12.423760 41 1 0 1.762743 9.257192 10.224732 42 1 0 5.326456 8.147341 4.820764 43 1 0 5.584230 6.390269 4.944034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137660 0.000000 3 F 5.943994 5.281425 0.000000 4 O 2.826449 4.926499 4.195955 0.000000 5 H 3.701162 5.052400 4.280563 0.977932 0.000000 6 N 7.612952 7.009705 3.892963 4.855172 4.167981 7 N 5.593511 5.936369 3.869413 2.772982 1.977243 8 N 5.646315 6.167282 2.860550 2.971971 2.558035 9 N 2.567030 5.627377 5.366686 4.193977 5.144412 10 N 9.353191 11.721902 12.331193 11.738823 12.701544 11 C 6.848739 6.463332 4.317698 4.051933 3.210984 12 C 6.916549 6.804059 2.896433 4.281046 3.816707 13 C 4.688578 6.136633 2.741398 2.421587 2.518642 14 C 3.349272 4.910843 2.960923 1.379257 1.911727 15 C 3.677392 3.695049 2.419855 2.480372 2.911799 16 C 3.537158 2.338442 3.597741 2.802957 3.116061 17 C 4.643242 1.341819 3.985744 4.127103 4.328260 18 C 5.575393 2.406901 3.566692 5.044931 5.287506 19 C 5.776518 3.573170 2.345628 4.841510 5.065918 20 C 5.095420 4.064030 1.349312 3.786342 4.021945 21 C 2.868071 4.865347 3.264235 2.399366 3.203702 22 C 1.743738 5.002397 4.685848 2.898316 3.849627 23 C 1.714034 5.961600 7.068816 4.494063 5.398953 24 C 2.543272 6.132931 6.680152 4.928479 5.885593 25 C 3.989051 7.156245 7.741864 6.384703 7.345215 26 C 4.700804 8.034354 9.076364 7.346584 8.293202 27 C 6.077111 9.119182 10.127374 8.681770 9.635260 28 C 6.764144 9.414564 10.020942 9.154200 10.116641 29 C 6.302342 8.689114 8.838784 8.413637 9.367298 30 C 4.985914 7.543369 7.618681 7.028081 7.980631 31 C 8.197720 10.676293 11.285359 10.585202 11.547871 32 H 7.361196 6.709175 5.274770 4.631793 3.697935 33 H 7.418413 7.315096 2.690068 4.966788 4.657261 34 H 2.937000 2.588804 4.475296 2.435103 2.754574 35 H 6.190439 2.679727 4.498688 6.012746 6.305467 36 H 3.745306 5.610957 3.076537 3.329050 4.065070 37 H 2.444255 6.548218 8.099040 5.261087 6.108237 38 H 4.422144 8.045567 9.404923 7.197435 8.111420 39 H 6.774807 9.882394 11.140872 9.474191 10.414852 40 H 7.130141 9.168905 8.989826 9.035590 9.972447 41 H 4.923265 7.125671 6.697695 6.583304 7.509041 42 H 5.270909 6.515793 2.260619 3.356416 3.554380 43 H 4.715881 6.956908 3.798224 2.586235 2.716982 6 7 8 9 10 6 N 0.000000 7 N 2.250951 0.000000 8 N 2.184914 1.350376 0.000000 9 N 8.182048 6.613958 6.142302 0.000000 10 N 15.679928 14.229188 13.668305 7.617204 0.000000 11 C 1.355270 1.320829 2.088312 7.811400 15.412563 12 C 1.322247 2.198681 1.340947 7.190621 14.595272 13 C 3.609387 2.432138 1.454923 4.901181 12.349136 14 C 4.488154 2.864832 2.437843 3.775602 11.377446 15 C 4.915457 3.692344 3.264033 3.600922 10.979332 16 C 5.555475 4.181614 4.192770 4.009141 11.113449 17 C 6.123478 5.110747 5.112531 4.808452 11.352210 18 C 6.363929 5.766090 5.468015 5.079572 11.220100 19 C 5.578801 5.240212 4.671711 5.041605 11.449897 20 C 4.687420 4.163196 3.462962 4.531721 11.493507 21 C 5.775242 4.322477 3.753809 2.410011 9.955271 22 C 7.085100 5.389045 5.041827 1.300440 8.874918 23 C 9.194572 7.251629 7.177784 2.308146 7.766495 24 C 9.301533 7.561737 7.250114 1.377853 6.863506 25 C 10.628263 8.974071 8.577548 2.459857 5.388427 26 C 11.808237 10.036216 9.745465 3.742888 4.831520 27 C 13.042206 11.337889 10.980649 4.881047 3.509066 28 C 13.212677 11.682040 11.180599 5.072674 2.596014 29 C 12.180071 10.794616 10.188928 4.225289 3.509191 30 C 10.852292 9.420127 8.847471 2.838986 4.832690 31 C 14.573855 13.090613 12.553212 6.477123 1.158026 32 H 2.151755 2.100892 3.128968 8.564728 16.168367 33 H 2.153086 3.226299 2.128826 7.333610 14.510772 34 H 5.896710 4.200596 4.475728 4.097026 11.192262 35 H 7.402553 6.849963 6.548496 5.491813 10.937716 36 H 6.015795 4.868523 4.027440 2.570435 9.722399 37 H 10.054455 8.029057 8.069585 3.351643 7.731905 38 H 11.850925 9.950682 9.795667 4.099042 5.634772 39 H 13.954878 12.178907 11.886890 5.846906 3.488763 40 H 12.498601 11.270580 10.564528 4.858806 3.489041 41 H 10.072769 8.791086 8.117131 2.464103 5.650709 42 H 3.931992 3.305301 2.070172 4.945585 12.132501 43 H 4.146384 2.796248 2.086387 5.127120 12.455610 11 12 13 14 15 11 C 0.000000 12 C 2.093084 0.000000 13 C 3.481618 2.537088 0.000000 14 C 4.058626 3.622746 1.516463 0.000000 15 C 4.629953 4.122689 2.682597 1.560734 0.000000 16 C 5.026352 5.057481 3.890928 2.586441 1.481518 17 C 5.719319 5.738906 4.980765 3.820077 2.454146 18 C 6.264282 5.854425 5.294694 4.365319 2.817747 19 C 5.707623 4.908069 4.481131 3.867330 2.423224 20 C 4.784027 3.852538 3.153322 2.665878 1.471843 21 C 5.471993 4.789694 2.596822 1.469797 1.577439 22 C 6.610789 6.175669 3.881200 2.616087 2.672017 23 C 8.507205 8.406252 6.082179 4.784015 4.869900 24 C 8.797534 8.378212 6.036597 4.829444 4.723567 25 C 10.196582 9.648122 7.315974 6.184764 5.964633 26 C 11.282943 10.873340 8.499935 7.331359 7.180984 27 C 12.574869 12.064967 9.704489 8.582701 8.359584 28 C 12.881711 12.164762 9.877211 8.846310 8.506326 29 C 11.953061 11.092880 8.888426 7.932731 7.518416 30 C 10.587861 9.788210 7.558877 6.561401 6.185386 31 C 14.280743 13.503510 11.239591 10.244378 9.868409 32 H 1.080356 3.137394 4.463914 4.874029 5.392457 33 H 3.152711 1.080376 2.872470 4.071546 4.444657 34 H 5.138366 5.499336 4.171027 2.766693 2.224226 35 H 7.326870 6.902008 6.326136 5.358334 3.800442 36 H 5.939886 4.879298 2.758791 2.181542 2.210508 37 H 9.280147 9.329224 7.023490 5.722812 5.843255 38 H 11.212474 10.990902 8.602363 7.385801 7.350182 39 H 13.428742 13.007050 10.622653 9.477946 9.297313 40 H 12.381876 11.371221 9.271839 8.415224 7.922904 41 H 9.910522 8.973618 6.842018 5.935449 5.483141 42 H 4.145037 2.665451 1.087032 2.177586 2.912101 43 H 3.901631 3.166380 1.093333 2.117312 3.552880 16 17 18 19 20 16 C 0.000000 17 C 1.346605 0.000000 18 C 2.416178 1.453002 0.000000 19 C 2.758924 2.369242 1.346074 0.000000 20 C 2.442466 2.733729 2.358373 1.332743 0.000000 21 C 2.635842 3.734787 4.063093 3.637638 2.650215 22 C 3.088780 4.138677 4.659987 4.590713 3.874963 23 C 4.716217 5.576099 6.320822 6.623832 6.134913 24 C 4.821339 5.567788 6.005194 6.185324 5.770051 25 C 6.077030 6.648392 6.897791 7.102144 6.836107 26 C 7.142350 7.696100 8.059415 8.378973 8.137202 27 C 8.350458 8.801109 9.031235 9.350540 9.200474 28 C 8.634160 8.990695 8.995157 9.218873 9.149769 29 C 7.787725 8.123267 7.980778 8.084760 8.023991 30 C 6.477292 6.913072 6.866542 6.944545 6.784668 31 C 10.000196 10.284857 10.206009 10.433897 10.433319 32 H 5.544954 6.157111 6.828030 6.428343 5.617810 33 H 5.553517 6.155779 6.029019 4.912427 3.902214 34 H 1.082999 2.110156 3.400630 3.841672 3.432897 35 H 3.304074 2.190339 1.088588 2.162368 3.331148 36 H 3.477780 4.390498 4.381323 3.705415 2.726801 37 H 5.538321 6.341455 7.175736 7.584993 7.140093 38 H 7.188061 7.811977 8.359032 8.747318 8.445999 39 H 9.209111 9.657808 9.960055 10.340422 10.193822 40 H 8.288967 8.539919 8.217212 8.234715 8.246504 41 H 5.936381 6.352327 6.156334 6.092904 5.928007 42 H 4.316102 5.255589 5.274562 4.259727 2.958386 43 H 4.670314 5.864538 6.283178 5.524101 4.197106 21 22 23 24 25 21 C 0.000000 22 C 1.477786 0.000000 23 C 3.889481 2.424024 0.000000 24 C 3.613764 2.216909 1.368210 0.000000 25 C 4.865790 3.587770 2.539813 1.475209 0.000000 26 C 6.100592 4.723209 3.020408 2.507270 1.401402 27 C 7.285453 5.975130 4.404397 3.778519 2.422136 28 C 7.450701 6.306172 5.207605 4.267511 2.792413 29 C 6.488453 5.518007 4.955559 3.765161 2.422312 30 C 5.126551 4.131624 3.774562 2.485924 1.400740 31 C 8.831548 7.726823 6.621439 5.705487 4.230401 32 H 6.297479 7.325481 9.052043 9.463302 10.891880 33 H 5.004689 6.456604 8.791290 8.601205 9.775344 34 H 2.958884 3.055015 4.258121 4.665604 6.009346 35 H 4.881206 5.285523 6.701079 6.298594 7.005893 36 H 1.085502 2.132697 4.487600 3.914643 4.948912 37 H 4.931495 3.482871 1.080126 2.212989 2.945735 38 H 6.297719 4.843272 2.718867 2.735226 2.162804 39 H 8.230764 6.869953 5.065482 4.654218 3.406304 40 H 6.949684 6.155456 5.899128 4.635110 3.406662 41 H 4.469283 3.733282 4.042839 2.677153 2.147297 42 H 2.751503 4.143630 6.477073 6.201632 7.348333 43 H 3.087756 4.117468 6.093325 6.141598 7.420704 26 27 28 29 30 26 C 0.000000 27 C 1.385655 0.000000 28 C 2.407561 1.400217 0.000000 29 C 2.790571 2.428111 1.399009 0.000000 30 C 2.415984 2.790828 2.407714 1.386874 0.000000 31 C 3.721640 2.455561 1.437988 2.455481 3.722609 32 H 11.915451 13.234842 13.615203 12.741019 11.365948 33 H 11.058525 12.180664 12.161219 11.015896 9.766668 34 H 6.928549 8.208061 8.664133 7.960783 6.633599 35 H 8.111407 8.967070 8.854126 7.862779 6.875947 36 H 6.272206 7.336479 7.316353 6.227470 4.935882 37 H 2.909012 4.244440 5.283570 5.314756 4.316750 38 H 1.084492 2.132865 3.385584 3.874993 3.404126 39 H 2.148909 1.084065 2.156887 3.408875 3.874870 40 H 3.874772 3.409038 2.155649 1.084223 2.150294 41 H 3.394452 3.874155 3.393476 2.147295 1.083386 42 H 8.614332 9.729356 9.748721 8.658673 7.389453 43 H 8.521736 9.737878 9.983529 9.071282 7.754465 31 32 33 34 35 31 C 0.000000 32 H 15.027664 0.000000 33 H 13.451552 4.168888 0.000000 34 H 10.060254 5.527612 6.130250 0.000000 35 H 9.978669 7.857745 7.019921 4.186047 0.000000 36 H 8.635578 6.863124 4.858537 3.969788 5.129386 37 H 6.625838 9.746638 9.768431 4.952357 7.498093 38 H 4.586351 11.770834 11.273737 6.813369 8.471619 39 H 2.674225 14.048623 13.161562 8.986018 9.876360 40 H 2.674190 13.215000 11.196615 8.582237 8.036894 41 H 4.599916 10.737454 8.881159 6.243485 6.208649 42 H 11.057395 5.194261 2.568116 4.800061 6.248117 43 H 11.346064 4.809443 3.514874 4.755856 7.299768 36 37 38 39 40 36 H 0.000000 37 H 5.560271 0.000000 38 H 6.625001 2.241849 0.000000 39 H 8.337314 4.694615 2.459396 0.000000 40 H 6.547091 6.337709 4.959165 4.301954 0.000000 41 H 4.128447 4.792032 4.296552 4.958211 2.482336 42 H 2.485995 7.482690 8.847755 10.699538 8.922350 43 H 3.242396 6.969329 8.556823 10.610335 9.506785 41 42 43 41 H 0.000000 42 H 6.567700 0.000000 43 H 7.121010 1.780153 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277711 0.0637804 0.0619022 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054678687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000717 -0.000553 0.000360 Rot= 1.000000 0.000012 -0.000004 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2678 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2211 209. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371239 A.U. after 7 cycles NFock= 7 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 0.000008106 0.000009514 -0.000004269 2 9 0.000001266 0.000007957 -0.000000960 3 9 0.000010097 -0.000001852 -0.000001250 4 8 -0.000002424 0.000011143 0.000013182 5 1 0.000001762 0.000004270 -0.000003165 6 7 -0.000006133 -0.000011908 0.000018352 7 7 -0.000006031 0.000009983 -0.000005924 8 7 0.000012403 -0.000001328 0.000011083 9 7 0.000007392 0.000008381 -0.000000056 10 7 -0.000005077 -0.000003917 0.000010306 11 6 0.000008858 0.000003462 -0.000033055 12 6 -0.000006616 0.000022239 -0.000012642 13 6 0.000013358 0.000010687 0.000001694 14 6 -0.000004326 -0.000056477 0.000004539 15 6 0.000006372 0.000050101 0.000035944 16 6 0.000012383 -0.000012857 -0.000001475 17 6 -0.000001628 -0.000006281 -0.000001376 18 6 -0.000006430 0.000025683 0.000000389 19 6 0.000000008 -0.000024708 0.000013274 20 6 -0.000009540 -0.000006246 -0.000013408 21 6 -0.000006727 0.000008554 -0.000041833 22 6 -0.000005242 -0.000004868 -0.000000525 23 6 -0.000011648 -0.000012414 0.000013676 24 6 -0.000000678 -0.000006894 -0.000006845 25 6 -0.000003529 -0.000013649 -0.000002315 26 6 -0.000009519 -0.000011075 0.000016268 27 6 -0.000001982 -0.000025398 -0.000012285 28 6 -0.000004957 0.000008572 0.000015965 29 6 0.000007830 -0.000000943 -0.000015589 30 6 0.000005127 0.000031790 0.000014356 31 6 0.000011633 -0.000006486 -0.000026622 32 1 -0.000001291 0.000000165 0.000005144 33 1 0.000002806 -0.000004732 0.000002354 34 1 -0.000001333 0.000006176 0.000002948 35 1 -0.000004190 -0.000002318 -0.000003870 36 1 0.000001416 -0.000008780 0.000004298 37 1 0.000000362 -0.000001452 -0.000003788 38 1 -0.000000480 0.000001498 -0.000000834 39 1 -0.000000749 -0.000004068 -0.000001467 40 1 0.000000504 -0.000000241 0.000000056 41 1 -0.000003051 -0.000003047 0.000006423 42 1 -0.000000175 0.000002136 -0.000000503 43 1 -0.000007929 0.000009629 0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056477 RMS 0.000012641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026113 RMS 0.000006263 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.56D-08 DEPred=-3.07D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.41D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00169 0.00256 0.00850 0.01045 Eigenvalues --- 0.01351 0.01458 0.01545 0.01685 0.01789 Eigenvalues --- 0.01802 0.01868 0.01878 0.02024 0.02074 Eigenvalues --- 0.02096 0.02144 0.02150 0.02180 0.02182 Eigenvalues --- 0.02204 0.02207 0.02213 0.02328 0.02391 Eigenvalues --- 0.02424 0.02471 0.02521 0.02528 0.02584 Eigenvalues --- 0.02841 0.03204 0.04425 0.04859 0.05639 Eigenvalues --- 0.05806 0.05988 0.06470 0.06765 0.07032 Eigenvalues --- 0.08502 0.08858 0.09337 0.10360 0.12544 Eigenvalues --- 0.13050 0.15250 0.15821 0.15875 0.15985 Eigenvalues --- 0.15998 0.16003 0.16006 0.16075 0.16225 Eigenvalues --- 0.16439 0.16893 0.17795 0.20433 0.20953 Eigenvalues --- 0.22011 0.22453 0.22850 0.22999 0.23657 Eigenvalues --- 0.23838 0.24116 0.24276 0.24598 0.24795 Eigenvalues --- 0.25015 0.25477 0.26037 0.26691 0.27596 Eigenvalues --- 0.29735 0.30284 0.30593 0.31131 0.32555 Eigenvalues --- 0.33351 0.34003 0.34418 0.34750 0.34962 Eigenvalues --- 0.35022 0.35160 0.35244 0.35300 0.35424 Eigenvalues --- 0.35434 0.35479 0.35564 0.35712 0.35888 Eigenvalues --- 0.35981 0.36156 0.37475 0.40119 0.41932 Eigenvalues --- 0.42489 0.43903 0.45738 0.46086 0.46703 Eigenvalues --- 0.46845 0.47789 0.48209 0.48880 0.50324 Eigenvalues --- 0.50713 0.51698 0.51873 0.53621 0.54183 Eigenvalues --- 0.54974 0.56899 0.58126 0.59128 0.64007 Eigenvalues --- 0.65937 0.69350 1.30290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.19352777D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49033 -0.21191 -0.27842 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00178728 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29519 -0.00001 -0.00001 -0.00001 -0.00002 3.29516 R2 3.23906 0.00000 0.00001 0.00001 0.00002 3.23907 R3 2.53567 -0.00000 0.00000 0.00000 0.00001 2.53568 R4 2.54983 0.00001 -0.00001 0.00001 -0.00000 2.54983 R5 1.84802 0.00000 0.00003 -0.00000 0.00002 1.84805 R6 2.60642 -0.00001 0.00001 -0.00003 -0.00002 2.60640 R7 2.56109 -0.00001 -0.00002 -0.00001 -0.00003 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49869 R9 2.55184 0.00001 0.00001 0.00000 0.00001 2.55185 R10 2.49600 0.00001 0.00001 0.00001 0.00002 2.49602 R11 2.53402 0.00001 -0.00000 0.00001 0.00000 2.53403 R12 2.74941 0.00001 0.00000 0.00001 0.00002 2.74942 R13 2.45748 0.00000 -0.00002 0.00000 -0.00001 2.45746 R14 2.60377 0.00001 0.00001 0.00002 0.00003 2.60379 R15 2.18835 0.00001 -0.00000 0.00001 0.00000 2.18835 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86570 0.00001 -0.00001 0.00002 0.00001 2.86571 R19 2.05419 0.00000 0.00001 -0.00001 0.00000 2.05419 R20 2.06610 -0.00001 0.00001 -0.00002 -0.00001 2.06609 R21 2.94936 0.00001 -0.00006 0.00016 0.00010 2.94946 R22 2.77751 -0.00001 0.00003 -0.00002 0.00000 2.77752 R23 2.79966 0.00000 0.00004 -0.00003 0.00001 2.79968 R24 2.78138 -0.00002 0.00006 -0.00002 0.00004 2.78142 R25 2.98093 -0.00001 -0.00005 -0.00012 -0.00017 2.98076 R26 2.54471 0.00001 -0.00001 0.00002 0.00001 2.54473 R27 2.04657 -0.00000 0.00000 -0.00001 -0.00000 2.04657 R28 2.74578 0.00000 0.00003 -0.00002 0.00001 2.74578 R29 2.54371 -0.00000 -0.00005 0.00001 -0.00004 2.54367 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00004 -0.00000 -0.00005 2.51847 R32 2.79261 0.00001 0.00002 0.00003 0.00004 2.79265 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58554 0.00000 0.00000 -0.00000 0.00000 2.58554 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R36 2.78774 0.00000 0.00002 0.00000 0.00002 2.78776 R37 2.64827 0.00001 0.00001 0.00001 0.00002 2.64828 R38 2.64701 0.00003 0.00000 0.00003 0.00004 2.64705 R39 2.61851 -0.00002 -0.00002 -0.00002 -0.00003 2.61847 R40 2.04939 -0.00000 -0.00000 -0.00000 -0.00001 2.04939 R41 2.64603 0.00002 0.00001 0.00002 0.00003 2.64605 R42 2.04859 0.00000 0.00001 -0.00000 0.00001 2.04859 R43 2.64374 0.00001 -0.00001 0.00001 0.00000 2.64375 R44 2.71740 -0.00002 0.00000 -0.00003 -0.00003 2.71738 R45 2.62081 -0.00002 0.00000 -0.00002 -0.00002 2.62079 R46 2.04888 0.00000 0.00001 0.00000 0.00001 2.04889 R47 2.04730 -0.00001 -0.00000 -0.00001 -0.00002 2.04729 A1 1.55362 0.00001 0.00001 0.00002 0.00003 1.55365 A2 1.87033 -0.00001 -0.00001 -0.00002 -0.00003 1.87030 A3 1.79473 0.00001 0.00004 0.00002 0.00006 1.79480 A4 1.79495 0.00001 0.00002 0.00002 0.00004 1.79499 A5 1.91220 -0.00001 -0.00000 -0.00001 -0.00001 1.91219 A6 2.09742 0.00001 0.00004 0.00000 0.00004 2.09746 A7 2.27354 0.00000 -0.00003 0.00001 -0.00003 2.27351 A8 1.94954 -0.00001 0.00003 -0.00001 0.00002 1.94956 A9 1.99864 -0.00001 -0.00003 -0.00002 -0.00006 1.99858 A10 2.15952 0.00001 0.00001 0.00004 0.00005 2.15958 A11 2.12502 -0.00000 0.00002 -0.00002 0.00000 2.12503 A12 1.92423 -0.00000 -0.00002 -0.00001 -0.00003 1.92420 A13 2.21693 0.00000 -0.00001 0.00001 0.00000 2.21693 A14 2.14202 -0.00000 0.00003 -0.00000 0.00003 2.14205 A15 1.92406 0.00001 -0.00001 0.00001 -0.00000 1.92406 A16 1.88819 -0.00001 -0.00002 0.00001 -0.00001 1.88818 A17 1.90409 0.00000 0.00001 0.00003 0.00004 1.90413 A18 1.96314 -0.00000 -0.00000 0.00002 0.00002 1.96316 A19 1.87333 -0.00001 0.00002 -0.00005 -0.00003 1.87330 A20 1.91046 0.00000 0.00000 -0.00001 -0.00001 1.91045 A21 1.97939 0.00001 -0.00002 0.00002 0.00000 1.97940 A22 2.00572 0.00000 0.00001 0.00001 0.00002 2.00574 A23 2.00192 -0.00001 0.00003 0.00003 0.00006 2.00198 A24 2.11748 -0.00001 0.00002 -0.00002 0.00001 2.11748 A25 2.10860 -0.00000 -0.00003 0.00000 -0.00003 2.10857 A26 2.03221 -0.00000 0.00001 -0.00012 -0.00011 2.03210 A27 2.14739 0.00000 -0.00001 -0.00008 -0.00010 2.14729 A28 1.94754 -0.00000 -0.00002 0.00001 -0.00001 1.94753 A29 2.07656 -0.00001 -0.00007 0.00003 -0.00004 2.07652 A30 2.10619 0.00001 0.00008 0.00016 0.00024 2.10643 A31 2.10007 0.00000 0.00000 0.00002 0.00003 2.10010 A32 2.08539 0.00000 -0.00002 0.00001 -0.00001 2.08538 A33 2.09763 -0.00000 0.00001 -0.00003 -0.00002 2.09761 A34 2.10967 0.00001 0.00001 -0.00000 0.00001 2.10968 A35 2.07432 -0.00001 0.00000 -0.00001 -0.00001 2.07431 A36 2.08167 0.00000 -0.00001 0.00001 0.00000 2.08168 A37 2.01760 -0.00002 -0.00009 -0.00001 -0.00010 2.01749 A38 2.06530 0.00000 0.00005 -0.00001 0.00005 2.06535 A39 2.18081 0.00001 0.00002 0.00003 0.00005 2.18086 A40 2.15331 0.00002 0.00015 0.00002 0.00017 2.15348 A41 2.06063 -0.00001 0.00005 -0.00001 0.00004 2.06067 A42 2.12905 0.00001 0.00005 -0.00001 0.00004 2.12909 A43 2.08497 -0.00000 -0.00013 0.00003 -0.00010 2.08488 A44 2.18394 -0.00001 -0.00002 -0.00003 -0.00005 2.18389 A45 2.03216 0.00000 0.00001 -0.00003 -0.00002 2.03214 A46 2.12852 0.00000 -0.00009 -0.00000 -0.00009 2.12843 A47 1.93495 -0.00000 0.00004 0.00004 0.00008 1.93503 A48 1.94953 0.00000 0.00004 -0.00001 0.00003 1.94955 A49 1.99287 -0.00000 -0.00002 -0.00000 -0.00002 1.99285 A50 2.19243 -0.00001 -0.00000 -0.00002 -0.00002 2.19241 A51 2.09782 0.00001 0.00002 0.00002 0.00004 2.09786 A52 1.93217 -0.00001 0.00000 -0.00002 -0.00002 1.93215 A53 2.10015 0.00000 -0.00007 -0.00000 -0.00008 2.10008 A54 2.25086 0.00001 0.00007 0.00002 0.00010 2.25096 A55 1.99651 0.00001 -0.00002 0.00002 -0.00001 1.99650 A56 2.07843 0.00000 -0.00003 0.00001 -0.00003 2.07841 A57 2.20822 -0.00001 0.00006 -0.00003 0.00003 2.20826 A58 2.11657 -0.00001 0.00004 -0.00003 0.00001 2.11657 A59 2.08746 0.00000 -0.00001 0.00002 0.00001 2.08746 A60 2.07916 0.00001 -0.00003 0.00002 -0.00001 2.07915 A61 2.10660 -0.00000 0.00001 -0.00001 0.00001 2.10661 A62 2.10119 0.00000 0.00003 -0.00000 0.00003 2.10122 A63 2.07537 0.00000 -0.00004 0.00001 -0.00003 2.07534 A64 2.08712 -0.00000 0.00001 -0.00001 0.00000 2.08712 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00002 0.00001 -0.00000 2.09379 A67 2.10000 0.00001 -0.00002 0.00002 -0.00000 2.09999 A68 2.09092 -0.00000 0.00001 -0.00001 -0.00000 2.09092 A69 2.09227 -0.00001 0.00001 -0.00001 0.00001 2.09228 A70 2.08732 -0.00000 0.00001 -0.00001 0.00000 2.08733 A71 2.09334 0.00000 -0.00001 0.00001 0.00000 2.09334 A72 2.10252 0.00000 -0.00000 -0.00000 -0.00001 2.10252 A73 2.10616 -0.00000 0.00001 -0.00001 0.00000 2.10616 A74 2.07832 0.00000 -0.00001 0.00001 0.00000 2.07832 A75 2.09871 -0.00000 -0.00000 -0.00001 -0.00001 2.09870 A76 3.14180 -0.00001 -0.00004 -0.00008 -0.00011 3.14168 A77 3.14163 -0.00000 -0.00001 -0.00001 -0.00002 3.14161 D1 0.00858 0.00000 -0.00001 0.00003 0.00002 0.00860 D2 3.13770 0.00000 -0.00001 0.00001 -0.00000 3.13770 D3 -0.00914 -0.00000 0.00007 -0.00002 0.00005 -0.00909 D4 3.13112 -0.00000 0.00033 -0.00003 0.00030 3.13142 D5 -0.89803 0.00000 -0.00016 -0.00003 -0.00019 -0.89821 D6 1.64438 0.00000 -0.00012 -0.00003 -0.00014 1.64424 D7 2.86408 -0.00000 -0.00012 -0.00011 -0.00022 2.86386 D8 -0.00675 0.00000 0.00001 0.00000 0.00002 -0.00673 D9 3.13459 -0.00000 0.00001 -0.00001 0.00000 3.13459 D10 0.00547 0.00000 -0.00002 0.00002 0.00000 0.00547 D11 -3.13119 -0.00000 0.00003 -0.00008 -0.00005 -3.13124 D12 -0.00138 0.00000 -0.00001 0.00004 0.00003 -0.00135 D13 3.13373 0.00000 -0.00002 -0.00001 -0.00003 3.13370 D14 0.00513 -0.00000 0.00000 -0.00003 -0.00003 0.00510 D15 -3.13621 -0.00000 0.00000 -0.00001 -0.00001 -3.13622 D16 -0.00275 -0.00000 0.00002 -0.00004 -0.00002 -0.00277 D17 3.13416 0.00000 -0.00003 0.00006 0.00003 3.13419 D18 -3.13700 -0.00000 0.00003 0.00002 0.00005 -3.13695 D19 -0.00009 0.00000 -0.00002 0.00012 0.00010 0.00001 D20 -0.82815 0.00000 0.00026 0.00014 0.00040 -0.82775 D21 -2.98140 0.00000 0.00028 0.00011 0.00039 -2.98101 D22 1.22481 0.00000 0.00029 0.00010 0.00039 1.22520 D23 2.30543 0.00000 0.00025 0.00008 0.00033 2.30576 D24 0.15219 -0.00000 0.00027 0.00004 0.00032 0.15250 D25 -1.92479 -0.00000 0.00028 0.00004 0.00031 -1.92447 D26 -0.00543 -0.00000 -0.00005 -0.00004 -0.00009 -0.00552 D27 -3.13530 0.00000 -0.00005 -0.00002 -0.00007 -3.13536 D28 -0.00191 0.00000 0.00011 0.00002 0.00013 -0.00178 D29 -3.13778 0.00000 -0.00004 0.00002 -0.00002 -3.13780 D30 1.20793 0.00000 -0.00011 0.00001 -0.00010 1.20783 D31 -1.29174 -0.00000 -0.00015 -0.00001 -0.00016 -1.29190 D32 -2.59614 0.00001 -0.00013 0.00010 -0.00003 -2.59617 D33 -2.96628 0.00000 -0.00014 0.00004 -0.00011 -2.96639 D34 0.81722 -0.00000 -0.00018 0.00002 -0.00016 0.81706 D35 -0.48717 0.00001 -0.00016 0.00012 -0.00003 -0.48721 D36 -0.86394 -0.00000 -0.00013 0.00000 -0.00013 -0.86406 D37 2.91957 -0.00001 -0.00017 -0.00001 -0.00018 2.91939 D38 1.61517 0.00000 -0.00014 0.00009 -0.00005 1.61512 D39 -0.03988 -0.00000 0.00012 -0.00010 0.00002 -0.03987 D40 -2.56071 0.00000 0.00015 0.00025 0.00040 -2.56031 D41 2.45088 0.00000 0.00015 -0.00008 0.00007 2.45095 D42 -0.06995 0.00001 0.00018 0.00027 0.00045 -0.06950 D43 0.07400 0.00000 -0.00011 0.00009 -0.00003 0.07397 D44 2.66972 -0.00000 -0.00004 -0.00007 -0.00011 2.66961 D45 -2.39720 -0.00001 -0.00008 0.00000 -0.00008 -2.39728 D46 0.19851 -0.00001 -0.00001 -0.00015 -0.00016 0.19835 D47 -2.87086 0.00000 -0.00013 0.00051 0.00038 -2.87048 D48 0.28577 -0.00000 -0.00006 0.00050 0.00045 0.28622 D49 -0.28127 -0.00000 -0.00016 0.00018 0.00002 -0.28125 D50 2.87536 -0.00000 -0.00009 0.00017 0.00008 2.87544 D51 2.29850 0.00001 -0.00015 0.00056 0.00042 2.29892 D52 -0.82805 0.00001 -0.00008 0.00056 0.00048 -0.82757 D53 0.06292 -0.00000 0.00028 -0.00059 -0.00031 0.06261 D54 3.06734 -0.00000 0.00010 -0.00053 -0.00043 3.06692 D55 -2.48415 0.00000 0.00030 -0.00022 0.00008 -2.48407 D56 0.52027 0.00000 0.00013 -0.00016 -0.00003 0.52024 D57 1.23009 -0.00000 0.00034 -0.00057 -0.00022 1.22986 D58 -2.04868 -0.00000 0.00017 -0.00051 -0.00034 -2.04901 D59 -0.20619 0.00000 0.00007 -0.00019 -0.00011 -0.20630 D60 -2.55816 -0.00000 0.00006 -0.00021 -0.00015 -2.55831 D61 2.32162 0.00001 0.00005 0.00018 0.00023 2.32185 D62 -0.03035 0.00001 0.00004 0.00016 0.00019 -0.03016 D63 3.13403 -0.00000 0.00002 -0.00006 -0.00004 3.13400 D64 -0.20992 -0.00000 0.00005 -0.00009 -0.00004 -0.20996 D65 -0.02271 -0.00000 -0.00005 -0.00005 -0.00010 -0.02281 D66 2.91653 -0.00000 -0.00002 -0.00009 -0.00011 2.91642 D67 -2.83359 -0.00000 0.00007 -0.00007 0.00001 -2.83358 D68 0.50824 -0.00000 0.00014 -0.00011 0.00004 0.50828 D69 0.50624 -0.00000 0.00005 -0.00003 0.00001 0.50625 D70 -2.43512 -0.00000 0.00012 -0.00008 0.00004 -2.43508 D71 -0.27058 0.00000 -0.00006 0.00005 -0.00001 -0.27059 D72 2.65576 0.00000 -0.00013 0.00009 -0.00004 2.65571 D73 2.74685 -0.00000 -0.00021 0.00011 -0.00010 2.74675 D74 -0.25200 -0.00000 -0.00003 0.00005 0.00002 -0.25198 D75 -0.11347 -0.00000 0.00076 0.00004 0.00080 -0.11267 D76 3.01496 -0.00001 0.00075 0.00002 0.00078 3.01574 D77 1.20591 0.00000 0.00068 0.00015 0.00083 1.20674 D78 -1.94885 0.00000 0.00067 0.00013 0.00081 -1.94804 D79 -2.73106 0.00000 0.00069 0.00020 0.00089 -2.73017 D80 0.39736 0.00000 0.00069 0.00018 0.00087 0.39823 D81 0.00833 0.00000 -0.00011 0.00000 -0.00011 0.00821 D82 -3.13949 0.00000 0.00004 0.00000 0.00005 -3.13944 D83 -3.13179 -0.00000 -0.00040 0.00002 -0.00039 -3.13218 D84 0.00358 0.00000 -0.00025 0.00002 -0.00023 0.00335 D85 -3.05465 -0.00000 -0.00324 -0.00000 -0.00324 -3.05789 D86 0.08824 -0.00000 -0.00322 0.00001 -0.00321 0.08503 D87 0.09343 -0.00000 -0.00340 -0.00001 -0.00341 0.09002 D88 -3.04687 -0.00000 -0.00338 0.00000 -0.00338 -3.05024 D89 -3.13514 -0.00000 -0.00018 0.00001 -0.00017 -3.13531 D90 0.01249 -0.00000 -0.00041 -0.00001 -0.00042 0.01207 D91 0.00516 -0.00000 -0.00020 -0.00000 -0.00020 0.00496 D92 -3.13040 -0.00000 -0.00043 -0.00002 -0.00045 -3.13085 D93 3.13630 0.00000 0.00014 -0.00000 0.00013 3.13644 D94 -0.00414 0.00000 0.00011 -0.00001 0.00011 -0.00403 D95 -0.00402 0.00000 0.00016 0.00001 0.00016 -0.00386 D96 3.13872 0.00000 0.00014 0.00000 0.00014 3.13886 D97 -0.00263 0.00000 0.00010 0.00000 0.00010 -0.00253 D98 -3.14133 -0.00000 -0.00001 -0.00001 -0.00003 -3.14135 D99 3.13301 0.00000 0.00033 0.00002 0.00035 3.13336 D100 -0.00568 0.00000 0.00021 0.00001 0.00022 -0.00546 D101 -0.00109 -0.00000 0.00003 -0.00000 0.00003 -0.00105 D102 -3.14103 0.00000 -0.00002 -0.00000 -0.00002 -3.14105 D103 3.13762 0.00000 0.00015 0.00001 0.00016 3.13778 D104 -0.00232 0.00000 0.00009 0.00001 0.00011 -0.00221 D105 0.00221 0.00000 -0.00007 0.00001 -0.00007 0.00214 D106 -3.14057 -0.00000 -0.00006 -0.00000 -0.00006 -3.14063 D107 -3.14104 -0.00000 -0.00002 0.00000 -0.00001 -3.14105 D108 -0.00063 -0.00000 -0.00000 -0.00001 -0.00001 -0.00063 D109 0.00038 -0.00000 -0.00002 -0.00001 -0.00003 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00001 -0.00001 3.14080 D111 -3.14003 0.00000 -0.00004 0.00000 -0.00004 -3.14006 D112 0.00041 0.00000 -0.00002 0.00000 -0.00001 0.00039 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010362 0.000006 NO RMS Displacement 0.001787 0.000004 NO Predicted change in Energy=-3.057038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646495 5.300996 7.296642 2 9 0 -1.111751 7.922227 3.843444 3 9 0 3.889128 9.620160 3.883659 4 8 0 3.114983 5.624478 4.903508 5 1 0 3.256760 5.387678 3.965318 6 7 0 5.256007 7.457102 0.950084 7 7 0 4.349074 6.053162 2.457729 8 7 0 4.951167 7.088238 3.081932 9 7 0 2.054374 7.542528 8.479286 10 7 0 -0.391591 9.413582 15.446208 11 6 0 4.555125 6.320311 1.180707 12 6 0 5.483448 7.914456 2.169690 13 6 0 4.939623 7.173180 4.534337 14 6 0 3.539849 6.926907 5.063162 15 6 0 2.419785 8.005369 4.927397 16 6 0 1.063739 7.509592 4.595342 17 6 0 0.117387 8.360712 4.155597 18 6 0 0.346226 9.791946 4.257707 19 6 0 1.633917 10.180248 4.203535 20 6 0 2.659327 9.344540 4.365598 21 6 0 3.075726 7.577629 6.296635 22 6 0 2.296286 6.917692 7.364754 23 6 0 1.008689 5.522667 8.872082 24 6 0 1.323697 6.764973 9.351090 25 6 0 0.953242 7.318307 10.667470 26 6 0 0.297885 6.535341 11.627380 27 6 0 -0.051225 7.069346 12.857401 28 6 0 0.257425 8.404731 13.143987 29 6 0 0.915225 9.196577 12.196618 30 6 0 1.258661 8.651848 10.968321 31 6 0 -0.102106 8.963504 14.419245 32 1 0 4.186826 5.673286 0.397837 33 1 0 6.011415 8.818168 2.437580 34 1 0 0.834476 6.458784 4.722334 35 1 0 -0.484924 10.428020 4.557073 36 1 0 3.703036 8.371585 6.689614 37 1 0 0.444307 4.734157 9.347890 38 1 0 0.060463 5.497700 11.419900 39 1 0 -0.557904 6.459952 13.597075 40 1 0 1.152014 10.229603 12.425387 41 1 0 1.767589 9.255692 10.226652 42 1 0 5.326425 8.148007 4.820230 43 1 0 5.584703 6.391022 4.943562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138419 0.000000 3 F 5.944160 5.281418 0.000000 4 O 2.826339 4.926324 4.195815 0.000000 5 H 3.701107 5.051998 4.280241 0.977945 0.000000 6 N 7.612895 7.009722 3.892691 4.855106 4.167870 7 N 5.593279 5.935842 3.868890 2.772830 1.977080 8 N 5.646138 6.167205 2.860302 2.971919 2.557986 9 N 2.566998 5.626682 5.366811 4.194043 5.144417 10 N 9.353212 11.720363 12.331251 11.738905 12.701544 11 C 6.848635 6.462955 4.317234 4.051844 3.210859 12 C 6.916503 6.804275 2.896372 4.281049 3.816677 13 C 4.688294 6.136573 2.741283 2.421585 2.518696 14 C 3.349151 4.910780 2.960884 1.379247 1.911708 15 C 3.677626 3.695080 2.419898 2.480425 2.911774 16 C 3.537587 2.338455 3.597751 2.802896 3.115894 17 C 4.643942 1.341822 3.985749 4.126976 4.327910 18 C 5.576241 2.406898 3.566732 5.044885 5.287180 19 C 5.777074 3.573096 2.345633 4.841339 5.065482 20 C 5.095792 4.064068 1.349311 3.786268 4.021680 21 C 2.868062 4.865373 3.264354 2.399405 3.203701 22 C 1.743725 5.002343 4.685989 2.898344 3.849626 23 C 1.714044 5.961657 7.068998 4.494043 5.398924 24 C 2.543263 6.132276 6.680294 4.928531 5.885594 25 C 3.989063 7.155155 7.741966 6.384782 7.345227 26 C 4.700813 8.031201 9.076252 7.346847 8.293327 27 C 6.077117 9.116114 10.127244 8.681989 9.635347 28 C 6.764180 9.413159 10.020988 9.154285 10.116649 29 C 6.302386 8.689541 8.839050 8.413577 9.367220 30 C 4.985966 7.544208 7.619017 7.028006 7.980556 31 C 8.197746 10.674793 11.285376 10.585273 11.547861 32 H 7.361073 6.708566 5.274220 4.631663 3.697772 33 H 7.418458 7.315644 2.690435 4.966867 4.657292 34 H 2.937161 2.588805 4.475329 2.435078 2.754597 35 H 6.191491 2.679772 4.498717 6.012767 6.305190 36 H 3.745178 5.611129 3.076841 3.329050 4.065052 37 H 2.444214 6.548591 8.099237 5.260962 6.108115 38 H 4.422154 8.040840 9.404695 7.197884 8.111672 39 H 6.774807 9.878174 11.140622 9.474504 10.414998 40 H 7.130197 9.170516 8.990235 9.035435 9.972310 41 H 4.923337 7.128399 6.698308 6.583088 7.508893 42 H 5.270672 6.515766 2.260580 3.356428 3.554407 43 H 4.715361 6.956820 3.798119 2.586254 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184895 1.350382 0.000000 9 N 8.182092 6.613850 6.142412 0.000000 10 N 15.679948 14.229087 13.668490 7.617190 0.000000 11 C 1.355255 1.320837 2.088354 7.811327 15.412425 12 C 1.322249 2.198679 1.340949 7.190819 14.595526 13 C 3.609374 2.432178 1.454932 4.901398 12.349501 14 C 4.488175 2.864709 2.437851 3.775650 11.377496 15 C 4.915666 3.692225 3.264164 3.600509 10.978720 16 C 5.555698 4.181389 4.192857 4.008424 11.112355 17 C 6.123499 5.110256 5.112473 4.807872 11.351013 18 C 6.363789 5.765520 5.467903 5.079309 11.219184 19 C 5.578531 5.239539 4.671474 5.041468 11.449373 20 C 4.687313 4.162737 3.462835 4.531627 11.493163 21 C 5.775271 4.322340 3.753811 2.410053 9.955285 22 C 7.085118 5.388900 5.041829 1.300432 8.874911 23 C 9.194553 7.251450 7.177742 2.308156 7.766539 24 C 9.301559 7.561614 7.250199 1.377869 6.863513 25 C 10.628294 8.973969 8.577687 2.459861 5.388422 26 C 11.808356 10.036291 9.745943 3.743016 4.831469 27 C 13.042287 11.337920 10.981078 4.881120 3.509019 28 C 13.212687 11.681934 11.180757 5.072657 2.596002 29 C 12.180012 10.794367 10.188789 4.225174 3.509230 30 C 10.852247 9.419873 8.847294 2.838846 4.832705 31 C 14.573843 13.090491 12.553360 6.477089 1.158026 32 H 2.151773 2.100901 3.129006 8.564534 16.168030 33 H 2.153087 3.226305 2.128843 7.334006 14.511286 34 H 5.897155 4.200639 4.475967 4.096016 11.190869 35 H 7.402365 6.849392 6.548380 5.491616 10.936683 36 H 6.015829 4.868398 4.027428 2.570671 9.722637 37 H 10.054354 8.028780 8.069431 3.351677 7.732090 38 H 11.851160 9.950942 9.796454 4.099294 5.634682 39 H 13.955008 12.179037 11.887508 5.847027 3.488679 40 H 12.498484 11.270229 10.564179 4.858635 3.489121 41 H 10.072671 8.790702 8.116653 2.463831 5.650730 42 H 3.931964 3.305300 2.070171 4.945869 12.132963 43 H 4.146376 2.796480 2.086419 5.127430 12.456225 11 12 13 14 15 11 C 0.000000 12 C 2.093125 0.000000 13 C 3.481675 2.537083 0.000000 14 C 4.058596 3.622845 1.516467 0.000000 15 C 4.629987 4.123013 2.682651 1.560787 0.000000 16 C 5.026321 5.057819 3.890935 2.586407 1.481525 17 C 5.718979 5.739127 4.980726 3.820042 2.454177 18 C 6.263785 5.854556 5.294691 4.365368 2.817799 19 C 5.707019 4.908078 4.481025 3.867269 2.423153 20 C 4.783674 3.852636 3.153256 2.665870 1.471862 21 C 5.471946 4.789807 2.596803 1.469798 1.577350 22 C 6.610723 6.175777 3.881206 2.616077 2.671891 23 C 8.507097 8.406318 6.082143 4.783988 4.869860 24 C 8.797443 8.378385 6.036776 4.829480 4.723246 25 C 10.196481 9.648337 7.316257 6.184820 5.964163 26 C 11.282877 10.873817 8.500813 7.331617 7.180056 27 C 12.574764 12.065404 9.705294 8.582905 8.358647 28 C 12.881580 12.164985 9.877538 8.846356 8.505742 29 C 11.952911 11.092870 8.888221 7.932607 7.518261 30 C 10.587735 9.788180 7.558578 6.561262 6.185379 31 C 14.280587 13.503721 11.239915 10.244406 9.867783 32 H 1.080357 3.137441 4.463969 4.873951 5.392398 33 H 3.152745 1.080374 2.872475 4.071754 4.445181 34 H 5.138631 5.499810 4.171083 2.766650 2.224226 35 H 7.326337 6.902105 6.326153 5.358425 3.800489 36 H 5.939852 4.879400 2.758721 2.181529 2.210487 37 H 9.279957 9.329191 7.023318 5.722712 5.843296 38 H 11.212482 10.991627 8.603744 7.386263 7.348973 39 H 13.428654 13.007637 10.623781 9.478254 9.296142 40 H 12.381703 11.371039 9.271266 8.414982 7.923024 41 H 9.910396 8.973358 6.841134 5.935131 5.483682 42 H 4.145059 2.665439 1.087032 2.177603 2.912110 43 H 3.901809 3.166302 1.093328 2.117287 3.552898 16 17 18 19 20 16 C 0.000000 17 C 1.346612 0.000000 18 C 2.416187 1.453005 0.000000 19 C 2.758808 2.369151 1.346054 0.000000 20 C 2.442482 2.733766 2.358442 1.332719 0.000000 21 C 2.635739 3.734841 4.063323 3.637789 2.650333 22 C 3.088553 4.138671 4.660237 4.590894 3.875090 23 C 4.716079 5.576213 6.321238 6.624146 6.135122 24 C 4.820702 5.567290 6.005045 6.185278 5.770026 25 C 6.076144 6.647537 6.897276 7.101865 6.835930 26 C 7.140395 7.693640 8.057288 8.377577 8.136430 27 C 8.348567 8.798719 9.029133 9.349161 9.199691 28 C 8.633119 8.989589 8.994344 9.218399 9.149453 29 C 7.787642 8.123623 7.981512 8.085389 8.024255 30 C 6.477469 6.913789 6.867657 6.945441 6.785105 31 C 9.999105 10.283677 10.205105 10.433358 10.432954 32 H 5.544795 6.156570 6.827310 6.427550 5.617338 33 H 5.554080 6.156331 6.029550 4.912876 3.902667 34 H 1.082998 2.110150 3.400622 3.841556 3.432918 35 H 3.304095 2.190371 1.088587 2.162375 3.331202 36 H 3.477771 4.390699 4.381754 3.705820 2.727090 37 H 5.538362 6.341821 7.176407 7.585478 7.140391 38 H 7.185323 7.808341 8.355790 8.745167 8.444848 39 H 9.206664 9.654554 9.957079 10.338437 10.192723 40 H 8.289502 8.541231 8.218992 8.236110 8.247153 41 H 5.937669 6.354673 6.159233 6.095130 5.929169 42 H 4.316091 5.255575 5.274595 4.259687 2.958343 43 H 4.670287 5.864479 6.283178 5.524002 4.197039 21 22 23 24 25 21 C 0.000000 22 C 1.477809 0.000000 23 C 3.889529 2.424055 0.000000 24 C 3.613822 2.216931 1.368211 0.000000 25 C 4.865838 3.587784 2.539845 1.475219 0.000000 26 C 6.100787 4.723323 3.020333 2.507293 1.401412 27 C 7.285590 5.975197 4.404361 3.778527 2.422134 28 C 7.450714 6.306170 5.207673 4.267530 2.792421 29 C 6.488340 5.517931 4.955692 3.765179 2.422321 30 C 5.126434 4.131545 3.774716 2.485954 1.400759 31 C 8.831537 7.726802 6.621498 5.705492 4.230396 32 H 6.297371 7.325341 9.051855 9.463088 10.891626 33 H 5.004949 6.456859 8.791497 8.601566 9.775776 34 H 2.958622 3.054484 4.257591 4.664598 6.008122 35 H 4.881499 5.285887 6.701691 6.298541 7.005397 36 H 1.085502 2.132735 4.487650 3.914832 4.949151 37 H 4.931517 3.482885 1.080125 2.213041 2.945867 38 H 6.298076 4.843501 2.718664 2.735273 2.162826 39 H 8.230971 6.870062 5.065399 4.654229 3.406306 40 H 6.949477 6.155333 5.899302 4.635131 3.406674 41 H 4.469021 3.733125 4.043051 2.677187 2.147311 42 H 2.751500 4.143672 6.477095 6.201879 7.348697 43 H 3.087687 4.117431 6.093211 6.141849 7.421146 26 27 28 29 30 26 C 0.000000 27 C 1.385637 0.000000 28 C 2.407561 1.400232 0.000000 29 C 2.790576 2.428121 1.399010 0.000000 30 C 2.415999 2.790831 2.407709 1.386864 0.000000 31 C 3.721623 2.455561 1.437975 2.455474 3.722592 32 H 11.915101 13.234455 13.614893 12.740808 11.365788 33 H 11.059301 12.181406 12.161681 11.016042 9.766775 34 H 6.926287 8.205886 8.662791 7.960337 6.633387 35 H 8.108944 8.964609 8.853240 7.863810 6.877425 36 H 6.272828 7.337022 7.316575 6.227327 4.935672 37 H 2.908913 4.244446 5.283785 5.315092 4.317091 38 H 1.084489 2.132827 3.385572 3.874996 3.404152 39 H 2.148897 1.084068 2.156899 3.408886 3.874876 40 H 3.874781 3.409054 2.155652 1.084227 2.150285 41 H 3.394463 3.874149 3.393460 2.147274 1.083378 42 H 8.615346 9.730300 9.749133 8.658481 7.389153 43 H 8.523186 9.739233 9.984082 9.070942 7.753948 31 32 33 34 35 31 C 0.000000 32 H 15.027320 0.000000 33 H 13.452010 4.168928 0.000000 34 H 10.058871 5.527796 6.130864 0.000000 35 H 9.977664 7.856971 7.020420 4.186044 0.000000 36 H 8.635778 6.863040 4.858791 3.969588 5.129879 37 H 6.626053 9.746377 9.768533 4.952005 7.499032 38 H 4.586316 11.770454 11.274813 6.810300 8.467815 39 H 2.674226 14.048174 13.162502 8.983304 9.872817 40 H 2.674191 13.214843 11.196527 8.582362 8.039234 41 H 4.599888 10.737409 8.880942 6.244271 6.212269 42 H 11.057806 5.194275 2.568141 4.800070 6.248159 43 H 11.346631 4.809660 3.514693 4.755859 7.299802 36 37 38 39 40 36 H 0.000000 37 H 5.560272 0.000000 38 H 6.625946 2.241330 0.000000 39 H 8.338043 4.694503 2.459349 0.000000 40 H 6.546681 6.338120 4.959173 4.301970 0.000000 41 H 4.127740 4.792450 4.296583 4.958208 2.482311 42 H 2.485956 7.482591 8.849301 10.700835 8.921724 43 H 3.242221 6.969002 8.559101 10.612241 9.505848 41 42 43 41 H 0.000000 42 H 6.566710 0.000000 43 H 7.119532 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277998 0.0637817 0.0619043 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4215559741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.003202 -0.002179 0.001445 Rot= 1.000000 0.000044 -0.000012 -0.000118 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2471 2414. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371242 A.U. after 7 cycles NFock= 7 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 0.000000245 -0.000000953 -0.000005472 2 9 0.000002519 0.000005968 0.000001402 3 9 0.000006256 0.000000191 -0.000001413 4 8 0.000000709 0.000007385 0.000008647 5 1 0.000002670 0.000004400 0.000004338 6 7 0.000006499 0.000004942 -0.000002619 7 7 -0.000005299 0.000002776 0.000000087 8 7 0.000008641 -0.000002857 0.000002271 9 7 0.000003227 0.000007984 0.000004503 10 7 -0.000002419 -0.000000320 0.000009492 11 6 0.000010297 0.000012602 -0.000001708 12 6 -0.000013211 0.000002970 -0.000018903 13 6 0.000006096 0.000006778 -0.000001819 14 6 -0.000010228 -0.000044533 0.000005169 15 6 0.000014125 0.000038681 0.000012931 16 6 0.000002686 -0.000004372 -0.000001272 17 6 -0.000002841 -0.000009725 -0.000000280 18 6 -0.000003945 0.000017561 -0.000002444 19 6 0.000003188 0.000000095 0.000007256 20 6 -0.000012277 -0.000015932 0.000000913 21 6 -0.000003024 0.000003431 -0.000025266 22 6 -0.000003871 -0.000003883 0.000003827 23 6 -0.000003630 -0.000008154 0.000001229 24 6 0.000002015 -0.000000837 -0.000003412 25 6 -0.000002025 -0.000005605 -0.000002889 26 6 -0.000004964 -0.000009480 0.000004696 27 6 -0.000003801 -0.000012316 -0.000000499 28 6 -0.000001221 0.000003693 0.000008234 29 6 0.000004216 0.000001610 -0.000007148 30 6 0.000002780 0.000012439 0.000007001 31 6 0.000003727 -0.000011314 -0.000017897 32 1 -0.000000221 0.000002386 0.000004504 33 1 0.000001197 -0.000003250 0.000003023 34 1 -0.000000015 0.000004570 -0.000000377 35 1 -0.000002777 -0.000003360 -0.000001585 36 1 -0.000000570 -0.000004997 0.000004411 37 1 0.000001602 0.000000082 -0.000003342 38 1 0.000000614 0.000002067 0.000000059 39 1 0.000000100 -0.000002678 -0.000001443 40 1 -0.000000256 -0.000002690 0.000000653 41 1 -0.000001391 -0.000002639 0.000002877 42 1 -0.000000876 0.000001640 0.000000352 43 1 -0.000004547 0.000005646 0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044533 RMS 0.000008214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018165 RMS 0.000004344 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.41D-08 DEPred=-3.06D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.22D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00176 0.00274 0.00800 0.01010 Eigenvalues --- 0.01356 0.01458 0.01543 0.01686 0.01790 Eigenvalues --- 0.01804 0.01873 0.01877 0.02006 0.02074 Eigenvalues --- 0.02096 0.02144 0.02150 0.02180 0.02182 Eigenvalues --- 0.02205 0.02207 0.02215 0.02280 0.02390 Eigenvalues --- 0.02406 0.02458 0.02517 0.02536 0.02584 Eigenvalues --- 0.02812 0.03230 0.04373 0.04872 0.05646 Eigenvalues --- 0.05807 0.05970 0.06483 0.06695 0.07039 Eigenvalues --- 0.08455 0.08629 0.09240 0.10408 0.12523 Eigenvalues --- 0.12938 0.15373 0.15798 0.15871 0.15986 Eigenvalues --- 0.15996 0.16001 0.16005 0.16065 0.16125 Eigenvalues --- 0.16425 0.16876 0.17789 0.20500 0.20842 Eigenvalues --- 0.22006 0.22440 0.22870 0.22961 0.23718 Eigenvalues --- 0.23864 0.24100 0.24269 0.24606 0.24691 Eigenvalues --- 0.25012 0.25476 0.26028 0.26471 0.27715 Eigenvalues --- 0.29811 0.30269 0.30679 0.31069 0.32511 Eigenvalues --- 0.33350 0.34117 0.34420 0.34862 0.34968 Eigenvalues --- 0.35081 0.35193 0.35265 0.35294 0.35421 Eigenvalues --- 0.35440 0.35520 0.35575 0.35720 0.35895 Eigenvalues --- 0.35980 0.36150 0.37973 0.40062 0.41925 Eigenvalues --- 0.42498 0.43567 0.45745 0.45976 0.46556 Eigenvalues --- 0.46700 0.47770 0.48270 0.48889 0.50253 Eigenvalues --- 0.50566 0.51592 0.51849 0.53667 0.53837 Eigenvalues --- 0.55021 0.56961 0.57118 0.58611 0.63274 Eigenvalues --- 0.64400 0.68720 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.06846944D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36908 -0.48774 0.01603 0.10263 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030052 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00001 -0.00000 -0.00001 3.29516 R2 3.23907 -0.00000 0.00001 -0.00000 0.00000 3.23908 R3 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54983 0.00001 0.00000 0.00000 0.00001 2.54984 R5 1.84805 -0.00001 0.00000 -0.00001 -0.00000 1.84804 R6 2.60640 -0.00001 -0.00001 -0.00002 -0.00003 2.60636 R7 2.56106 -0.00000 -0.00001 -0.00000 -0.00001 2.56105 R8 2.49869 -0.00001 0.00000 -0.00000 -0.00000 2.49869 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00001 2.49603 R11 2.53403 0.00001 0.00000 0.00001 0.00001 2.53403 R12 2.74942 0.00001 0.00001 0.00001 0.00001 2.74944 R13 2.45746 0.00000 0.00000 0.00001 0.00001 2.45747 R14 2.60379 0.00000 0.00001 -0.00000 0.00001 2.60380 R15 2.18835 0.00001 0.00000 0.00000 0.00001 2.18836 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00001 2.04161 R18 2.86571 0.00001 0.00001 0.00001 0.00002 2.86572 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06609 -0.00001 -0.00001 -0.00000 -0.00001 2.06608 R21 2.94946 0.00001 0.00005 0.00005 0.00011 2.94957 R22 2.77752 -0.00001 -0.00001 -0.00000 -0.00001 2.77751 R23 2.79968 0.00000 -0.00001 0.00001 0.00000 2.79968 R24 2.78142 -0.00001 -0.00000 -0.00002 -0.00002 2.78140 R25 2.98076 -0.00000 -0.00005 -0.00004 -0.00009 2.98067 R26 2.54473 0.00000 0.00001 -0.00000 0.00001 2.54473 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00001 2.04656 R28 2.74578 0.00001 -0.00000 0.00001 0.00001 2.74579 R29 2.54367 0.00000 0.00000 -0.00000 -0.00000 2.54367 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51847 0.00000 -0.00001 0.00000 -0.00000 2.51847 R32 2.79265 0.00000 0.00001 0.00001 0.00002 2.79268 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58554 0.00001 0.00000 0.00001 0.00001 2.58555 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R36 2.78776 0.00000 0.00000 0.00000 0.00000 2.78776 R37 2.64828 0.00001 0.00000 0.00001 0.00001 2.64829 R38 2.64705 0.00001 0.00001 0.00000 0.00002 2.64707 R39 2.61847 -0.00000 -0.00001 -0.00000 -0.00001 2.61847 R40 2.04939 -0.00000 -0.00000 -0.00001 -0.00001 2.04938 R41 2.64605 0.00001 0.00001 0.00000 0.00001 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00001 0.00000 0.00000 0.00001 2.64375 R44 2.71738 -0.00001 -0.00001 -0.00001 -0.00002 2.71736 R45 2.62079 -0.00001 -0.00001 -0.00000 -0.00001 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04729 -0.00000 -0.00000 -0.00000 -0.00001 2.04728 A1 1.55365 -0.00000 0.00001 -0.00000 0.00001 1.55366 A2 1.87030 -0.00001 -0.00001 0.00001 0.00000 1.87030 A3 1.79480 -0.00001 0.00001 -0.00001 -0.00000 1.79479 A4 1.79499 -0.00000 0.00001 -0.00001 0.00000 1.79499 A5 1.91219 -0.00001 -0.00000 -0.00000 -0.00001 1.91219 A6 2.09746 0.00001 0.00000 -0.00000 -0.00000 2.09746 A7 2.27351 0.00000 -0.00000 0.00001 0.00001 2.27352 A8 1.94956 -0.00001 -0.00000 -0.00001 -0.00001 1.94955 A9 1.99858 0.00001 -0.00001 0.00001 0.00000 1.99858 A10 2.15958 0.00000 0.00002 0.00001 0.00002 2.15960 A11 2.12503 -0.00001 -0.00001 -0.00002 -0.00003 2.12500 A12 1.92420 0.00001 -0.00001 0.00001 0.00000 1.92420 A13 2.21693 -0.00000 0.00000 0.00000 0.00001 2.21694 A14 2.14205 -0.00001 0.00000 -0.00001 -0.00001 2.14204 A15 1.92406 0.00002 0.00000 0.00003 0.00003 1.92409 A16 1.88818 -0.00001 0.00000 -0.00000 -0.00000 1.88818 A17 1.90413 -0.00000 0.00001 -0.00000 0.00001 1.90414 A18 1.96316 -0.00001 0.00001 -0.00001 -0.00001 1.96315 A19 1.87330 -0.00001 -0.00002 -0.00001 -0.00003 1.87327 A20 1.91045 0.00000 -0.00000 -0.00001 -0.00001 1.91044 A21 1.97940 0.00001 0.00001 0.00004 0.00004 1.97944 A22 2.00574 0.00001 0.00000 0.00003 0.00003 2.00577 A23 2.00198 -0.00000 0.00001 -0.00000 0.00001 2.00199 A24 2.11748 -0.00001 -0.00000 -0.00004 -0.00004 2.11744 A25 2.10857 -0.00000 -0.00000 -0.00003 -0.00003 2.10854 A26 2.03210 -0.00000 -0.00005 -0.00003 -0.00008 2.03202 A27 2.14729 0.00001 -0.00003 0.00000 -0.00003 2.14726 A28 1.94753 -0.00000 0.00000 -0.00001 -0.00001 1.94752 A29 2.07652 -0.00000 0.00001 0.00001 0.00002 2.07654 A30 2.10643 0.00001 0.00007 0.00004 0.00011 2.10653 A31 2.10010 0.00000 0.00001 0.00000 0.00001 2.10011 A32 2.08538 -0.00000 0.00000 0.00000 0.00001 2.08539 A33 2.09761 -0.00000 -0.00001 -0.00001 -0.00002 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 0.00000 2.10968 A35 2.07431 -0.00001 -0.00000 -0.00001 -0.00002 2.07429 A36 2.08168 0.00000 0.00000 0.00002 0.00002 2.08170 A37 2.01749 -0.00001 -0.00001 -0.00002 -0.00003 2.01746 A38 2.06535 -0.00000 0.00000 -0.00001 -0.00001 2.06534 A39 2.18086 0.00001 0.00001 0.00003 0.00004 2.18090 A40 2.15348 0.00000 0.00002 0.00002 0.00004 2.15351 A41 2.06067 -0.00001 -0.00000 0.00000 -0.00000 2.06067 A42 2.12909 -0.00000 0.00000 -0.00001 -0.00001 2.12908 A43 2.08488 0.00001 0.00000 0.00001 0.00001 2.08488 A44 2.18389 -0.00001 -0.00001 -0.00001 -0.00002 2.18387 A45 2.03214 0.00000 -0.00001 -0.00000 -0.00002 2.03212 A46 2.12843 0.00000 -0.00000 0.00003 0.00003 2.12845 A47 1.93503 -0.00000 0.00002 0.00002 0.00004 1.93508 A48 1.94955 0.00000 -0.00000 -0.00003 -0.00003 1.94952 A49 1.99285 0.00001 -0.00000 0.00001 0.00001 1.99286 A50 2.19241 -0.00001 -0.00001 -0.00000 -0.00001 2.19239 A51 2.09786 0.00000 0.00001 -0.00001 0.00001 2.09787 A52 1.93215 -0.00000 -0.00001 -0.00000 -0.00001 1.93214 A53 2.10008 -0.00000 -0.00000 -0.00001 -0.00001 2.10007 A54 2.25096 0.00000 0.00001 0.00001 0.00002 2.25098 A55 1.99650 0.00000 0.00001 0.00001 0.00001 1.99652 A56 2.07841 -0.00000 0.00000 -0.00001 -0.00001 2.07840 A57 2.20826 -0.00000 -0.00001 0.00000 -0.00001 2.20825 A58 2.11657 -0.00000 -0.00001 0.00000 -0.00001 2.11657 A59 2.08746 -0.00000 0.00001 -0.00001 -0.00000 2.08746 A60 2.07915 0.00000 0.00001 0.00000 0.00001 2.07916 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A63 2.07534 0.00000 0.00000 0.00000 0.00000 2.07535 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00001 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.09999 0.00000 0.00001 0.00001 0.00001 2.10000 A68 2.09092 -0.00000 -0.00000 -0.00001 -0.00001 2.09091 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A70 2.08733 -0.00000 -0.00000 -0.00000 -0.00001 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00001 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00001 -0.00000 0.00000 2.07833 A75 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00003 0.00001 -0.00003 3.14166 A77 3.14161 0.00000 -0.00001 0.00001 0.00000 3.14161 D1 0.00860 -0.00000 0.00001 0.00000 0.00001 0.00861 D2 3.13770 -0.00000 0.00000 -0.00005 -0.00005 3.13765 D3 -0.00909 0.00000 -0.00001 -0.00001 -0.00002 -0.00911 D4 3.13142 0.00000 -0.00001 0.00002 0.00002 3.13143 D5 -0.89821 0.00000 -0.00002 0.00012 0.00009 -0.89812 D6 1.64424 0.00000 -0.00002 0.00014 0.00013 1.64437 D7 2.86386 0.00000 -0.00005 0.00012 0.00007 2.86393 D8 -0.00673 -0.00000 0.00000 -0.00001 -0.00000 -0.00674 D9 3.13459 -0.00000 -0.00000 -0.00001 -0.00001 3.13458 D10 0.00547 0.00000 0.00001 0.00002 0.00003 0.00550 D11 -3.13124 -0.00000 -0.00003 -0.00004 -0.00007 -3.13131 D12 -0.00135 0.00000 0.00002 0.00003 0.00004 -0.00131 D13 3.13370 0.00000 -0.00000 -0.00001 -0.00002 3.13368 D14 0.00510 -0.00000 -0.00001 -0.00001 -0.00002 0.00508 D15 -3.13622 -0.00000 -0.00001 -0.00001 -0.00001 -3.13624 D16 -0.00277 -0.00000 -0.00002 -0.00003 -0.00005 -0.00282 D17 3.13419 0.00000 0.00002 0.00003 0.00005 3.13424 D18 -3.13695 -0.00000 0.00001 0.00001 0.00002 -3.13693 D19 0.00001 0.00000 0.00004 0.00007 0.00012 0.00012 D20 -0.82775 -0.00000 0.00008 -0.00005 0.00003 -0.82772 D21 -2.98101 -0.00000 0.00007 -0.00005 0.00002 -2.98099 D22 1.22520 0.00000 0.00006 -0.00004 0.00002 1.22522 D23 2.30576 -0.00000 0.00005 -0.00009 -0.00004 2.30572 D24 0.15250 -0.00000 0.00004 -0.00010 -0.00005 0.15245 D25 -1.92447 0.00000 0.00004 -0.00009 -0.00005 -1.92452 D26 -0.00552 0.00000 -0.00001 0.00001 -0.00001 -0.00553 D27 -3.13536 0.00000 -0.00000 0.00006 0.00006 -3.13531 D28 -0.00178 -0.00000 0.00001 -0.00002 -0.00001 -0.00179 D29 -3.13780 -0.00000 0.00000 -0.00003 -0.00002 -3.13782 D30 1.20783 0.00000 -0.00001 -0.00005 -0.00005 1.20778 D31 -1.29190 -0.00000 -0.00002 -0.00010 -0.00012 -1.29202 D32 -2.59617 0.00000 0.00002 -0.00004 -0.00001 -2.59618 D33 -2.96639 0.00000 0.00000 -0.00004 -0.00004 -2.96643 D34 0.81706 -0.00000 -0.00001 -0.00009 -0.00011 0.81695 D35 -0.48721 0.00000 0.00003 -0.00003 0.00001 -0.48720 D36 -0.86406 -0.00000 -0.00001 -0.00006 -0.00007 -0.86413 D37 2.91939 -0.00001 -0.00002 -0.00012 -0.00014 2.91925 D38 1.61512 -0.00000 0.00002 -0.00005 -0.00003 1.61509 D39 -0.03987 -0.00001 -0.00003 -0.00006 -0.00009 -0.03995 D40 -2.56031 -0.00000 0.00011 0.00002 0.00013 -2.56018 D41 2.45095 0.00000 -0.00002 0.00000 -0.00001 2.45094 D42 -0.06950 0.00000 0.00012 0.00008 0.00020 -0.06929 D43 0.07397 0.00000 0.00003 0.00003 0.00006 0.07404 D44 2.66961 -0.00001 -0.00003 -0.00007 -0.00010 2.66951 D45 -2.39728 -0.00000 0.00000 0.00001 0.00001 -2.39727 D46 0.19835 -0.00001 -0.00006 -0.00009 -0.00015 0.19820 D47 -2.87048 -0.00000 0.00019 0.00007 0.00025 -2.87022 D48 0.28622 -0.00000 0.00019 0.00004 0.00023 0.28645 D49 -0.28125 -0.00000 0.00005 0.00000 0.00006 -0.28120 D50 2.87544 -0.00000 0.00005 -0.00002 0.00004 2.87548 D51 2.29892 0.00001 0.00020 0.00008 0.00028 2.29920 D52 -0.82757 0.00000 0.00021 0.00006 0.00026 -0.82731 D53 0.06261 -0.00000 -0.00020 -0.00002 -0.00023 0.06238 D54 3.06692 -0.00000 -0.00020 -0.00006 -0.00026 3.06666 D55 -2.48407 0.00000 -0.00005 0.00006 0.00000 -2.48407 D56 0.52024 0.00000 -0.00005 0.00002 -0.00003 0.52021 D57 1.22986 -0.00000 -0.00019 -0.00001 -0.00020 1.22967 D58 -2.04901 -0.00000 -0.00018 -0.00005 -0.00023 -2.04924 D59 -0.20630 0.00000 -0.00007 -0.00004 -0.00011 -0.20641 D60 -2.55831 0.00000 -0.00008 -0.00005 -0.00014 -2.55845 D61 2.32185 0.00000 0.00008 0.00002 0.00010 2.32195 D62 -0.03016 0.00000 0.00006 0.00001 0.00007 -0.03009 D63 3.13400 -0.00000 -0.00002 -0.00000 -0.00002 3.13397 D64 -0.20996 -0.00000 -0.00003 0.00001 -0.00002 -0.20998 D65 -0.02281 0.00000 -0.00002 0.00002 -0.00000 -0.02281 D66 2.91642 0.00000 -0.00003 0.00003 -0.00000 2.91642 D67 -2.83358 -0.00000 -0.00002 -0.00004 -0.00006 -2.83364 D68 0.50828 -0.00000 -0.00003 -0.00003 -0.00006 0.50822 D69 0.50625 -0.00000 -0.00001 -0.00006 -0.00006 0.50619 D70 -2.43508 -0.00000 -0.00002 -0.00004 -0.00006 -2.43513 D71 -0.27059 0.00000 0.00001 0.00008 0.00010 -0.27049 D72 2.65571 0.00000 0.00002 0.00006 0.00008 2.65580 D73 2.74675 -0.00000 0.00002 -0.00010 -0.00008 2.74666 D74 -0.25198 -0.00000 0.00002 -0.00007 -0.00005 -0.25203 D75 -0.11267 -0.00000 0.00004 -0.00017 -0.00013 -0.11280 D76 3.01574 -0.00001 0.00003 -0.00023 -0.00020 3.01553 D77 1.20674 0.00000 0.00008 -0.00012 -0.00004 1.20669 D78 -1.94804 0.00000 0.00007 -0.00018 -0.00011 -1.94816 D79 -2.73017 0.00000 0.00010 -0.00008 0.00002 -2.73016 D80 0.39823 -0.00000 0.00009 -0.00014 -0.00005 0.39818 D81 0.00821 -0.00000 -0.00000 0.00002 0.00002 0.00823 D82 -3.13944 0.00000 0.00001 0.00003 0.00004 -3.13941 D83 -3.13218 -0.00000 -0.00000 -0.00002 -0.00002 -3.13220 D84 0.00335 -0.00000 0.00001 -0.00001 -0.00000 0.00335 D85 -3.05789 -0.00000 -0.00005 -0.00003 -0.00008 -3.05797 D86 0.08503 -0.00000 -0.00004 -0.00005 -0.00010 0.08493 D87 0.09002 -0.00000 -0.00005 -0.00004 -0.00009 0.08993 D88 -3.05024 -0.00000 -0.00005 -0.00006 -0.00011 -3.05036 D89 -3.13531 -0.00000 -0.00000 -0.00002 -0.00002 -3.13533 D90 0.01207 -0.00000 -0.00001 -0.00001 -0.00002 0.01205 D91 0.00496 0.00000 -0.00000 0.00000 -0.00000 0.00496 D92 -3.13085 0.00000 -0.00001 0.00002 0.00000 -3.13084 D93 3.13644 0.00000 0.00000 0.00001 0.00002 3.13645 D94 -0.00403 0.00000 0.00000 0.00001 0.00002 -0.00402 D95 -0.00386 -0.00000 0.00000 -0.00001 -0.00000 -0.00386 D96 3.13886 -0.00000 0.00000 -0.00001 -0.00000 3.13885 D97 -0.00253 -0.00000 0.00000 -0.00000 0.00000 -0.00253 D98 -3.14135 0.00000 -0.00000 0.00001 0.00001 -3.14135 D99 3.13336 -0.00000 0.00001 -0.00001 -0.00000 3.13336 D100 -0.00546 -0.00000 0.00001 -0.00000 0.00000 -0.00546 D101 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D102 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D103 3.13778 -0.00000 0.00001 -0.00001 -0.00000 3.13778 D104 -0.00221 -0.00000 0.00001 -0.00000 0.00000 -0.00221 D105 0.00214 -0.00000 0.00000 -0.00001 -0.00001 0.00213 D106 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D107 -3.14105 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 D109 0.00035 0.00000 -0.00000 0.00001 0.00001 0.00035 D110 3.14080 0.00000 -0.00000 0.00001 0.00001 3.14081 D111 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002062 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-9.078687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646198 5.301160 7.296586 2 9 0 -1.111723 7.922062 3.842803 3 9 0 3.889081 9.620147 3.883612 4 8 0 3.114869 5.624551 4.903591 5 1 0 3.256782 5.387681 3.965442 6 7 0 5.256239 7.457019 0.950225 7 7 0 4.349248 6.053117 2.457873 8 7 0 4.951228 7.088261 3.082073 9 7 0 2.054209 7.542631 8.479308 10 7 0 -0.391075 9.413276 15.446562 11 6 0 4.555415 6.320197 1.180852 12 6 0 5.483515 7.914472 2.169823 13 6 0 4.939515 7.173303 4.534477 14 6 0 3.539708 6.926973 5.063212 15 6 0 2.419626 8.005492 4.927386 16 6 0 1.063640 7.509636 4.595196 17 6 0 0.117345 8.360643 4.155102 18 6 0 0.346101 9.791913 4.256958 19 6 0 1.633803 10.180214 4.203020 20 6 0 2.659212 9.344570 4.365410 21 6 0 3.075492 7.577764 6.296608 22 6 0 2.296032 6.917834 7.364731 23 6 0 1.008471 5.522774 8.872069 24 6 0 1.323560 6.765048 9.351115 25 6 0 0.953225 7.318319 10.667557 26 6 0 0.297820 6.535339 11.627431 27 6 0 -0.051156 7.069272 12.857516 28 6 0 0.257681 8.404600 13.144200 29 6 0 0.915526 9.196461 12.196870 30 6 0 1.258830 8.651804 10.968512 31 6 0 -0.101699 8.963290 14.419526 32 1 0 4.187227 5.673083 0.398007 33 1 0 6.011439 8.818204 2.437718 34 1 0 0.834363 6.458854 4.722348 35 1 0 -0.485152 10.428010 4.555982 36 1 0 3.702830 8.371676 6.689627 37 1 0 0.444109 4.734244 9.347864 38 1 0 0.060261 5.497751 11.419865 39 1 0 -0.557866 6.459875 13.597165 40 1 0 1.152456 10.229437 12.425722 41 1 0 1.767795 9.255650 10.226874 42 1 0 5.326230 8.148171 4.820344 43 1 0 5.584594 6.391222 4.943837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138470 0.000000 3 F 5.944120 5.281402 0.000000 4 O 2.826305 4.926247 4.195778 0.000000 5 H 3.701079 5.051928 4.280218 0.977942 0.000000 6 N 7.612912 7.009581 3.892686 4.855153 4.167916 7 N 5.593306 5.935756 3.868874 2.772887 1.977132 8 N 5.646156 6.167116 2.860257 2.971968 2.558019 9 N 2.567001 5.627101 5.366866 4.194017 5.144412 10 N 9.353186 11.721360 12.331438 11.738838 12.701512 11 C 6.848663 6.462849 4.317243 4.051899 3.210915 12 C 6.916510 6.804123 2.896311 4.281088 3.816708 13 C 4.688294 6.136492 2.741183 2.421613 2.518697 14 C 3.349120 4.910745 2.960862 1.379228 1.911692 15 C 3.677596 3.695092 2.419892 2.480486 2.911890 16 C 3.537548 2.338460 3.597740 2.802890 3.115952 17 C 4.644002 1.341825 3.985731 4.126934 4.327880 18 C 5.576419 2.406890 3.566735 5.044909 5.287183 19 C 5.777150 3.573082 2.345630 4.841324 5.065459 20 C 5.095797 4.064062 1.349315 3.786264 4.021695 21 C 2.868059 4.865436 3.264323 2.399393 3.203696 22 C 1.743721 5.002524 4.685989 2.898324 3.849620 23 C 1.714046 5.961990 7.069023 4.494005 5.398902 24 C 2.543256 6.132763 6.680350 4.928487 5.885572 25 C 3.989058 7.155821 7.742066 6.384736 7.345209 26 C 4.700801 8.031826 9.076339 7.346789 8.293289 27 C 6.077102 9.116858 10.127358 8.681926 9.635309 28 C 6.764164 9.414037 10.021134 9.154225 10.116621 29 C 6.302383 8.690470 8.839220 8.413534 9.367214 30 C 4.985971 7.545049 7.619168 7.027973 7.980558 31 C 8.197719 10.675737 11.285534 10.585201 11.547824 32 H 7.361084 6.708458 5.274244 4.631695 3.697807 33 H 7.418459 7.315516 2.690376 4.966898 4.657313 34 H 2.937011 2.588789 4.475328 2.435080 2.754711 35 H 6.191781 2.679737 4.498738 6.012836 6.305214 36 H 3.745157 5.611281 3.076863 3.329011 4.065018 37 H 2.444208 6.548930 8.099255 5.260909 6.108075 38 H 4.422135 8.041312 9.404740 7.197815 8.111615 39 H 6.774792 9.878883 11.140726 9.474438 10.414952 40 H 7.130198 9.171530 8.990439 9.035402 9.972318 41 H 4.923349 7.129267 6.698484 6.583072 7.508915 42 H 5.270661 6.515670 2.260437 3.356442 3.554402 43 H 4.715360 6.956753 3.798000 2.586300 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350381 0.000000 9 N 8.182141 6.613890 6.142420 0.000000 10 N 15.680016 14.229104 13.668450 7.617176 0.000000 11 C 1.355252 1.320840 2.088356 7.811392 15.412508 12 C 1.322247 2.198676 1.340953 7.190828 14.595514 13 C 3.609387 2.432183 1.454939 4.901335 12.349344 14 C 4.488217 2.864747 2.437892 3.775639 11.377465 15 C 4.915793 3.692386 3.264278 3.600544 10.978841 16 C 5.555761 4.181485 4.192904 4.008571 11.112704 17 C 6.123398 5.110212 5.112414 4.808258 11.351811 18 C 6.363621 5.765456 5.467841 5.079876 11.220251 19 C 5.578397 5.239476 4.671403 5.041847 11.450134 20 C 4.687311 4.162761 3.462834 4.531795 11.493516 21 C 5.775297 4.322371 3.753829 2.410069 9.955293 22 C 7.085156 5.388942 5.041852 1.300435 8.874896 23 C 9.194588 7.251481 7.177753 2.308171 7.766512 24 C 9.301599 7.561642 7.250196 1.377872 6.863495 25 C 10.628345 8.973998 8.577677 2.459861 5.388402 26 C 11.808393 10.036304 9.745926 3.743022 4.831446 27 C 13.042330 11.337932 10.981052 4.881120 3.508997 28 C 13.212742 11.681952 11.180722 5.072645 2.595994 29 C 12.180086 10.794403 10.188765 4.225165 3.509233 30 C 10.852321 9.419917 8.847282 2.838843 4.832697 31 C 14.573895 13.090499 12.553312 6.477067 1.158029 32 H 2.151781 2.100887 3.128999 8.564602 16.168146 33 H 2.153088 3.226297 2.128836 7.334001 14.511249 34 H 5.897308 4.200820 4.476074 4.096016 11.191027 35 H 7.402152 6.849319 6.548325 5.492381 10.938157 36 H 6.015847 4.868400 4.027419 2.570647 9.722598 37 H 10.054374 8.028793 8.069427 3.351694 7.732076 38 H 11.851173 9.950938 9.796432 4.099298 5.634655 39 H 13.955043 12.179042 11.887479 5.847030 3.488649 40 H 12.498575 11.270277 10.564158 4.858628 3.489138 41 H 10.072763 8.790763 8.116651 2.463830 5.650727 42 H 3.931974 3.305301 2.070175 4.945787 12.132789 43 H 4.146406 2.796501 2.086429 5.127272 12.455869 11 12 13 14 15 11 C 0.000000 12 C 2.093119 0.000000 13 C 3.481684 2.537096 0.000000 14 C 4.058640 3.622878 1.516476 0.000000 15 C 4.630155 4.123089 2.682678 1.560845 0.000000 16 C 5.026431 5.057828 3.890914 2.586397 1.481527 17 C 5.718920 5.739005 4.980665 3.820032 2.454191 18 C 6.263670 5.854394 5.294675 4.365438 2.817849 19 C 5.706930 4.907928 4.480972 3.867296 2.423146 20 C 4.783704 3.852592 3.153214 2.665890 1.471852 21 C 5.471984 4.789812 2.596782 1.469792 1.577301 22 C 6.610775 6.175792 3.881186 2.616066 2.671877 23 C 8.507145 8.406328 6.082110 4.783965 4.869884 24 C 8.797499 8.378387 6.036705 4.829456 4.723286 25 C 10.196549 9.648338 7.316161 6.184798 5.964235 26 C 11.282926 10.873812 8.500725 7.331588 7.180112 27 C 12.574820 12.065394 9.705184 8.582874 8.358721 28 C 12.881652 12.164972 9.877399 8.846324 8.505841 29 C 11.953006 11.092867 8.888078 7.932590 7.518385 30 C 10.587831 9.788184 7.558453 6.561250 6.185496 31 C 14.280656 13.503698 11.239755 10.244366 9.867885 32 H 1.080354 3.137439 4.463965 4.873979 5.392572 33 H 3.152738 1.080371 2.872476 4.071785 4.445231 34 H 5.138837 5.499893 4.171092 2.766625 2.224228 35 H 7.326182 6.901928 6.326183 5.358548 3.800561 36 H 5.939871 4.879396 2.758652 2.181513 2.210474 37 H 9.279988 9.329188 7.023274 5.722677 5.843317 38 H 11.212503 10.991611 8.603672 7.386221 7.348990 39 H 13.428700 13.007624 10.623676 9.478219 9.296206 40 H 12.381817 11.371042 9.271112 8.414974 7.923174 41 H 9.910511 8.973372 6.841007 5.935134 5.483826 42 H 4.145064 2.665449 1.087031 2.177606 2.912072 43 H 3.901835 3.166334 1.093323 2.117272 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416207 1.453010 0.000000 19 C 2.758781 2.369130 1.346054 0.000000 20 C 2.442465 2.733757 2.358466 1.332718 0.000000 21 C 2.635715 3.734913 4.063520 3.637900 2.650361 22 C 3.088583 4.138852 4.660559 4.591087 3.875161 23 C 4.716175 5.576503 6.321671 6.624409 6.135230 24 C 4.820864 5.567713 6.005645 6.185667 5.770195 25 C 6.076377 6.648098 6.898047 7.102384 6.836165 26 C 7.140592 7.694154 8.058007 8.378056 8.136639 27 C 8.348809 8.799320 9.029960 9.349724 9.199942 28 C 8.633424 8.990301 8.995306 9.219068 9.149757 29 C 7.787989 8.124391 7.982544 8.086119 8.024596 30 C 6.477793 6.914501 6.868615 6.946115 6.785422 31 C 9.999429 10.284433 10.206122 10.434071 10.433276 32 H 5.544919 6.156516 6.827189 6.427467 5.617378 33 H 5.554078 6.156226 6.029411 4.912745 3.902625 34 H 1.082995 2.110139 3.400628 3.841526 3.432905 35 H 3.304119 2.190368 1.088585 2.162395 3.331244 36 H 3.477797 4.390858 4.382074 3.706061 2.727204 37 H 5.538453 6.342107 7.176834 7.585735 7.140492 38 H 7.185441 7.808726 8.356361 8.745533 8.444993 39 H 9.206884 9.655122 9.957866 10.338969 10.192956 40 H 8.289894 8.542072 8.220117 8.236925 8.247541 41 H 5.938030 6.355426 6.160251 6.095866 5.929527 42 H 4.316027 5.255490 5.274559 4.259613 2.958262 43 H 4.670271 5.864430 6.283177 5.523950 4.196987 21 22 23 24 25 21 C 0.000000 22 C 1.477820 0.000000 23 C 3.889545 2.424062 0.000000 24 C 3.613833 2.216927 1.368215 0.000000 25 C 4.865853 3.587782 2.539845 1.475221 0.000000 26 C 6.100802 4.723321 3.020320 2.507294 1.401417 27 C 7.285603 5.975191 4.404345 3.778524 2.422132 28 C 7.450721 6.306157 5.207659 4.267520 2.792409 29 C 6.488353 5.517926 4.955696 3.765180 2.422321 30 C 5.126452 4.131546 3.774730 2.485963 1.400768 31 C 8.831535 7.726780 6.621473 5.705472 4.230373 32 H 6.297401 7.325386 9.051896 9.463146 10.891705 33 H 5.004948 6.456866 8.791497 8.601553 9.775758 34 H 2.958532 3.054395 4.257551 4.664606 6.008188 35 H 4.881789 5.286340 6.702302 6.299367 7.006458 36 H 1.085501 2.132721 4.487635 3.914805 4.949123 37 H 4.931526 3.482887 1.080123 2.213054 2.945884 38 H 6.298083 4.843493 2.718639 2.735269 2.162827 39 H 8.230984 6.870058 5.065383 4.654228 3.406306 40 H 6.949495 6.155331 5.899310 4.635135 3.406676 41 H 4.469046 3.733133 4.043073 2.677200 2.147319 42 H 2.751461 4.143637 6.477053 6.201796 7.348586 43 H 3.087631 4.117364 6.093120 6.141682 7.420920 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407559 1.400239 0.000000 29 C 2.790590 2.428139 1.399014 0.000000 30 C 2.416017 2.790844 2.407702 1.386857 0.000000 31 C 3.721607 2.455551 1.437965 2.455466 3.722574 32 H 11.915156 13.234523 13.614991 12.740934 11.365908 33 H 11.059283 12.181380 12.161644 11.016009 9.766751 34 H 6.926319 8.205955 8.662914 7.960500 6.633533 35 H 8.109952 8.965765 8.854574 7.865226 6.878730 36 H 6.272809 7.336997 7.316533 6.227284 4.935632 37 H 2.908912 4.244444 5.283790 5.315116 4.317123 38 H 1.084484 2.132822 3.385569 3.875006 3.404165 39 H 2.148894 1.084067 2.156908 3.408902 3.874888 40 H 3.874795 3.409072 2.155659 1.084227 2.150279 41 H 3.394478 3.874159 3.393453 2.147265 1.083375 42 H 8.615251 9.730181 9.748975 8.658311 7.389002 43 H 8.522979 9.738980 9.983769 9.070614 7.753655 31 32 33 34 35 31 C 0.000000 32 H 15.027420 0.000000 33 H 13.451960 4.168928 0.000000 34 H 10.059009 5.528025 6.130921 0.000000 35 H 9.979075 7.856794 7.020272 4.186048 0.000000 36 H 8.635727 6.863056 4.858785 3.969531 5.130316 37 H 6.626046 9.746399 9.768522 4.951966 7.499642 38 H 4.586300 11.770470 11.274791 6.810263 8.468638 39 H 2.674220 14.048229 13.162475 8.983355 9.873924 40 H 2.674189 13.214996 11.196496 8.582566 8.040771 41 H 4.599870 10.737555 8.880925 6.244452 6.213632 42 H 11.057627 5.194272 2.568145 4.800027 6.248177 43 H 11.346283 4.809671 3.514694 4.755873 7.299857 36 37 38 39 40 36 H 0.000000 37 H 5.560252 0.000000 38 H 6.625927 2.241311 0.000000 39 H 8.338021 4.694498 2.459349 0.000000 40 H 6.546638 6.338147 4.959182 4.301986 0.000000 41 H 4.127698 4.792486 4.296593 4.958218 2.482304 42 H 2.485880 7.482542 8.849227 10.700724 8.921537 43 H 3.242070 6.968903 8.558942 10.612003 9.505490 41 42 43 41 H 0.000000 42 H 6.566546 0.000000 43 H 7.119226 1.780133 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277857 0.0637794 0.0619030 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054161501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000196 0.000100 -0.000087 Rot= 1.000000 -0.000002 -0.000002 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2348 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3313 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 6 cycles NFock= 6 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 -0.000001917 -0.000002208 -0.000004002 2 9 0.000003323 0.000004382 0.000001475 3 9 0.000003631 0.000003285 -0.000000763 4 8 0.000002175 0.000005428 0.000002924 5 1 0.000001737 0.000002898 0.000001863 6 7 0.000005513 0.000007136 -0.000002788 7 7 -0.000002540 0.000000920 0.000000256 8 7 0.000001709 0.000000486 0.000003028 9 7 0.000001548 0.000001406 0.000001913 10 7 -0.000000575 -0.000001598 0.000004046 11 6 0.000005260 0.000008503 0.000004480 12 6 -0.000005783 -0.000002549 -0.000013083 13 6 0.000002818 0.000002786 -0.000001825 14 6 -0.000008478 -0.000023386 0.000002397 15 6 0.000010553 0.000019030 0.000002211 16 6 -0.000000515 0.000000064 -0.000000070 17 6 -0.000003340 -0.000006493 -0.000000748 18 6 0.000001293 0.000007875 -0.000000132 19 6 0.000002486 0.000005053 0.000003419 20 6 -0.000010765 -0.000010316 0.000001967 21 6 -0.000001601 0.000002425 -0.000010946 22 6 0.000000478 -0.000001943 0.000004129 23 6 0.000001656 -0.000002967 -0.000002697 24 6 -0.000000678 0.000000263 -0.000000762 25 6 -0.000000931 -0.000003068 -0.000001304 26 6 -0.000001205 -0.000004029 -0.000000217 27 6 -0.000001512 -0.000004763 0.000000888 28 6 -0.000000168 0.000000316 0.000003223 29 6 0.000001385 -0.000001262 -0.000001902 30 6 0.000000466 0.000002651 0.000002629 31 6 -0.000000546 -0.000008033 -0.000005875 32 1 0.000000149 0.000003068 0.000001366 33 1 0.000000027 0.000000272 0.000002243 34 1 0.000000102 0.000002296 -0.000000815 35 1 -0.000001477 -0.000001170 -0.000000148 36 1 -0.000001193 -0.000001644 0.000003444 37 1 0.000000521 0.000000168 -0.000001730 38 1 -0.000000207 -0.000000541 -0.000000671 39 1 -0.000000243 -0.000002353 -0.000000846 40 1 -0.000000527 -0.000002825 0.000001332 41 1 -0.000000718 -0.000002391 0.000001142 42 1 -0.000000924 0.000000823 0.000000700 43 1 -0.000000984 0.000002001 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023386 RMS 0.000004445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007858 RMS 0.000002171 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.28D-08 DEPred=-9.08D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.91D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00173 0.00268 0.00839 0.00959 Eigenvalues --- 0.01353 0.01471 0.01550 0.01714 0.01791 Eigenvalues --- 0.01794 0.01868 0.01877 0.02016 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02161 0.02180 Eigenvalues --- 0.02182 0.02205 0.02209 0.02221 0.02368 Eigenvalues --- 0.02429 0.02483 0.02517 0.02536 0.02588 Eigenvalues --- 0.02802 0.03231 0.04348 0.04835 0.05650 Eigenvalues --- 0.05804 0.05951 0.06488 0.06690 0.07046 Eigenvalues --- 0.08162 0.08571 0.09193 0.10564 0.12424 Eigenvalues --- 0.12888 0.15299 0.15822 0.15863 0.15967 Eigenvalues --- 0.15994 0.15998 0.16003 0.16010 0.16082 Eigenvalues --- 0.16546 0.17054 0.17791 0.20127 0.20772 Eigenvalues --- 0.22002 0.22451 0.22811 0.22891 0.23740 Eigenvalues --- 0.23850 0.24119 0.24311 0.24609 0.24748 Eigenvalues --- 0.25021 0.25523 0.26006 0.26427 0.27779 Eigenvalues --- 0.29787 0.30055 0.30741 0.31085 0.32506 Eigenvalues --- 0.33331 0.34148 0.34372 0.34426 0.34976 Eigenvalues --- 0.35028 0.35102 0.35249 0.35293 0.35397 Eigenvalues --- 0.35434 0.35451 0.35585 0.35652 0.35876 Eigenvalues --- 0.35984 0.36031 0.37251 0.39884 0.41903 Eigenvalues --- 0.42490 0.43099 0.45752 0.46064 0.46477 Eigenvalues --- 0.46801 0.47665 0.48146 0.49024 0.49804 Eigenvalues --- 0.50545 0.51308 0.51881 0.52315 0.53759 Eigenvalues --- 0.55117 0.56226 0.57551 0.58565 0.61404 Eigenvalues --- 0.64470 0.67751 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.52215469D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31715 -0.14717 -0.16999 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039714 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00001 0.00000 -0.00000 3.29515 R2 3.23908 -0.00000 0.00000 -0.00001 -0.00000 3.23908 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00001 0.00001 2.54984 R5 1.84804 -0.00000 0.00000 -0.00001 -0.00000 1.84804 R6 2.60636 -0.00001 -0.00001 -0.00002 -0.00003 2.60633 R7 2.56105 -0.00000 -0.00001 0.00000 -0.00000 2.56105 R8 2.49869 -0.00001 -0.00000 -0.00001 -0.00001 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53403 0.00001 0.00000 0.00000 0.00001 2.53404 R12 2.74944 0.00000 0.00001 -0.00000 0.00000 2.74944 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60380 -0.00000 0.00001 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86572 0.00001 0.00001 0.00000 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94957 0.00000 0.00005 0.00001 0.00007 2.94964 R22 2.77751 -0.00000 -0.00000 -0.00001 -0.00001 2.77750 R23 2.79968 0.00000 0.00000 -0.00000 0.00000 2.79968 R24 2.78140 -0.00001 -0.00000 -0.00002 -0.00002 2.78137 R25 2.98067 0.00000 -0.00006 0.00002 -0.00004 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74579 0.00000 0.00000 0.00000 0.00001 2.74580 R29 2.54367 0.00000 -0.00001 0.00001 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51847 0.00000 -0.00001 0.00001 0.00000 2.51848 R32 2.79268 0.00000 0.00001 -0.00000 0.00001 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 0.00000 0.00000 0.00000 0.00001 2.78777 R37 2.64829 0.00000 0.00001 -0.00000 0.00001 2.64830 R38 2.64707 0.00000 0.00001 -0.00000 0.00001 2.64708 R39 2.61847 0.00000 -0.00001 0.00000 -0.00000 2.61846 R40 2.04938 -0.00000 -0.00000 -0.00000 -0.00001 2.04937 R41 2.64607 0.00000 0.00001 -0.00000 0.00001 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R44 2.71736 -0.00000 -0.00001 -0.00000 -0.00001 2.71735 R45 2.62078 -0.00000 -0.00001 0.00000 -0.00001 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55366 -0.00000 0.00001 -0.00001 -0.00000 1.55366 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79479 -0.00001 0.00001 -0.00002 -0.00001 1.79478 A4 1.79499 -0.00000 0.00001 -0.00001 -0.00000 1.79499 A5 1.91219 -0.00000 -0.00000 -0.00000 -0.00001 1.91218 A6 2.09746 0.00000 0.00001 -0.00001 -0.00000 2.09746 A7 2.27352 0.00000 -0.00000 0.00001 0.00001 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99858 0.00001 -0.00001 0.00002 0.00001 1.99859 A10 2.15960 -0.00000 0.00002 -0.00001 0.00001 2.15961 A11 2.12500 -0.00000 -0.00001 -0.00001 -0.00002 2.12498 A12 1.92420 0.00001 -0.00000 0.00002 0.00001 1.92421 A13 2.21694 -0.00000 0.00000 0.00000 0.00001 2.21694 A14 2.14204 -0.00001 0.00000 -0.00002 -0.00002 2.14202 A15 1.92409 0.00001 0.00001 0.00001 0.00002 1.92411 A16 1.88818 -0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00001 -0.00000 0.00001 1.90415 A18 1.96315 -0.00000 0.00000 -0.00001 -0.00001 1.96314 A19 1.87327 -0.00000 -0.00001 0.00000 -0.00001 1.87326 A20 1.91044 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97944 0.00000 0.00001 0.00001 0.00003 1.97947 A22 2.00577 0.00000 0.00001 0.00001 0.00003 2.00580 A23 2.00199 -0.00000 0.00001 -0.00000 0.00001 2.00200 A24 2.11744 -0.00001 -0.00001 -0.00003 -0.00004 2.11740 A25 2.10854 -0.00000 -0.00002 -0.00001 -0.00002 2.10852 A26 2.03202 -0.00000 -0.00004 0.00001 -0.00004 2.03199 A27 2.14726 0.00001 -0.00003 0.00003 0.00001 2.14727 A28 1.94752 -0.00000 -0.00000 -0.00001 -0.00001 1.94751 A29 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A30 2.10653 0.00000 0.00007 -0.00002 0.00006 2.10659 A31 2.10011 0.00000 0.00001 -0.00001 0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00001 2.08539 A33 2.09759 -0.00000 -0.00001 0.00000 -0.00001 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07429 -0.00000 -0.00001 -0.00001 -0.00002 2.07427 A36 2.08170 0.00000 0.00001 0.00001 0.00001 2.08171 A37 2.01746 -0.00000 -0.00003 0.00002 -0.00001 2.01746 A38 2.06534 -0.00000 0.00001 -0.00002 -0.00002 2.06532 A39 2.18090 0.00000 0.00002 0.00000 0.00003 2.18092 A40 2.15351 -0.00000 0.00004 -0.00005 -0.00001 2.15351 A41 2.06067 -0.00000 0.00001 -0.00000 0.00000 2.06067 A42 2.12908 -0.00000 0.00000 -0.00002 -0.00002 2.12906 A43 2.08488 0.00000 -0.00001 0.00003 0.00002 2.08490 A44 2.18387 -0.00000 -0.00002 -0.00001 -0.00002 2.18385 A45 2.03212 0.00000 -0.00001 0.00002 0.00001 2.03213 A46 2.12845 0.00000 -0.00001 0.00002 0.00001 2.12847 A47 1.93508 -0.00000 0.00003 -0.00000 0.00002 1.93510 A48 1.94952 -0.00000 -0.00001 -0.00002 -0.00002 1.94949 A49 1.99286 0.00000 -0.00000 0.00001 0.00001 1.99286 A50 2.19239 -0.00000 -0.00001 -0.00000 -0.00001 2.19239 A51 2.09787 0.00000 0.00001 -0.00000 0.00000 2.09787 A52 1.93214 0.00000 -0.00001 0.00001 0.00000 1.93214 A53 2.10007 -0.00000 -0.00002 -0.00000 -0.00002 2.10005 A54 2.25098 -0.00000 0.00002 -0.00001 0.00001 2.25099 A55 1.99652 -0.00000 0.00000 -0.00001 -0.00000 1.99651 A56 2.07840 -0.00000 -0.00001 0.00000 -0.00000 2.07840 A57 2.20825 0.00000 0.00000 0.00000 0.00001 2.20825 A58 2.11657 0.00000 -0.00000 0.00000 0.00000 2.11657 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10122 0.00000 0.00000 0.00000 0.00001 2.10123 A63 2.07535 -0.00000 -0.00000 -0.00000 -0.00001 2.07534 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09091 -0.00000 -0.00000 -0.00000 -0.00001 2.09090 A69 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A74 2.07833 -0.00000 0.00000 -0.00001 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A76 3.14166 0.00000 -0.00003 0.00003 -0.00000 3.14166 A77 3.14161 0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00861 -0.00000 0.00001 -0.00001 0.00000 0.00862 D2 3.13765 -0.00000 -0.00002 0.00004 0.00002 3.13767 D3 -0.00911 0.00000 0.00000 0.00002 0.00002 -0.00909 D4 3.13143 0.00000 0.00006 0.00001 0.00006 3.13150 D5 -0.89812 0.00000 -0.00000 0.00009 0.00009 -0.89803 D6 1.64437 0.00000 0.00002 0.00008 0.00010 1.64446 D7 2.86393 0.00000 -0.00001 0.00009 0.00008 2.86401 D8 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13456 D10 0.00550 0.00000 0.00001 0.00001 0.00002 0.00552 D11 -3.13131 -0.00000 -0.00003 -0.00000 -0.00003 -3.13134 D12 -0.00131 0.00000 0.00002 0.00000 0.00002 -0.00129 D13 3.13368 0.00000 -0.00001 0.00001 -0.00000 3.13368 D14 0.00508 -0.00000 -0.00001 0.00000 -0.00001 0.00507 D15 -3.13624 -0.00000 -0.00001 0.00001 -0.00000 -3.13624 D16 -0.00282 -0.00000 -0.00002 -0.00001 -0.00003 -0.00284 D17 3.13424 0.00000 0.00002 0.00000 0.00002 3.13426 D18 -3.13693 -0.00000 0.00001 -0.00001 -0.00000 -3.13693 D19 0.00012 0.00000 0.00005 -0.00001 0.00005 0.00017 D20 -0.82772 -0.00000 0.00008 -0.00008 -0.00001 -0.82772 D21 -2.98099 -0.00000 0.00007 -0.00008 -0.00000 -2.98100 D22 1.22522 0.00000 0.00007 -0.00008 -0.00000 1.22522 D23 2.30572 -0.00000 0.00004 -0.00007 -0.00003 2.30569 D24 0.15245 0.00000 0.00004 -0.00007 -0.00003 0.15242 D25 -1.92452 0.00000 0.00004 -0.00007 -0.00003 -1.92455 D26 -0.00553 0.00000 -0.00002 -0.00001 -0.00002 -0.00555 D27 -3.13531 -0.00000 0.00001 -0.00005 -0.00004 -3.13535 D28 -0.00179 0.00000 0.00002 0.00002 0.00004 -0.00175 D29 -3.13782 0.00000 -0.00001 0.00002 0.00001 -3.13781 D30 1.20778 0.00000 -0.00003 0.00001 -0.00003 1.20775 D31 -1.29202 -0.00000 -0.00007 0.00000 -0.00006 -1.29209 D32 -2.59618 0.00000 -0.00001 0.00001 0.00000 -2.59618 D33 -2.96643 0.00000 -0.00003 0.00001 -0.00002 -2.96645 D34 0.81695 -0.00000 -0.00006 0.00000 -0.00006 0.81690 D35 -0.48720 0.00000 -0.00000 0.00001 0.00001 -0.48719 D36 -0.86413 0.00000 -0.00004 0.00000 -0.00004 -0.86417 D37 2.91925 -0.00000 -0.00007 0.00000 -0.00007 2.91918 D38 1.61509 0.00000 -0.00002 0.00001 -0.00001 1.61508 D39 -0.03995 -0.00000 -0.00002 0.00000 -0.00002 -0.03997 D40 -2.56018 -0.00000 0.00011 -0.00005 0.00006 -2.56013 D41 2.45094 0.00000 0.00001 0.00001 0.00002 2.45095 D42 -0.06929 0.00000 0.00014 -0.00005 0.00009 -0.06920 D43 0.07404 0.00000 0.00002 0.00001 0.00003 0.07406 D44 2.66951 -0.00000 -0.00005 -0.00001 -0.00006 2.66945 D45 -2.39727 -0.00000 -0.00001 -0.00000 -0.00001 -2.39728 D46 0.19820 -0.00000 -0.00008 -0.00002 -0.00010 0.19811 D47 -2.87022 -0.00000 0.00014 -0.00006 0.00009 -2.87013 D48 0.28645 -0.00000 0.00015 -0.00007 0.00008 0.28654 D49 -0.28120 0.00000 0.00002 0.00001 0.00003 -0.28117 D50 2.87548 0.00000 0.00003 -0.00001 0.00002 2.87550 D51 2.29920 0.00000 0.00016 -0.00005 0.00011 2.29931 D52 -0.82731 0.00000 0.00017 -0.00006 0.00011 -0.82720 D53 0.06238 -0.00000 -0.00012 0.00002 -0.00010 0.06228 D54 3.06666 0.00000 -0.00015 0.00009 -0.00007 3.06659 D55 -2.48407 -0.00000 0.00001 -0.00003 -0.00002 -2.48408 D56 0.52021 0.00000 -0.00001 0.00003 0.00002 0.52023 D57 1.22967 0.00000 -0.00010 0.00002 -0.00008 1.22958 D58 -2.04924 0.00000 -0.00013 0.00008 -0.00005 -2.04929 D59 -0.20641 0.00000 -0.00005 0.00002 -0.00003 -0.20644 D60 -2.55845 0.00000 -0.00007 0.00003 -0.00004 -2.55849 D61 2.32195 0.00000 0.00007 -0.00003 0.00004 2.32199 D62 -0.03009 0.00000 0.00006 -0.00002 0.00003 -0.03006 D63 3.13397 0.00000 -0.00001 0.00001 -0.00000 3.13397 D64 -0.20998 -0.00000 -0.00001 0.00000 -0.00001 -0.20999 D65 -0.02281 0.00000 -0.00002 0.00002 0.00000 -0.02281 D66 2.91642 0.00000 -0.00002 0.00001 -0.00001 2.91642 D67 -2.83364 -0.00000 -0.00002 -0.00003 -0.00005 -2.83369 D68 0.50822 -0.00000 -0.00001 -0.00006 -0.00007 0.50815 D69 0.50619 -0.00000 -0.00002 -0.00002 -0.00004 0.50615 D70 -2.43513 -0.00000 -0.00001 -0.00005 -0.00006 -2.43520 D71 -0.27049 0.00000 0.00003 0.00006 0.00008 -0.27041 D72 2.65580 0.00000 0.00002 0.00008 0.00010 2.65590 D73 2.74666 -0.00000 -0.00004 0.00000 -0.00004 2.74663 D74 -0.25203 -0.00000 -0.00001 -0.00006 -0.00007 -0.25211 D75 -0.11280 -0.00000 0.00009 -0.00016 -0.00006 -0.11286 D76 3.01553 -0.00000 0.00007 -0.00011 -0.00004 3.01549 D77 1.20669 0.00000 0.00013 -0.00014 -0.00002 1.20668 D78 -1.94816 0.00000 0.00010 -0.00010 0.00000 -1.94815 D79 -2.73016 -0.00000 0.00016 -0.00015 0.00001 -2.73015 D80 0.39818 -0.00000 0.00013 -0.00010 0.00003 0.39821 D81 0.00823 -0.00000 -0.00001 -0.00002 -0.00004 0.00819 D82 -3.13941 -0.00000 0.00002 -0.00002 -0.00000 -3.13941 D83 -3.13220 -0.00000 -0.00007 -0.00001 -0.00008 -3.13228 D84 0.00335 0.00000 -0.00004 -0.00001 -0.00005 0.00330 D85 -3.05797 -0.00000 -0.00058 -0.00007 -0.00064 -3.05861 D86 0.08493 -0.00000 -0.00058 -0.00006 -0.00064 0.08429 D87 0.08993 -0.00000 -0.00061 -0.00007 -0.00068 0.08925 D88 -3.05036 -0.00000 -0.00061 -0.00006 -0.00067 -3.05103 D89 -3.13533 -0.00000 -0.00003 0.00000 -0.00003 -3.13536 D90 0.01205 -0.00000 -0.00008 -0.00000 -0.00008 0.01197 D91 0.00496 0.00000 -0.00003 -0.00000 -0.00004 0.00492 D92 -3.13084 -0.00000 -0.00008 -0.00001 -0.00009 -3.13093 D93 3.13645 0.00000 0.00003 -0.00000 0.00003 3.13648 D94 -0.00402 0.00000 0.00002 -0.00000 0.00002 -0.00400 D95 -0.00386 0.00000 0.00003 0.00000 0.00003 -0.00383 D96 3.13885 0.00000 0.00002 0.00000 0.00003 3.13888 D97 -0.00253 0.00000 0.00002 0.00000 0.00002 -0.00251 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00001 -3.14135 D99 3.13336 0.00000 0.00006 0.00001 0.00007 3.13343 D100 -0.00546 0.00000 0.00004 0.00000 0.00004 -0.00542 D101 -0.00105 -0.00000 0.00001 -0.00000 0.00001 -0.00105 D102 -3.14104 -0.00000 -0.00000 -0.00000 -0.00001 -3.14105 D103 3.13778 0.00000 0.00003 0.00000 0.00003 3.13781 D104 -0.00221 -0.00000 0.00002 0.00000 0.00002 -0.00219 D105 0.00213 0.00000 -0.00001 0.00000 -0.00001 0.00212 D106 -3.14063 -0.00000 -0.00001 -0.00000 -0.00001 -3.14064 D107 -3.14106 0.00000 -0.00001 0.00001 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00001 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14006 0.00000 -0.00001 -0.00000 -0.00001 -3.14007 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002231 0.000006 NO RMS Displacement 0.000397 0.000004 NO Predicted change in Energy=-3.312414D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646332 5.301159 7.296632 2 9 0 -1.111773 7.921714 3.842728 3 9 0 3.888882 9.620195 3.883524 4 8 0 3.114976 5.624576 4.903670 5 1 0 3.256974 5.387657 3.965547 6 7 0 5.256220 7.457074 0.950205 7 7 0 4.349390 6.053129 2.457923 8 7 0 4.951237 7.088376 3.082077 9 7 0 2.054229 7.542666 8.479331 10 7 0 -0.390962 9.413244 15.446629 11 6 0 4.555544 6.320175 1.180891 12 6 0 5.483410 7.914618 2.169782 13 6 0 4.939492 7.173487 4.534479 14 6 0 3.539710 6.927023 5.063234 15 6 0 2.419543 8.005503 4.927397 16 6 0 1.063600 7.509517 4.595224 17 6 0 0.117256 8.360412 4.155016 18 6 0 0.345885 9.791715 4.256735 19 6 0 1.633561 10.180112 4.202850 20 6 0 2.659022 9.344542 4.365315 21 6 0 3.075453 7.577840 6.296594 22 6 0 2.296069 6.917870 7.364756 23 6 0 1.008616 5.522748 8.872123 24 6 0 1.323615 6.765056 9.351147 25 6 0 0.953258 7.318327 10.667587 26 6 0 0.297209 6.535552 11.627192 27 6 0 -0.051743 7.069476 12.857286 28 6 0 0.257749 8.404596 13.144247 29 6 0 0.916213 9.196260 12.197180 30 6 0 1.259493 8.651613 10.968814 31 6 0 -0.101610 8.963270 14.419578 32 1 0 4.187440 5.672966 0.398087 33 1 0 6.011231 8.818416 2.437648 34 1 0 0.834391 6.458734 4.722472 35 1 0 -0.485460 10.427762 4.555609 36 1 0 3.702756 8.371780 6.689609 37 1 0 0.444360 4.734160 9.347941 38 1 0 0.059080 5.498144 11.419395 39 1 0 -0.558956 6.460241 13.596723 40 1 0 1.153635 10.229076 12.426244 41 1 0 1.768930 9.255305 10.227379 42 1 0 5.326088 8.148413 4.820306 43 1 0 5.584656 6.391505 4.943891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138473 0.000000 3 F 5.944108 5.281387 0.000000 4 O 2.826267 4.926241 4.195784 0.000000 5 H 3.701051 5.051978 4.280235 0.977941 0.000000 6 N 7.612911 7.009559 3.892694 4.855189 4.167944 7 N 5.593308 5.935790 3.868897 2.772925 1.977159 8 N 5.646151 6.167100 2.860248 2.971997 2.558025 9 N 2.567005 5.627197 5.366891 4.193997 5.144406 10 N 9.353195 11.721551 12.331476 11.738808 12.701498 11 C 6.848664 6.462877 4.317267 4.051934 3.210947 12 C 6.916497 6.804060 2.896278 4.281111 3.816716 13 C 4.688284 6.136463 2.741150 2.421629 2.518679 14 C 3.349087 4.910737 2.960880 1.379213 1.911676 15 C 3.677583 3.695094 2.419887 2.480525 2.911969 16 C 3.537518 2.338462 3.597735 2.802907 3.116034 17 C 4.644013 1.341824 3.985715 4.126937 4.327932 18 C 5.576490 2.406880 3.566726 5.044942 5.287245 19 C 5.777182 3.573081 2.345624 4.841348 5.065512 20 C 5.095794 4.064042 1.349319 3.786274 4.021729 21 C 2.868055 4.865447 3.264321 2.399384 3.203691 22 C 1.743719 5.002576 4.685999 2.898304 3.849612 23 C 1.714046 5.962038 7.069025 4.493967 5.398875 24 C 2.543260 6.132834 6.680367 4.928461 5.885558 25 C 3.989067 7.155916 7.742092 6.384713 7.345198 26 C 4.700809 8.031473 9.076317 7.346798 8.293291 27 C 6.077110 9.116591 10.127344 8.681927 9.635307 28 C 6.764176 9.414193 10.021168 9.154200 10.116611 29 C 6.302401 8.691034 8.839308 8.413488 9.367198 30 C 4.985991 7.545645 7.619263 7.027926 7.980544 31 C 8.197726 10.675909 11.285567 10.585170 11.547808 32 H 7.361074 6.708507 5.274279 4.631716 3.697829 33 H 7.418435 7.315430 2.690311 4.966907 4.657308 34 H 2.936925 2.588786 4.475331 2.435102 2.754823 35 H 6.191914 2.679691 4.498748 6.012893 6.305287 36 H 3.745140 5.611326 3.076898 3.328994 4.065000 37 H 2.444195 6.549002 8.099255 5.260854 6.108029 38 H 4.422142 8.040552 9.404682 7.197858 8.111633 39 H 6.774800 9.878357 11.140683 9.474455 10.414956 40 H 7.130219 9.172390 8.990572 9.035342 9.972300 41 H 4.923370 7.130265 6.698644 6.583002 7.508896 42 H 5.270641 6.515605 2.260369 3.356444 3.554381 43 H 4.715363 6.956742 3.797955 2.586333 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182164 6.613913 6.142425 0.000000 10 N 15.680038 14.229118 13.668440 7.617169 0.000000 11 C 1.355250 1.320842 2.088352 7.811420 15.412536 12 C 1.322244 2.198674 1.340957 7.190830 14.595507 13 C 3.609399 2.432181 1.454941 4.901316 12.349303 14 C 4.488248 2.864772 2.437914 3.775631 11.377450 15 C 4.915848 3.692476 3.264322 3.600543 10.978840 16 C 5.555805 4.181571 4.192933 4.008583 11.112737 17 C 6.123380 5.110249 5.112401 4.808355 11.351972 18 C 6.363574 5.765484 5.467826 5.080058 11.220514 19 C 5.578378 5.239512 4.671395 5.041961 11.450299 20 C 4.687318 4.162798 3.462836 4.531850 11.493592 21 C 5.775310 4.322390 3.753832 2.410078 9.955294 22 C 7.085175 5.388963 5.041858 1.300436 8.874891 23 C 9.194593 7.251485 7.177749 2.308173 7.766525 24 C 9.301618 7.561659 7.250200 1.377874 6.863496 25 C 10.628370 8.974020 8.577684 2.459864 5.388399 26 C 11.808431 10.036354 9.746003 3.743050 4.831438 27 C 13.042364 11.337975 10.981114 4.881138 3.508991 28 C 13.212766 11.681971 11.180721 5.072643 2.595989 29 C 12.180102 10.794402 10.188704 4.225145 3.509232 30 C 10.852340 9.419918 8.847220 2.838819 4.832692 31 C 14.573914 13.090513 12.553303 6.477059 1.158031 32 H 2.151782 2.100875 3.128990 8.564629 16.168181 33 H 2.153086 3.226288 2.128829 7.333985 14.511219 34 H 5.897394 4.200943 4.476133 4.095962 11.190986 35 H 7.402082 6.849341 6.548317 5.492667 10.938578 36 H 6.015871 4.868413 4.027420 2.570637 9.722581 37 H 10.054364 8.028779 8.069407 3.351697 7.732114 38 H 11.851228 9.951018 9.796576 4.099350 5.634640 39 H 13.955084 12.179100 11.887580 5.847058 3.488639 40 H 12.498586 11.270262 10.564053 4.858599 3.489139 41 H 10.072774 8.790742 8.116525 2.463777 5.650722 42 H 3.931986 3.305300 2.070176 4.945751 12.132733 43 H 4.146425 2.796501 2.086432 5.127223 12.455779 11 12 13 14 15 11 C 0.000000 12 C 2.093105 0.000000 13 C 3.481682 2.537107 0.000000 14 C 4.058666 3.622897 1.516482 0.000000 15 C 4.630241 4.123103 2.682681 1.560880 0.000000 16 C 5.026517 5.057825 3.890905 2.586398 1.481527 17 C 5.718950 5.738946 4.980637 3.820033 2.454192 18 C 6.263676 5.854317 5.294666 4.365481 2.817871 19 C 5.706955 4.907868 4.480954 3.867332 2.423150 20 C 4.783738 3.852560 3.153195 2.665915 1.471839 21 C 5.472002 4.789808 2.596766 1.469787 1.577281 22 C 6.610798 6.175792 3.881172 2.616053 2.671874 23 C 8.507152 8.406319 6.082095 4.783937 4.869872 24 C 8.797520 8.378388 6.036694 4.829441 4.723276 25 C 10.196576 9.648344 7.316150 6.184790 5.964226 26 C 11.282952 10.873873 8.500843 7.331617 7.179994 27 C 12.574845 12.065443 9.705274 8.582894 8.358621 28 C 12.881682 12.164970 9.877371 8.846313 8.505837 29 C 11.953042 11.092818 8.887934 7.932551 7.518487 30 C 10.587870 9.788136 7.558301 6.561210 6.185620 31 C 14.280682 13.503690 11.239716 10.244349 9.867879 32 H 1.080353 3.137426 4.463954 4.873993 5.392665 33 H 3.152725 1.080370 2.872475 4.071791 4.445210 34 H 5.138966 5.499928 4.171100 2.766616 2.224230 35 H 7.326166 6.901846 6.326204 5.358624 3.800606 36 H 5.939891 4.879402 2.758624 2.181514 2.210472 37 H 9.279977 9.329165 7.023244 5.722635 5.843308 38 H 11.212532 10.991726 8.603910 7.386289 7.348788 39 H 13.428723 13.007705 10.623837 9.478258 9.296048 40 H 12.381859 11.370958 9.270884 8.414917 7.923352 41 H 9.910557 8.973275 6.840726 5.935061 5.484078 42 H 4.145061 2.665463 1.087030 2.177603 2.912026 43 H 3.901837 3.166355 1.093321 2.117268 3.552914 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416220 1.453013 0.000000 19 C 2.758784 2.369130 1.346055 0.000000 20 C 2.442447 2.733736 2.358465 1.332720 0.000000 21 C 2.635694 3.734931 4.063596 3.637944 2.650376 22 C 3.088581 4.138911 4.660687 4.591164 3.875193 23 C 4.716157 5.576554 6.321795 6.624477 6.135248 24 C 4.820854 5.567786 6.005802 6.185760 5.770232 25 C 6.076374 6.648189 6.898230 7.102495 6.836213 26 C 7.140346 7.693888 8.057829 8.377917 8.136550 27 C 8.348610 8.799123 9.029849 9.349629 9.199877 28 C 8.633444 8.990437 8.995540 9.219213 9.149823 29 C 7.788233 8.124862 7.983140 8.086523 8.024804 30 C 6.478072 6.915009 6.869245 6.946546 6.785649 31 C 9.999453 10.284580 10.206369 10.434225 10.433344 32 H 5.545020 6.156564 6.827210 6.427510 5.617422 33 H 5.554044 6.156140 6.029306 4.912652 3.902565 34 H 1.082993 2.110135 3.400634 3.841528 3.432890 35 H 3.304135 2.190360 1.088584 2.162410 3.331268 36 H 3.477800 4.390912 4.382200 3.706157 2.727268 37 H 5.538447 6.342174 7.176974 7.585813 7.140513 38 H 7.184984 7.808148 8.355879 8.745189 8.444793 39 H 9.206555 9.654727 9.957552 10.338734 10.192815 40 H 8.290295 8.542786 8.220987 8.237532 8.247858 41 H 5.938555 6.356292 6.161281 6.096600 5.929926 42 H 4.315977 5.255425 5.274512 4.259555 2.958206 43 H 4.670275 5.864416 6.283178 5.523933 4.196964 21 22 23 24 25 21 C 0.000000 22 C 1.477826 0.000000 23 C 3.889545 2.424057 0.000000 24 C 3.613840 2.216927 1.368217 0.000000 25 C 4.865864 3.587785 2.539854 1.475225 0.000000 26 C 6.100842 4.723342 3.020310 2.507302 1.401420 27 C 7.285634 5.975205 4.404344 3.778530 2.422134 28 C 7.450727 6.306157 5.207676 4.267525 2.792411 29 C 6.488337 5.517915 4.955727 3.765187 2.422325 30 C 5.126435 4.131535 3.774764 2.485971 1.400774 31 C 8.831535 7.726774 6.621484 5.705472 4.230369 32 H 6.297416 7.325405 9.051893 9.463162 10.891730 33 H 5.004926 6.456849 8.791476 8.601540 9.775748 34 H 2.958483 3.054337 4.257467 4.664526 6.008113 35 H 4.881924 5.286544 6.702515 6.299631 7.006766 36 H 1.085500 2.132709 4.487620 3.914799 4.949122 37 H 4.931520 3.482878 1.080120 2.213062 2.945907 38 H 6.298153 4.843536 2.718606 2.735282 2.162831 39 H 8.231029 6.870080 5.065375 4.654235 3.406309 40 H 6.949463 6.155314 5.899349 4.635142 3.406682 41 H 4.469000 3.733106 4.043114 2.677204 2.147320 42 H 2.751425 4.143607 6.477028 6.201772 7.348563 43 H 3.087603 4.117336 6.093101 6.141653 7.420885 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407559 1.400242 0.000000 29 C 2.790595 2.428145 1.399015 0.000000 30 C 2.416023 2.790846 2.407700 1.386854 0.000000 31 C 3.721598 2.455545 1.437959 2.455463 3.722567 32 H 11.915148 13.234521 13.615024 12.741002 11.365979 33 H 11.059350 12.181432 12.161622 11.015917 9.766659 34 H 6.926010 8.205695 8.662863 7.960654 6.633718 35 H 8.109818 8.965714 8.854957 7.866060 6.879590 36 H 6.272894 7.337062 7.316522 6.227192 4.935528 37 H 2.908892 4.244445 5.283831 5.315181 4.317188 38 H 1.084482 2.132814 3.385565 3.875009 3.404171 39 H 2.148894 1.084066 2.156909 3.408907 3.874890 40 H 3.874799 3.409077 2.155659 1.084227 2.150278 41 H 3.394480 3.874159 3.393449 2.147261 1.083373 42 H 8.615372 9.730272 9.748932 8.658132 7.388813 43 H 8.523165 9.739119 9.983702 9.070347 7.753374 31 32 33 34 35 31 C 0.000000 32 H 15.027450 0.000000 33 H 13.451931 4.168918 0.000000 34 H 10.058960 5.528171 6.130921 0.000000 35 H 9.979477 7.856784 7.020167 4.186052 0.000000 36 H 8.635709 6.863073 4.858777 3.969496 5.130514 37 H 6.626082 9.746379 9.768488 4.951893 7.499874 38 H 4.586286 11.770435 11.274932 6.809744 8.468129 39 H 2.674212 14.048205 13.162572 8.982970 9.873620 40 H 2.674189 13.215092 11.196349 8.582861 8.041952 41 H 4.599863 10.737659 8.880759 6.244852 6.214974 42 H 11.057573 5.194264 2.568148 4.799993 6.248167 43 H 11.346199 4.809662 3.514700 4.755898 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560230 0.000000 38 H 6.626087 2.241212 0.000000 39 H 8.338129 4.694481 2.459341 0.000000 40 H 6.546491 6.338227 4.959185 4.301988 0.000000 41 H 4.127482 4.792562 4.296597 4.958217 2.482303 42 H 2.485839 7.482504 8.849478 10.700895 8.921256 43 H 3.242000 6.968866 8.559336 10.612266 9.505077 41 42 43 41 H 0.000000 42 H 6.566203 0.000000 43 H 7.118732 1.780127 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277817 0.0637786 0.0619030 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4005468915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000416 -0.000317 0.000206 Rot= 1.000000 0.000006 -0.000004 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2764 1242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3276 2678. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001861 -0.000002300 -0.000001100 2 9 0.000002504 0.000002619 0.000000799 3 9 0.000000989 0.000002731 -0.000000326 4 8 0.000002093 0.000002612 -0.000001343 5 1 0.000000299 0.000001240 -0.000000180 6 7 0.000002866 0.000005484 -0.000000336 7 7 -0.000000211 0.000001043 -0.000001312 8 7 -0.000000952 0.000003415 0.000001736 9 7 -0.000000566 -0.000000688 -0.000000674 10 7 -0.000000003 -0.000002908 0.000000842 11 6 0.000000040 0.000002453 0.000003709 12 6 0.000000335 -0.000001407 -0.000004590 13 6 0.000001136 0.000000985 -0.000001217 14 6 -0.000004441 -0.000005992 0.000000932 15 6 0.000005591 0.000004253 -0.000002055 16 6 -0.000001158 0.000002266 0.000000011 17 6 -0.000003454 -0.000002420 -0.000000259 18 6 0.000002275 0.000001506 0.000000215 19 6 0.000000793 0.000005998 -0.000000095 20 6 -0.000004105 -0.000002914 0.000004770 21 6 0.000000816 0.000001216 -0.000002032 22 6 0.000000082 0.000000930 0.000002350 23 6 0.000001109 -0.000000405 -0.000003623 24 6 0.000000099 -0.000000749 0.000001096 25 6 -0.000000166 -0.000001662 -0.000000447 26 6 0.000000302 -0.000001716 -0.000002380 27 6 -0.000000709 -0.000001180 0.000001009 28 6 0.000000069 -0.000002521 0.000000256 29 6 -0.000000223 -0.000002243 0.000000317 30 6 -0.000000345 -0.000002850 0.000000442 31 6 -0.000001756 -0.000004922 0.000000925 32 1 0.000000424 0.000003017 -0.000000658 33 1 -0.000000294 0.000002192 0.000001554 34 1 0.000000189 0.000000938 -0.000001002 35 1 -0.000000240 0.000000307 0.000001313 36 1 -0.000000480 0.000000052 0.000001995 37 1 -0.000000057 -0.000000612 -0.000000968 38 1 -0.000000290 -0.000001788 -0.000000947 39 1 -0.000000355 -0.000002551 -0.000000513 40 1 -0.000000487 -0.000002740 0.000001403 41 1 -0.000000027 -0.000001680 0.000000135 42 1 -0.000000491 0.000000597 0.000000841 43 1 0.000000661 0.000000391 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005998 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002898 RMS 0.000000841 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.44D-09 DEPred=-3.31D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.41D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00172 0.00265 0.00803 0.00897 Eigenvalues --- 0.01354 0.01471 0.01568 0.01697 0.01786 Eigenvalues --- 0.01793 0.01856 0.01878 0.02000 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02173 0.02180 Eigenvalues --- 0.02182 0.02206 0.02210 0.02230 0.02376 Eigenvalues --- 0.02446 0.02483 0.02518 0.02568 0.02586 Eigenvalues --- 0.02850 0.03230 0.04320 0.04805 0.05652 Eigenvalues --- 0.05804 0.05994 0.06500 0.06716 0.07054 Eigenvalues --- 0.08014 0.08567 0.09188 0.10351 0.12383 Eigenvalues --- 0.12923 0.15017 0.15823 0.15860 0.15970 Eigenvalues --- 0.15998 0.16003 0.16004 0.16013 0.16079 Eigenvalues --- 0.16499 0.17025 0.17804 0.19696 0.20864 Eigenvalues --- 0.22007 0.22602 0.22755 0.22884 0.23714 Eigenvalues --- 0.23816 0.24131 0.24309 0.24600 0.24707 Eigenvalues --- 0.25018 0.25564 0.26042 0.26649 0.27726 Eigenvalues --- 0.29718 0.29945 0.30647 0.31121 0.32529 Eigenvalues --- 0.33224 0.33627 0.34163 0.34442 0.34977 Eigenvalues --- 0.34983 0.35097 0.35248 0.35300 0.35397 Eigenvalues --- 0.35430 0.35448 0.35576 0.35658 0.35884 Eigenvalues --- 0.35992 0.36058 0.36983 0.39984 0.41926 Eigenvalues --- 0.42494 0.43395 0.45751 0.46057 0.46557 Eigenvalues --- 0.46800 0.47772 0.48117 0.48922 0.50367 Eigenvalues --- 0.50575 0.51050 0.51880 0.52228 0.53817 Eigenvalues --- 0.55019 0.56504 0.57755 0.58579 0.62030 Eigenvalues --- 0.64695 0.66661 1.29665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.11600404D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37338 -0.37338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017649 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 3.29515 0.00000 -0.00000 0.00001 0.00000 3.29515 R2 3.23908 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00001 2.53567 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60633 -0.00000 -0.00001 0.00000 -0.00001 2.60633 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00002 -0.00002 0.00001 2.94964 R22 2.77750 0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78137 -0.00000 -0.00001 -0.00000 -0.00001 2.78136 R25 2.98063 0.00000 -0.00001 0.00002 0.00001 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00001 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00001 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62077 0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91217 A6 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00001 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99860 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00001 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00001 1.92422 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14202 -0.00000 -0.00001 -0.00000 -0.00001 2.14201 A15 1.92411 0.00000 0.00001 -0.00000 0.00001 1.92412 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96314 -0.00000 -0.00000 -0.00001 -0.00001 1.96313 A19 1.87326 0.00000 -0.00000 0.00001 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97947 -0.00000 0.00001 -0.00000 0.00001 1.97948 A22 2.00580 0.00000 0.00001 0.00000 0.00001 2.00582 A23 2.00200 0.00000 0.00000 0.00000 0.00001 2.00200 A24 2.11740 -0.00000 -0.00002 -0.00001 -0.00002 2.11737 A25 2.10852 -0.00000 -0.00001 -0.00000 -0.00001 2.10850 A26 2.03199 -0.00000 -0.00001 0.00001 -0.00000 2.03198 A27 2.14727 0.00000 0.00000 0.00002 0.00003 2.14729 A28 1.94751 -0.00000 -0.00000 -0.00000 -0.00000 1.94751 A29 2.07654 0.00000 -0.00000 -0.00001 -0.00001 2.07653 A30 2.10659 0.00000 0.00002 -0.00002 -0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00001 2.10968 A35 2.07427 -0.00000 -0.00001 0.00000 -0.00001 2.07426 A36 2.08171 -0.00000 0.00000 -0.00000 0.00000 2.08171 A37 2.01746 0.00000 -0.00000 0.00001 0.00001 2.01747 A38 2.06532 -0.00000 -0.00001 -0.00001 -0.00002 2.06530 A39 2.18092 0.00000 0.00001 -0.00000 0.00001 2.18093 A40 2.15351 -0.00000 -0.00000 -0.00001 -0.00002 2.15349 A41 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12906 -0.00000 -0.00001 -0.00001 -0.00001 2.12905 A43 2.08490 0.00000 0.00001 0.00001 0.00001 2.08491 A44 2.18385 -0.00000 -0.00001 0.00001 0.00000 2.18385 A45 2.03213 0.00000 0.00000 0.00001 0.00001 2.03214 A46 2.12847 0.00000 0.00001 -0.00000 0.00000 2.12847 A47 1.93510 0.00000 0.00001 -0.00000 0.00001 1.93511 A48 1.94949 -0.00000 -0.00001 -0.00001 -0.00001 1.94948 A49 1.99286 0.00000 0.00000 -0.00000 0.00000 1.99286 A50 2.19239 0.00000 -0.00000 0.00001 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00001 -0.00000 2.09787 A52 1.93214 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10005 -0.00000 -0.00001 0.00000 -0.00000 2.10005 A54 2.25099 -0.00000 0.00000 -0.00001 -0.00000 2.25099 A55 1.99651 -0.00000 -0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 -0.00000 -0.00000 -0.00000 2.07840 A57 2.20825 0.00000 0.00000 0.00000 0.00001 2.20826 A58 2.11657 0.00000 0.00000 0.00000 0.00001 2.11657 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14166 0.00000 -0.00000 0.00001 0.00001 3.14167 A77 3.14162 0.00000 0.00000 0.00000 0.00001 3.14162 D1 0.00862 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13767 -0.00000 0.00001 -0.00002 -0.00001 3.13765 D3 -0.00909 0.00000 0.00001 -0.00001 0.00000 -0.00909 D4 3.13150 0.00000 0.00002 0.00001 0.00003 3.13153 D5 -0.89803 0.00000 0.00003 -0.00001 0.00002 -0.89801 D6 1.64446 -0.00000 0.00004 -0.00002 0.00002 1.64448 D7 2.86401 0.00000 0.00003 -0.00000 0.00002 2.86403 D8 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13456 -0.00000 -0.00000 0.00000 -0.00000 3.13456 D10 0.00552 0.00000 0.00001 -0.00000 0.00000 0.00552 D11 -3.13134 0.00000 -0.00001 0.00001 0.00000 -3.13134 D12 -0.00129 -0.00000 0.00001 -0.00001 0.00000 -0.00129 D13 3.13368 0.00000 -0.00000 0.00003 0.00003 3.13371 D14 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D16 -0.00284 -0.00000 -0.00001 0.00001 -0.00000 -0.00285 D17 3.13426 -0.00000 0.00001 -0.00001 -0.00000 3.13426 D18 -3.13693 -0.00000 -0.00000 -0.00003 -0.00003 -3.13697 D19 0.00017 -0.00000 0.00002 -0.00005 -0.00003 0.00014 D20 -0.82772 -0.00000 -0.00000 -0.00000 -0.00000 -0.82773 D21 -2.98100 -0.00000 -0.00000 0.00000 0.00000 -2.98100 D22 1.22522 0.00000 -0.00000 0.00000 0.00000 1.22522 D23 2.30569 0.00000 -0.00001 0.00004 0.00003 2.30572 D24 0.15242 0.00000 -0.00001 0.00005 0.00004 0.15245 D25 -1.92455 0.00000 -0.00001 0.00005 0.00004 -1.92452 D26 -0.00555 0.00000 -0.00001 0.00001 0.00000 -0.00555 D27 -3.13535 0.00000 -0.00002 0.00003 0.00001 -3.13534 D28 -0.00175 -0.00000 0.00001 -0.00002 -0.00000 -0.00175 D29 -3.13781 -0.00000 0.00000 -0.00001 -0.00001 -3.13782 D30 1.20775 -0.00000 -0.00001 0.00000 -0.00001 1.20774 D31 -1.29209 -0.00000 -0.00002 0.00001 -0.00002 -1.29210 D32 -2.59618 0.00000 0.00000 -0.00000 -0.00000 -2.59618 D33 -2.96645 0.00000 -0.00001 -0.00000 -0.00001 -2.96646 D34 0.81690 -0.00000 -0.00002 0.00000 -0.00002 0.81688 D35 -0.48719 0.00000 0.00000 -0.00001 -0.00000 -0.48720 D36 -0.86417 0.00000 -0.00001 0.00000 -0.00001 -0.86418 D37 2.91918 -0.00000 -0.00003 0.00001 -0.00002 2.91915 D38 1.61508 0.00000 -0.00000 -0.00000 -0.00001 1.61508 D39 -0.03997 0.00000 -0.00001 0.00002 0.00001 -0.03996 D40 -2.56013 -0.00000 0.00002 -0.00004 -0.00002 -2.56014 D41 2.45095 0.00000 0.00001 0.00001 0.00002 2.45097 D42 -0.06920 -0.00000 0.00004 -0.00005 -0.00001 -0.06921 D43 0.07406 0.00000 0.00001 -0.00002 -0.00001 0.07405 D44 2.66945 -0.00000 -0.00002 0.00000 -0.00002 2.66943 D45 -2.39728 0.00000 -0.00000 -0.00002 -0.00002 -2.39730 D46 0.19811 -0.00000 -0.00004 0.00001 -0.00003 0.19808 D47 -2.87013 -0.00000 0.00003 -0.00007 -0.00004 -2.87017 D48 0.28654 -0.00000 0.00003 -0.00007 -0.00004 0.28649 D49 -0.28117 0.00000 0.00001 -0.00001 -0.00000 -0.28117 D50 2.87550 0.00000 0.00001 -0.00001 -0.00000 2.87550 D51 2.29931 0.00000 0.00004 -0.00007 -0.00003 2.29928 D52 -0.82720 0.00000 0.00004 -0.00007 -0.00003 -0.82724 D53 0.06228 -0.00000 -0.00004 0.00010 0.00006 0.06234 D54 3.06659 -0.00000 -0.00003 0.00007 0.00004 3.06663 D55 -2.48408 0.00000 -0.00001 0.00004 0.00003 -2.48405 D56 0.52023 -0.00000 0.00001 0.00001 0.00001 0.52024 D57 1.22958 0.00000 -0.00003 0.00010 0.00006 1.22965 D58 -2.04929 0.00000 -0.00002 0.00006 0.00005 -2.04925 D59 -0.20644 -0.00000 -0.00001 0.00001 -0.00000 -0.20645 D60 -2.55849 0.00000 -0.00001 0.00002 0.00001 -2.55848 D61 2.32199 -0.00000 0.00001 -0.00005 -0.00004 2.32195 D62 -0.03006 -0.00000 0.00001 -0.00004 -0.00002 -0.03008 D63 3.13397 0.00000 -0.00000 0.00001 0.00001 3.13398 D64 -0.20999 0.00000 -0.00000 0.00001 0.00001 -0.20998 D65 -0.02281 0.00000 0.00000 0.00001 0.00001 -0.02280 D66 2.91642 0.00000 -0.00000 0.00002 0.00001 2.91643 D67 -2.83369 -0.00000 -0.00002 0.00000 -0.00001 -2.83370 D68 0.50815 0.00000 -0.00003 0.00001 -0.00002 0.50813 D69 0.50615 -0.00000 -0.00002 -0.00000 -0.00002 0.50613 D70 -2.43520 0.00000 -0.00002 0.00000 -0.00002 -2.43522 D71 -0.27041 0.00000 0.00003 -0.00001 0.00003 -0.27038 D72 2.65590 -0.00000 0.00004 -0.00001 0.00003 2.65593 D73 2.74663 -0.00000 -0.00001 -0.00003 -0.00004 2.74658 D74 -0.25211 -0.00000 -0.00003 0.00000 -0.00002 -0.25213 D75 -0.11286 -0.00000 -0.00002 -0.00000 -0.00002 -0.11289 D76 3.01549 -0.00000 -0.00002 -0.00002 -0.00003 3.01546 D77 1.20668 0.00000 -0.00001 -0.00001 -0.00002 1.20666 D78 -1.94815 -0.00000 0.00000 -0.00003 -0.00003 -1.94818 D79 -2.73015 -0.00000 0.00000 -0.00002 -0.00002 -2.73017 D80 0.39821 -0.00000 0.00001 -0.00004 -0.00003 0.39817 D81 0.00819 0.00000 -0.00001 0.00002 0.00000 0.00820 D82 -3.13941 -0.00000 -0.00000 0.00001 0.00001 -3.13941 D83 -3.13228 0.00000 -0.00003 -0.00000 -0.00004 -3.13232 D84 0.00330 -0.00000 -0.00002 -0.00001 -0.00003 0.00327 D85 -3.05861 -0.00000 -0.00024 -0.00004 -0.00028 -3.05889 D86 0.08429 -0.00000 -0.00024 -0.00004 -0.00027 0.08402 D87 0.08925 -0.00000 -0.00025 -0.00003 -0.00028 0.08897 D88 -3.05103 -0.00000 -0.00025 -0.00003 -0.00028 -3.05131 D89 -3.13536 -0.00000 -0.00001 -0.00000 -0.00001 -3.13538 D90 0.01197 0.00000 -0.00003 -0.00000 -0.00003 0.01194 D91 0.00492 -0.00000 -0.00001 -0.00000 -0.00002 0.00491 D92 -3.13093 0.00000 -0.00003 -0.00000 -0.00003 -3.13096 D93 3.13648 0.00000 0.00001 0.00000 0.00001 3.13649 D94 -0.00400 0.00000 0.00001 0.00000 0.00001 -0.00399 D95 -0.00383 0.00000 0.00001 0.00000 0.00001 -0.00382 D96 3.13888 0.00000 0.00001 0.00000 0.00001 3.13889 D97 -0.00251 -0.00000 0.00001 0.00000 0.00001 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13343 -0.00000 0.00003 -0.00000 0.00002 3.13345 D100 -0.00542 -0.00000 0.00002 0.00000 0.00002 -0.00540 D101 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13781 -0.00000 0.00001 -0.00000 0.00001 3.13782 D104 -0.00219 -0.00000 0.00001 -0.00000 0.00001 -0.00218 D105 0.00212 -0.00000 -0.00000 -0.00000 -0.00001 0.00212 D106 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001027 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-5.999367D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646318 5.301159 7.296626 2 9 0 -1.111825 7.921562 3.842725 3 9 0 3.888746 9.620234 3.883457 4 8 0 3.115032 5.624576 4.903682 5 1 0 3.257069 5.387643 3.965569 6 7 0 5.256305 7.457083 0.950214 7 7 0 4.349486 6.053142 2.457947 8 7 0 4.951256 7.088441 3.082090 9 7 0 2.054191 7.542679 8.479314 10 7 0 -0.390825 9.413258 15.446666 11 6 0 4.555676 6.320156 1.180915 12 6 0 5.483422 7.914677 2.169782 13 6 0 4.939478 7.173579 4.534489 14 6 0 3.539701 6.927041 5.063231 15 6 0 2.419499 8.005485 4.927361 16 6 0 1.063572 7.509443 4.595193 17 6 0 0.117189 8.360301 4.155002 18 6 0 0.345761 9.791616 4.256722 19 6 0 1.633419 10.180077 4.202845 20 6 0 2.658910 9.344534 4.365290 21 6 0 3.075406 7.577860 6.296575 22 6 0 2.296030 6.917883 7.364740 23 6 0 1.008618 5.522746 8.872122 24 6 0 1.323601 6.765061 9.351142 25 6 0 0.953258 7.318332 10.667586 26 6 0 0.296942 6.535652 11.627086 27 6 0 -0.051976 7.069577 12.857190 28 6 0 0.257812 8.404604 13.144266 29 6 0 0.916533 9.196175 12.197300 30 6 0 1.259779 8.651527 10.968924 31 6 0 -0.101513 8.963274 14.419608 32 1 0 4.187633 5.672902 0.398120 33 1 0 6.011184 8.818511 2.437646 34 1 0 0.834411 6.458648 4.722429 35 1 0 -0.485621 10.427616 4.555591 36 1 0 3.702674 8.371824 6.689599 37 1 0 0.444406 4.734139 9.347960 38 1 0 0.058559 5.498321 11.419197 39 1 0 -0.559396 6.460417 13.596547 40 1 0 1.154179 10.228919 12.426451 41 1 0 1.769413 9.255146 10.227565 42 1 0 5.326004 8.148535 4.820307 43 1 0 5.584686 6.391647 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138414 0.000000 3 F 5.944125 5.281369 0.000000 4 O 2.826288 4.926266 4.195804 0.000000 5 H 3.701073 5.052037 4.280255 0.977940 0.000000 6 N 7.612948 7.009668 3.892731 4.855208 4.167961 7 N 5.593337 5.935868 3.868915 2.772935 1.977167 8 N 5.646177 6.167140 2.860260 2.972006 2.558031 9 N 2.567007 5.627181 5.366910 4.194002 5.144414 10 N 9.353206 11.721623 12.331479 11.738810 12.701508 11 C 6.848696 6.462995 4.317295 4.051947 3.210959 12 C 6.916529 6.804121 2.896307 4.281126 3.816726 13 C 4.688312 6.136472 2.741168 2.421635 2.518678 14 C 3.349096 4.910743 2.960910 1.379208 1.911672 15 C 3.677582 3.695095 2.419883 2.480535 2.911987 16 C 3.537493 2.338462 3.597723 2.802922 3.116069 17 C 4.643963 1.341821 3.985700 4.126957 4.327982 18 C 5.576439 2.406877 3.566713 5.044962 5.287293 19 C 5.777153 3.573086 2.345619 4.841378 5.065567 20 C 5.095779 4.064034 1.349322 3.786291 4.021761 21 C 2.868060 4.865431 3.264345 2.399384 3.203692 22 C 1.743721 5.002544 4.686019 2.898312 3.849623 23 C 1.714044 5.961998 7.069039 4.493981 5.398893 24 C 2.543263 6.132817 6.680386 4.928471 5.885573 25 C 3.989071 7.155920 7.742109 6.384722 7.345212 26 C 4.700816 8.031292 9.076315 7.346826 8.293318 27 C 6.077119 9.116454 10.127341 8.681950 9.635331 28 C 6.764186 9.414239 10.021179 9.154206 10.116624 29 C 6.302407 8.691248 8.839336 8.413476 9.367199 30 C 4.985996 7.545865 7.619299 7.027913 7.980545 31 C 8.197735 10.675970 11.285576 10.585174 11.547819 32 H 7.361105 6.708654 5.274308 4.631727 3.697839 33 H 7.418458 7.315465 2.690330 4.966916 4.657312 34 H 2.936914 2.588790 4.475317 2.435110 2.754843 35 H 6.191850 2.679668 4.498746 6.012908 6.305330 36 H 3.745140 5.611313 3.076944 3.328993 4.065002 37 H 2.444192 6.548980 8.099271 5.260868 6.108050 38 H 4.422153 8.040200 9.404673 7.197910 8.111676 39 H 6.774810 9.878116 11.140670 9.474490 10.414989 40 H 7.130226 9.172733 8.990612 9.035318 9.972293 41 H 4.923370 7.130650 6.698699 6.582968 7.508881 42 H 5.270654 6.515583 2.260376 3.356444 3.554377 43 H 4.715412 6.956763 3.797971 2.586351 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182189 6.613922 6.142422 0.000000 10 N 15.680045 14.229117 13.668407 7.617162 0.000000 11 C 1.355252 1.320841 2.088351 7.811441 15.412553 12 C 1.322241 2.198672 1.340959 7.190841 14.595484 13 C 3.609402 2.432179 1.454940 4.901302 12.349247 14 C 4.488272 2.864779 2.437921 3.775629 11.377435 15 C 4.915884 3.692493 3.264321 3.600556 10.978867 16 C 5.555864 4.181610 4.192948 4.008594 11.112797 17 C 6.123478 5.110315 5.112434 4.808342 11.352025 18 C 6.363685 5.765553 5.467861 5.080032 11.220541 19 C 5.578495 5.239588 4.671440 5.041934 11.450287 20 C 4.687395 4.162844 3.462861 4.531839 11.493585 21 C 5.775334 4.322397 3.753833 2.410076 9.955280 22 C 7.085204 5.388978 5.041866 1.300435 8.874887 23 C 9.194625 7.251508 7.177762 2.308170 7.766541 24 C 9.301647 7.561676 7.250205 1.377873 6.863499 25 C 10.628396 8.974032 8.577680 2.459862 5.388402 26 C 11.808468 10.036386 9.746034 3.743060 4.831442 27 C 13.042396 11.338001 10.981133 4.881144 3.508995 28 C 13.212783 11.681977 11.180702 5.072639 2.595989 29 C 12.180107 10.794388 10.188650 4.225131 3.509229 30 C 10.852349 9.419906 8.847169 2.838801 4.832690 31 C 14.573928 13.090515 12.553278 6.477055 1.158031 32 H 2.151783 2.100872 3.128988 8.564656 16.168218 33 H 2.153087 3.226285 2.128825 7.333982 14.511170 34 H 5.897426 4.200961 4.476134 4.095994 11.191076 35 H 7.402198 6.849409 6.548354 5.492641 10.938620 36 H 6.015901 4.868422 4.027425 2.570614 9.722528 37 H 10.054399 8.028805 8.069422 3.351694 7.732140 38 H 11.851283 9.951075 9.796649 4.099373 5.634641 39 H 13.955123 12.179139 11.887620 5.847068 3.488643 40 H 12.498581 11.270234 10.563971 4.858580 3.489131 41 H 10.072770 8.790710 8.116437 2.463741 5.650720 42 H 3.931995 3.305299 2.070177 4.945720 12.132648 43 H 4.146412 2.796498 2.086431 5.127205 12.455697 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481679 2.537112 0.000000 14 C 4.058681 3.622916 1.516485 0.000000 15 C 4.630275 4.123119 2.682669 1.560883 0.000000 16 C 5.026577 5.057855 3.890904 2.586400 1.481530 17 C 5.719052 5.739001 4.980642 3.820039 2.454193 18 C 6.263785 5.854381 5.294668 4.365489 2.817873 19 C 5.707069 4.907943 4.480965 3.867352 2.423158 20 C 4.783808 3.852611 3.153199 2.665931 1.471834 21 C 5.472019 4.789823 2.596759 1.469787 1.577284 22 C 6.610822 6.175812 3.881175 2.616055 2.671880 23 C 8.507182 8.406340 6.082102 4.783939 4.869878 24 C 8.797548 8.378403 6.036688 4.829442 4.723291 25 C 10.196602 9.648351 7.316132 6.184787 5.964245 26 C 11.282984 10.873908 8.500884 7.331634 7.179970 27 C 12.574875 12.065467 9.705297 8.582905 8.358606 28 C 12.881705 12.164963 9.877332 8.846305 8.505863 29 C 11.953057 11.092782 8.887837 7.932522 7.518554 30 C 10.587887 9.788105 7.558206 6.561182 6.185694 31 C 14.280702 13.503676 11.239669 10.244338 9.867907 32 H 1.080352 3.137421 4.463950 4.874007 5.392705 33 H 3.152721 1.080370 2.872474 4.071804 4.445211 34 H 5.139000 5.499939 4.171094 2.766610 2.224232 35 H 7.326278 6.901914 6.326208 5.358632 3.800612 36 H 5.939911 4.879425 2.758618 2.181520 2.210481 37 H 9.280011 9.329187 7.023250 5.722637 5.843320 38 H 11.212577 10.991796 8.604014 7.386331 7.348730 39 H 13.428758 13.007747 10.623893 9.478281 9.296012 40 H 12.381869 11.370898 9.270742 8.414875 7.923449 41 H 9.910565 8.973215 6.840567 5.935009 5.484198 42 H 4.145063 2.665474 1.087030 2.177599 2.911992 43 H 3.901824 3.166347 1.093321 2.117273 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416222 1.453016 0.000000 19 C 2.758795 2.369141 1.346057 0.000000 20 C 2.442441 2.733731 2.358459 1.332723 0.000000 21 C 2.635689 3.734916 4.063579 3.637934 2.650371 22 C 3.088574 4.138882 4.660651 4.591138 3.875180 23 C 4.716153 5.576520 6.321751 6.624443 6.135231 24 C 4.820868 5.567772 6.005773 6.185732 5.770221 25 C 6.076401 6.648193 6.898215 7.102470 6.836204 26 C 7.140274 7.693744 8.057664 8.377789 8.136486 27 C 8.348564 8.799015 9.029714 9.349516 9.199821 28 C 8.633494 8.990473 8.995553 9.219198 9.149818 29 C 7.788370 8.125034 7.983301 8.086612 8.024853 30 C 6.478218 6.915191 6.869417 6.946647 6.785707 31 C 9.999509 10.284626 10.206392 10.434214 10.433341 32 H 5.545093 6.156687 6.827342 6.427641 5.617500 33 H 5.554055 6.156172 6.029344 4.912700 3.902596 34 H 1.082993 2.110134 3.400638 3.841538 3.432883 35 H 3.304135 2.190352 1.088584 2.162415 3.331270 36 H 3.477800 4.390902 4.382187 3.706149 2.727274 37 H 5.538454 6.342156 7.176943 7.585790 7.140503 38 H 7.184824 7.807874 8.355591 8.744984 8.444690 39 H 9.206458 9.654538 9.957335 10.338566 10.192730 40 H 8.290498 8.543064 8.221267 8.237703 8.247950 41 H 5.938797 6.356620 6.161619 6.096822 5.930048 42 H 4.315951 5.255400 5.274482 4.259531 2.958183 43 H 4.670284 5.864429 6.283182 5.523940 4.196967 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539859 1.475225 0.000000 26 C 6.100853 4.723351 3.020313 2.507306 1.401420 27 C 7.285639 5.975211 4.404352 3.778534 2.422135 28 C 7.450719 6.306155 5.207690 4.267529 2.792414 29 C 6.488314 5.517903 4.955741 3.765187 2.422326 30 C 5.126413 4.131523 3.774776 2.485970 1.400774 31 C 8.831525 7.726771 6.621497 5.705475 4.230371 32 H 6.297435 7.325430 9.051927 9.463196 10.891765 33 H 5.004932 6.456858 8.791485 8.601542 9.775739 34 H 2.958485 3.054347 4.257488 4.664566 6.008167 35 H 4.881910 5.286505 6.702457 6.299595 7.006747 36 H 1.085500 2.132700 4.487604 3.914778 4.949093 37 H 4.931517 3.482874 1.080120 2.213061 2.945912 38 H 6.298182 4.843558 2.718603 2.735290 2.162832 39 H 8.231042 6.870091 5.065382 4.654240 3.406311 40 H 6.949432 6.155299 5.899365 4.635143 3.406684 41 H 4.468958 3.733081 4.043123 2.677198 2.147318 42 H 2.751404 4.143595 6.477020 6.201749 7.348524 43 H 3.087596 4.117344 6.093119 6.141647 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400242 0.000000 29 C 2.790594 2.428144 1.399015 0.000000 30 C 2.416021 2.790845 2.407700 1.386854 0.000000 31 C 3.721598 2.455543 1.437958 2.455466 3.722568 32 H 11.915179 13.234553 13.615062 12.741043 11.366021 33 H 11.059377 12.181444 12.161592 11.015850 9.766599 34 H 6.925972 8.205684 8.662941 7.960809 6.633879 35 H 8.109613 8.965546 8.854976 7.866269 6.879808 36 H 6.272904 7.337058 7.316480 6.227111 4.935443 37 H 2.908885 4.244451 5.283850 5.315205 4.317208 38 H 1.084481 2.132812 3.385564 3.875007 3.404171 39 H 2.148895 1.084066 2.156907 3.408905 3.874888 40 H 3.874798 3.409075 2.155657 1.084227 2.150279 41 H 3.394477 3.874157 3.393450 2.147262 1.083373 42 H 8.615399 9.730277 9.748868 8.658002 7.388686 43 H 8.523239 9.739162 9.983644 9.070196 7.753224 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451893 4.168915 0.000000 34 H 10.059044 5.528214 6.130919 0.000000 35 H 9.979512 7.856919 7.020213 4.186052 0.000000 36 H 8.635664 6.863094 4.858791 3.969500 5.130506 37 H 6.626102 9.746418 9.768498 4.951926 7.499829 38 H 4.586282 11.770466 11.275002 6.809616 8.467772 39 H 2.674207 14.048236 13.162607 8.982910 9.873348 40 H 2.674190 13.215138 11.196249 8.583073 8.042317 41 H 4.599866 10.737702 8.880660 6.245090 6.215397 42 H 11.057500 5.194264 2.568154 4.799969 6.248142 43 H 11.346129 4.809647 3.514686 4.755909 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.626137 2.241177 0.000000 39 H 8.338144 4.694480 2.459339 0.000000 40 H 6.546381 6.338257 4.959183 4.301985 0.000000 41 H 4.127343 4.792583 4.296596 4.958215 2.482307 42 H 2.485821 7.482495 8.849573 10.700937 8.921073 43 H 3.241981 6.968882 8.559511 10.612366 9.504853 41 42 43 41 H 0.000000 42 H 6.566001 0.000000 43 H 7.118481 1.780127 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277769 0.0637782 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970489567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000126 -0.000119 0.000080 Rot= 1.000000 0.000002 -0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3226 239. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000653 -0.000000665 -0.000001066 2 9 0.000000897 0.000001624 0.000000047 3 9 0.000000800 0.000002190 0.000001006 4 8 0.000000663 0.000001615 -0.000002018 5 1 0.000000032 0.000001135 -0.000000474 6 7 0.000001127 0.000003888 -0.000000114 7 7 0.000000291 0.000001380 -0.000000715 8 7 -0.000001552 0.000002922 0.000000056 9 7 0.000000543 -0.000001485 -0.000000592 10 7 -0.000000273 -0.000003668 0.000000235 11 6 -0.000000525 0.000001390 0.000001756 12 6 0.000001623 0.000000647 -0.000000014 13 6 0.000000427 0.000000654 0.000000032 14 6 -0.000000859 -0.000000576 -0.000000340 15 6 0.000001604 0.000000429 0.000000056 16 6 -0.000000297 0.000001906 0.000000163 17 6 -0.000000764 0.000000270 -0.000000153 18 6 0.000001501 0.000000902 0.000001683 19 6 0.000000617 0.000002042 0.000000419 20 6 -0.000001910 0.000000702 0.000000315 21 6 -0.000000585 0.000000781 -0.000000479 22 6 0.000000844 0.000000538 0.000000740 23 6 0.000000694 -0.000000527 -0.000001746 24 6 -0.000001146 -0.000000921 0.000000047 25 6 -0.000000338 -0.000001448 -0.000000068 26 6 0.000000151 -0.000001692 -0.000001647 27 6 -0.000000355 -0.000001540 0.000000345 28 6 -0.000000237 -0.000003300 -0.000000448 29 6 -0.000000349 -0.000002199 0.000000850 30 6 -0.000000366 -0.000002789 0.000000207 31 6 -0.000001027 -0.000003235 0.000001700 32 1 0.000000408 0.000003011 -0.000000991 33 1 -0.000000079 0.000002327 0.000000985 34 1 0.000000127 0.000000775 -0.000000647 35 1 0.000000181 0.000001209 0.000001117 36 1 -0.000000182 0.000000302 0.000000906 37 1 -0.000000310 -0.000001031 -0.000001179 38 1 -0.000000380 -0.000002033 -0.000001030 39 1 -0.000000461 -0.000002827 -0.000000626 40 1 -0.000000361 -0.000002507 0.000001182 41 1 -0.000000093 -0.000001397 0.000000470 42 1 -0.000000053 0.000000714 0.000000581 43 1 0.000000626 0.000000486 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003888 RMS 0.000001267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001464 RMS 0.000000367 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -6.99D-10 DEPred=-6.00D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.04D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00171 0.00268 0.00779 0.00815 Eigenvalues --- 0.01391 0.01480 0.01520 0.01656 0.01780 Eigenvalues --- 0.01793 0.01874 0.01914 0.02004 0.02073 Eigenvalues --- 0.02096 0.02144 0.02147 0.02177 0.02181 Eigenvalues --- 0.02188 0.02205 0.02210 0.02233 0.02389 Eigenvalues --- 0.02450 0.02472 0.02519 0.02566 0.02630 Eigenvalues --- 0.02964 0.03262 0.04384 0.04881 0.05687 Eigenvalues --- 0.05803 0.05983 0.06507 0.06697 0.07071 Eigenvalues --- 0.07969 0.08532 0.09199 0.10127 0.12258 Eigenvalues --- 0.12923 0.14667 0.15806 0.15853 0.15981 Eigenvalues --- 0.15998 0.16002 0.16004 0.16031 0.16073 Eigenvalues --- 0.16396 0.16804 0.17821 0.19380 0.20870 Eigenvalues --- 0.22006 0.22468 0.22738 0.22903 0.23741 Eigenvalues --- 0.23847 0.24167 0.24396 0.24624 0.24792 Eigenvalues --- 0.25022 0.25482 0.26046 0.26613 0.27707 Eigenvalues --- 0.29644 0.29963 0.30681 0.31171 0.32598 Eigenvalues --- 0.33271 0.33776 0.34234 0.34452 0.34975 Eigenvalues --- 0.34990 0.35100 0.35255 0.35301 0.35406 Eigenvalues --- 0.35428 0.35449 0.35564 0.35662 0.35887 Eigenvalues --- 0.35996 0.36065 0.37181 0.40069 0.41937 Eigenvalues --- 0.42499 0.43373 0.45747 0.45868 0.46534 Eigenvalues --- 0.46606 0.47826 0.48044 0.49006 0.50424 Eigenvalues --- 0.50682 0.50974 0.51959 0.52387 0.53801 Eigenvalues --- 0.55014 0.56746 0.57101 0.58769 0.62847 Eigenvalues --- 0.64499 0.66401 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.03589609D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59826 0.40174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60633 -0.00000 0.00000 -0.00001 -0.00000 2.60632 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53405 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00001 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00001 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00001 0.00000 2.27354 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00001 -0.00000 2.14201 A15 1.92412 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00001 -0.00000 1.96313 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 0.00001 0.00000 1.97948 A22 2.00582 0.00000 -0.00001 0.00001 0.00000 2.00582 A23 2.00200 0.00000 -0.00000 0.00001 0.00000 2.00201 A24 2.11737 0.00000 0.00001 -0.00001 -0.00001 2.11737 A25 2.10850 -0.00000 0.00000 -0.00001 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 -0.00000 -0.00000 2.03198 A27 2.14729 0.00000 -0.00001 0.00002 0.00001 2.14730 A28 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07653 -0.00000 0.00000 -0.00001 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09758 A34 2.10968 0.00000 -0.00000 0.00000 0.00000 2.10969 A35 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 -0.00000 -0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 0.00000 -0.00000 0.00001 0.00001 2.01747 A38 2.06530 -0.00000 0.00001 -0.00001 -0.00001 2.06530 A39 2.18093 -0.00000 -0.00000 0.00000 -0.00000 2.18093 A40 2.15349 -0.00000 0.00001 -0.00002 -0.00001 2.15348 A41 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 -0.00000 0.00001 -0.00001 -0.00000 2.12905 A43 2.08491 0.00000 -0.00001 0.00001 0.00001 2.08492 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 -0.00000 0.00001 0.00000 2.03215 A46 2.12847 0.00000 -0.00000 0.00001 0.00001 2.12848 A47 1.93511 0.00000 -0.00000 0.00000 0.00000 1.93511 A48 1.94948 -0.00000 0.00001 -0.00001 -0.00001 1.94947 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99287 A50 2.19239 -0.00000 -0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00000 0.00000 2.09787 A52 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A54 2.25099 -0.00000 0.00000 -0.00001 -0.00001 2.25099 A55 1.99651 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 0.00000 2.07840 A57 2.20826 0.00000 -0.00000 0.00000 -0.00000 2.20826 A58 2.11657 0.00000 -0.00000 0.00000 0.00000 2.11657 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 0.00000 2.07915 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07533 -0.00000 0.00000 -0.00000 0.00000 2.07534 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 -0.00000 0.00000 -0.00000 2.10616 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A76 3.14167 0.00000 -0.00001 0.00001 0.00001 3.14168 A77 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 -0.00000 0.00000 3.13766 D3 -0.00909 0.00000 -0.00000 0.00000 0.00000 -0.00909 D4 3.13153 0.00000 -0.00001 0.00000 -0.00001 3.13152 D5 -0.89801 -0.00000 -0.00001 0.00001 -0.00000 -0.89801 D6 1.64448 -0.00000 -0.00001 0.00000 -0.00001 1.64447 D7 2.86403 0.00000 -0.00001 0.00001 -0.00000 2.86403 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 -0.00000 -0.00000 -0.00000 -0.00000 0.00552 D11 -3.13134 0.00000 -0.00000 0.00001 0.00001 -3.13133 D12 -0.00129 -0.00000 -0.00000 -0.00001 -0.00001 -0.00130 D13 3.13371 0.00000 -0.00001 0.00003 0.00002 3.13372 D14 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00285 0.00000 0.00000 0.00001 0.00001 -0.00284 D17 3.13426 -0.00000 0.00000 -0.00001 -0.00001 3.13425 D18 -3.13697 -0.00000 0.00001 -0.00003 -0.00002 -3.13699 D19 0.00014 -0.00000 0.00001 -0.00005 -0.00003 0.00010 D20 -0.82773 -0.00000 0.00000 0.00000 0.00000 -0.82772 D21 -2.98100 0.00000 -0.00000 0.00001 0.00001 -2.98099 D22 1.22522 -0.00000 -0.00000 0.00001 0.00001 1.22523 D23 2.30572 0.00000 -0.00001 0.00005 0.00003 2.30575 D24 0.15245 0.00000 -0.00001 0.00005 0.00004 0.15249 D25 -1.92452 0.00000 -0.00001 0.00005 0.00004 -1.92448 D26 -0.00555 -0.00000 -0.00000 0.00000 -0.00000 -0.00555 D27 -3.13534 -0.00000 -0.00001 0.00000 -0.00000 -3.13534 D28 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D29 -3.13782 0.00000 0.00000 -0.00000 0.00000 -3.13782 D30 1.20774 -0.00000 0.00000 0.00001 0.00001 1.20775 D31 -1.29210 -0.00000 0.00001 0.00000 0.00001 -1.29209 D32 -2.59618 -0.00000 0.00000 0.00001 0.00001 -2.59617 D33 -2.96646 -0.00000 0.00000 0.00000 0.00001 -2.96645 D34 0.81688 -0.00000 0.00001 0.00000 0.00001 0.81689 D35 -0.48720 -0.00000 0.00000 0.00001 0.00001 -0.48719 D36 -0.86418 0.00000 0.00001 0.00000 0.00001 -0.86417 D37 2.91915 0.00000 0.00001 0.00000 0.00001 2.91917 D38 1.61508 0.00000 0.00000 0.00001 0.00001 1.61509 D39 -0.03996 0.00000 -0.00001 0.00001 0.00001 -0.03995 D40 -2.56014 0.00000 0.00001 -0.00001 -0.00000 -2.56014 D41 2.45097 0.00000 -0.00001 0.00002 0.00001 2.45098 D42 -0.06921 0.00000 0.00000 -0.00001 -0.00000 -0.06921 D43 0.07405 0.00000 0.00001 0.00000 0.00001 0.07406 D44 2.66943 0.00000 0.00001 -0.00001 -0.00000 2.66943 D45 -2.39730 0.00000 0.00001 -0.00000 0.00001 -2.39730 D46 0.19808 0.00000 0.00001 -0.00001 -0.00000 0.19807 D47 -2.87017 -0.00000 0.00002 -0.00003 -0.00001 -2.87018 D48 0.28649 -0.00000 0.00002 -0.00003 -0.00001 0.28648 D49 -0.28117 0.00000 0.00000 0.00000 0.00000 -0.28117 D50 2.87550 0.00000 0.00000 -0.00000 -0.00000 2.87549 D51 2.29928 -0.00000 0.00001 -0.00002 -0.00001 2.29927 D52 -0.82724 -0.00000 0.00001 -0.00002 -0.00001 -0.82725 D53 0.06234 -0.00000 -0.00002 0.00001 -0.00001 0.06233 D54 3.06663 -0.00000 -0.00002 0.00003 0.00001 3.06665 D55 -2.48405 -0.00000 -0.00001 -0.00001 -0.00002 -2.48407 D56 0.52024 0.00000 -0.00000 0.00001 0.00000 0.52024 D57 1.22965 0.00000 -0.00003 0.00002 -0.00001 1.22964 D58 -2.04925 0.00000 -0.00002 0.00003 0.00001 -2.04923 D59 -0.20645 0.00000 0.00000 0.00001 0.00001 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 -0.00000 0.00001 -0.00002 -0.00000 2.32195 D62 -0.03008 -0.00000 0.00001 -0.00001 -0.00001 -0.03009 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00001 0.00000 -0.02280 D66 2.91643 -0.00000 -0.00001 0.00001 0.00000 2.91643 D67 -2.83370 0.00000 0.00001 -0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 0.00001 -0.00002 -0.00001 0.50812 D69 0.50613 0.00000 0.00001 -0.00000 0.00000 0.50613 D70 -2.43522 0.00000 0.00001 -0.00002 -0.00001 -2.43523 D71 -0.27038 -0.00000 -0.00001 0.00001 -0.00000 -0.27038 D72 2.65593 0.00000 -0.00001 0.00002 0.00001 2.65594 D73 2.74658 0.00000 0.00002 0.00000 0.00002 2.74660 D74 -0.25213 -0.00000 0.00001 -0.00001 -0.00000 -0.25214 D75 -0.11289 -0.00000 0.00001 -0.00005 -0.00004 -0.11293 D76 3.01546 -0.00000 0.00001 -0.00006 -0.00004 3.01542 D77 1.20666 -0.00000 0.00001 -0.00005 -0.00004 1.20662 D78 -1.94818 -0.00000 0.00001 -0.00005 -0.00004 -1.94822 D79 -2.73017 -0.00000 0.00001 -0.00005 -0.00004 -2.73021 D80 0.39817 0.00000 0.00001 -0.00005 -0.00004 0.39814 D81 0.00820 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 -0.00000 -0.00000 0.00000 -0.00000 -3.13941 D83 -3.13232 -0.00000 0.00001 -0.00000 0.00001 -3.13230 D84 0.00327 0.00000 0.00001 0.00000 0.00001 0.00328 D85 -3.05889 0.00000 0.00011 0.00003 0.00014 -3.05874 D86 0.08402 0.00000 0.00011 0.00003 0.00014 0.08416 D87 0.08897 -0.00000 0.00011 0.00003 0.00014 0.08911 D88 -3.05131 -0.00000 0.00011 0.00002 0.00014 -3.05117 D89 -3.13538 -0.00000 0.00001 -0.00000 0.00000 -3.13537 D90 0.01194 -0.00000 0.00001 0.00000 0.00002 0.01195 D91 0.00491 -0.00000 0.00001 0.00000 0.00001 0.00492 D92 -3.13096 0.00000 0.00001 0.00001 0.00002 -3.13094 D93 3.13649 0.00000 -0.00000 0.00000 -0.00000 3.13649 D94 -0.00399 0.00000 -0.00000 0.00000 -0.00000 -0.00399 D95 -0.00382 0.00000 -0.00000 -0.00000 -0.00001 -0.00382 D96 3.13889 0.00000 -0.00000 -0.00000 -0.00001 3.13889 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13345 -0.00000 -0.00001 -0.00001 -0.00002 3.13344 D100 -0.00540 -0.00000 -0.00001 -0.00000 -0.00001 -0.00541 D101 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D103 3.13782 -0.00000 -0.00000 -0.00000 -0.00001 3.13781 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D105 0.00212 -0.00000 0.00000 -0.00000 0.00000 0.00212 D106 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.214796D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646217 5.301193 7.296587 2 9 0 -1.111820 7.921608 3.842667 3 9 0 3.888769 9.620236 3.883471 4 8 0 3.115000 5.624574 4.903681 5 1 0 3.257048 5.387637 3.965571 6 7 0 5.256369 7.457055 0.950245 7 7 0 4.349478 6.053142 2.457964 8 7 0 4.951258 7.088431 3.082115 9 7 0 2.054176 7.542681 8.479312 10 7 0 -0.390749 9.413229 15.446704 11 6 0 4.555704 6.320147 1.180938 12 6 0 5.483471 7.914646 2.169817 13 6 0 4.939466 7.173560 4.534513 14 6 0 3.539679 6.927034 5.063234 15 6 0 2.419492 8.005492 4.927339 16 6 0 1.063564 7.509463 4.595158 17 6 0 0.117194 8.360331 4.154958 18 6 0 0.345782 9.791643 4.256686 19 6 0 1.633443 10.180100 4.202821 20 6 0 2.658919 9.344538 4.365272 21 6 0 3.075375 7.577865 6.296567 22 6 0 2.295986 6.917895 7.364727 23 6 0 1.008536 5.522777 8.872090 24 6 0 1.323563 6.765072 9.351130 25 6 0 0.953247 7.318332 10.667586 26 6 0 0.297061 6.535609 11.627139 27 6 0 -0.051837 7.069526 12.857253 28 6 0 0.257844 8.404586 13.144286 29 6 0 0.916440 9.196200 12.197267 30 6 0 1.259666 8.651560 10.968883 31 6 0 -0.101459 8.963247 14.419639 32 1 0 4.187661 5.672901 0.398136 33 1 0 6.011246 8.818470 2.437691 34 1 0 0.834391 6.458670 4.722389 35 1 0 -0.485602 10.427649 4.555540 36 1 0 3.702643 8.371824 6.689599 37 1 0 0.444290 4.734187 9.347919 38 1 0 0.058776 5.498249 11.419287 39 1 0 -0.559154 6.460332 13.596653 40 1 0 1.154004 10.228970 12.426387 41 1 0 1.769204 9.255210 10.227483 42 1 0 5.325996 8.148511 4.820343 43 1 0 5.584663 6.391619 4.943953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138376 0.000000 3 F 5.944118 5.281373 0.000000 4 O 2.826287 4.926269 4.195815 0.000000 5 H 3.701069 5.052041 4.280269 0.977940 0.000000 6 N 7.612949 7.009690 3.892750 4.855214 4.167969 7 N 5.593328 5.935852 3.868912 2.772929 1.977164 8 N 5.646175 6.167134 2.860261 2.972006 2.558035 9 N 2.567009 5.627219 5.366910 4.193998 5.144412 10 N 9.353206 11.721712 12.331483 11.738803 12.701504 11 C 6.848690 6.462996 4.317300 4.051946 3.210960 12 C 6.916533 6.804142 2.896330 4.281133 3.816735 13 C 4.688315 6.136473 2.741176 2.421635 2.518679 14 C 3.349093 4.910744 2.960919 1.379206 1.911671 15 C 3.677570 3.695094 2.419884 2.480536 2.911985 16 C 3.537465 2.338462 3.597728 2.802924 3.116070 17 C 4.643928 1.341820 3.985705 4.126959 4.327985 18 C 5.576403 2.406876 3.566711 5.044961 5.287294 19 C 5.777134 3.573090 2.345618 4.841387 5.065577 20 C 5.095764 4.064028 1.349323 3.786295 4.021764 21 C 2.868059 4.865428 3.264341 2.399384 3.203692 22 C 1.743722 5.002548 4.686016 2.898311 3.849621 23 C 1.714044 5.961996 7.069034 4.493977 5.398888 24 C 2.543264 6.132848 6.680384 4.928467 5.885570 25 C 3.989071 7.155974 7.742110 6.384716 7.345208 26 C 4.700817 8.031434 9.076325 7.346812 8.293309 27 C 6.077120 9.116598 10.127352 8.681938 9.635324 28 C 6.764185 9.414316 10.021183 9.154200 10.116620 29 C 6.302405 8.691246 8.839330 8.413476 9.367198 30 C 4.985993 7.545842 7.619290 7.027914 7.980545 31 C 8.197735 10.676056 11.285583 10.585168 11.547817 32 H 7.361096 6.708650 5.274311 4.631725 3.697839 33 H 7.418462 7.315490 2.690356 4.966922 4.657320 34 H 2.936888 2.588791 4.475322 2.435110 2.754840 35 H 6.191812 2.679660 4.498746 6.012908 6.305331 36 H 3.745143 5.611308 3.076936 3.328995 4.065003 37 H 2.444194 6.548964 8.099265 5.260868 6.108049 38 H 4.422155 8.040406 9.404688 7.197887 8.111661 39 H 6.774813 9.878309 11.140687 9.474474 10.414979 40 H 7.130224 9.172683 8.990601 9.035323 9.972296 41 H 4.923365 7.130545 6.698678 6.582974 7.508884 42 H 5.270652 6.515582 2.260382 3.356442 3.554378 43 H 4.715429 6.956765 3.797980 2.586351 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182190 6.613907 6.142407 0.000000 10 N 15.680047 14.229100 13.668386 7.617162 0.000000 11 C 1.355253 1.320840 2.088348 7.811434 15.412548 12 C 1.322240 2.198673 1.340959 7.190839 14.595477 13 C 3.609401 2.432175 1.454938 4.901285 12.349219 14 C 4.488276 2.864767 2.437916 3.775623 11.377428 15 C 4.915886 3.692469 3.264306 3.600578 10.978898 16 C 5.555875 4.181589 4.192938 4.008625 11.112849 17 C 6.123497 5.110296 5.112426 4.808377 11.352097 18 C 6.363703 5.765532 5.467850 5.080060 11.220614 19 C 5.578514 5.239575 4.671434 5.041961 11.450343 20 C 4.687403 4.162823 3.462850 4.531858 11.493621 21 C 5.775335 4.322382 3.753823 2.410075 9.955279 22 C 7.085205 5.388965 5.041856 1.300435 8.874885 23 C 9.194626 7.251496 7.177753 2.308170 7.766541 24 C 9.301649 7.561662 7.250191 1.377873 6.863499 25 C 10.628397 8.974017 8.577664 2.459862 5.388403 26 C 11.808465 10.036364 9.746004 3.743054 4.831445 27 C 13.042395 11.337981 10.981103 4.881140 3.508997 28 C 13.212785 11.681961 11.180683 5.072639 2.595990 29 C 12.180112 10.794377 10.188643 4.225134 3.509228 30 C 10.852354 9.419896 8.847165 2.838806 4.832690 31 C 14.573932 13.090500 12.553259 6.477055 1.158031 32 H 2.151782 2.100871 3.128985 8.564651 16.168218 33 H 2.153087 3.226285 2.128824 7.333978 14.511157 34 H 5.897434 4.200940 4.476124 4.096026 11.191127 35 H 7.402217 6.849389 6.548344 5.492677 10.938715 36 H 6.015900 4.868410 4.027416 2.570602 9.722513 37 H 10.054404 8.028798 8.069419 3.351693 7.732134 38 H 11.851276 9.951047 9.796606 4.099363 5.634646 39 H 13.955121 12.179115 11.887584 5.847063 3.488646 40 H 12.498589 11.270228 10.563973 4.858586 3.489127 41 H 10.072776 8.790703 8.116445 2.463750 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132610 43 H 4.146400 2.796496 2.086429 5.127187 12.455659 11 12 13 14 15 11 C 0.000000 12 C 2.093098 0.000000 13 C 3.481674 2.537113 0.000000 14 C 4.058675 3.622923 1.516485 0.000000 15 C 4.630260 4.123124 2.682665 1.560883 0.000000 16 C 5.026570 5.057868 3.890903 2.586399 1.481529 17 C 5.719049 5.739020 4.980642 3.820040 2.454192 18 C 6.263781 5.854399 5.294665 4.365487 2.817869 19 C 5.707068 4.907963 4.480970 3.867361 2.423163 20 C 4.783798 3.852624 3.153203 2.665936 1.471832 21 C 5.472010 4.789825 2.596754 1.469786 1.577286 22 C 6.610815 6.175813 3.881167 2.616051 2.671886 23 C 8.507175 8.406340 6.082094 4.783932 4.869880 24 C 8.797541 8.378402 6.036672 4.829436 4.723306 25 C 10.196596 9.648347 7.316111 6.184780 5.964268 26 C 11.282977 10.873892 8.500838 7.331618 7.180012 27 C 12.574869 12.065453 9.705252 8.582891 8.358650 28 C 12.881699 12.164958 9.877307 8.846299 8.505893 29 C 11.953051 11.092787 8.887835 7.932523 7.518564 30 C 10.587881 9.788112 7.558209 6.561184 6.185697 31 C 14.280698 13.503672 11.239644 10.244333 9.867940 32 H 1.080352 3.137418 4.463945 4.873999 5.392688 33 H 3.152720 1.080370 2.872473 4.071811 4.445219 34 H 5.138991 5.499948 4.171091 2.766608 2.224232 35 H 7.326273 6.901934 6.326208 5.358632 3.800612 36 H 5.939903 4.879426 2.758616 2.181522 2.210483 37 H 9.280009 9.329191 7.023248 5.722633 5.843319 38 H 11.212567 10.991769 8.603947 7.386306 7.348784 39 H 13.428753 13.007726 10.623836 9.478263 9.296066 40 H 12.381865 11.370911 9.270756 8.414882 7.923448 41 H 9.910558 8.973231 6.840594 5.935019 5.484177 42 H 4.145061 2.665480 1.087030 2.177597 2.911987 43 H 3.901813 3.166336 1.093321 2.117276 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416221 1.453016 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442439 2.733727 2.358452 1.332724 0.000000 21 C 2.635689 3.734913 4.063570 3.637934 2.650372 22 C 3.088580 4.138885 4.660648 4.591143 3.875183 23 C 4.716153 5.576517 6.321742 6.624443 6.135229 24 C 4.820891 5.567798 6.005793 6.185752 5.770234 25 C 6.076437 6.648238 6.898255 7.102504 6.836226 26 C 7.140355 7.693857 8.057773 8.377871 8.136532 27 C 8.348645 8.799129 9.029827 9.349601 9.199870 28 C 8.633540 8.990536 8.995615 9.219247 9.149850 29 C 7.788376 8.125036 7.983297 8.086614 8.024861 30 C 6.478211 6.915174 6.869393 6.946635 6.785706 31 C 9.999560 10.284696 10.206462 10.434269 10.433377 32 H 5.545082 6.156679 6.827333 6.427635 5.617485 33 H 5.554072 6.156195 6.029368 4.912726 3.902616 34 H 1.082993 2.110134 3.400637 3.841546 3.432881 35 H 3.304133 2.190350 1.088585 2.162416 3.331267 36 H 3.477800 4.390898 4.382176 3.706146 2.727275 37 H 5.538447 6.342141 7.176923 7.585782 7.140496 38 H 7.184937 7.808034 8.355744 8.745095 8.444751 39 H 9.206563 9.654690 9.957485 10.338676 10.192793 40 H 8.290479 8.543027 8.221222 8.237675 8.247943 41 H 5.938741 6.356532 6.161518 6.096754 5.930016 42 H 4.315949 5.255399 5.274478 4.259535 2.958187 43 H 4.670285 5.864431 6.283182 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613839 2.216925 1.368218 0.000000 25 C 4.865860 3.587782 2.539859 1.475225 0.000000 26 C 6.100846 4.723346 3.020318 2.507304 1.401419 27 C 7.285634 5.975208 4.404355 3.778533 2.422135 28 C 7.450718 6.306154 5.207688 4.267528 2.792414 29 C 6.488318 5.517904 4.955736 3.765186 2.422326 30 C 5.126417 4.131524 3.774770 2.485969 1.400774 31 C 8.831526 7.726771 6.621497 5.705474 4.230372 32 H 6.297425 7.325423 9.051921 9.463192 10.891762 33 H 5.004934 6.456858 8.791484 8.601537 9.775732 34 H 2.958486 3.054357 4.257493 4.664592 6.008204 35 H 4.881905 5.286504 6.702449 6.299621 7.006799 36 H 1.085500 2.132696 4.487600 3.914769 4.949081 37 H 4.931517 3.482874 1.080120 2.213058 2.945906 38 H 6.298169 4.843549 2.718613 2.735288 2.162831 39 H 8.231034 6.870087 5.065388 4.654240 3.406311 40 H 6.949440 6.155302 5.899359 4.635142 3.406684 41 H 4.468967 3.733084 4.043113 2.677195 2.147317 42 H 2.751394 4.143581 6.477005 6.201726 7.348495 43 H 3.087600 4.117342 6.093118 6.141632 7.420835 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428144 1.399015 0.000000 30 C 2.416021 2.790844 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915181 13.234557 13.615061 12.741037 11.366013 33 H 11.059354 12.181422 12.161583 11.015855 9.766606 34 H 6.926053 8.205764 8.662987 7.960817 6.633876 35 H 8.109749 8.965689 8.855057 7.866268 6.879783 36 H 6.272876 7.337033 7.316467 6.227112 4.935449 37 H 2.908890 4.244452 5.283843 5.315192 4.317195 38 H 1.084481 2.132814 3.385565 3.875007 3.404170 39 H 2.148897 1.084066 2.156906 3.408904 3.874888 40 H 3.874798 3.409074 2.155657 1.084226 2.150280 41 H 3.394476 3.874157 3.393451 2.147263 1.083373 42 H 8.615341 9.730222 9.748834 8.657993 7.388683 43 H 8.523171 9.739097 9.983612 9.070201 7.753239 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451884 4.168914 0.000000 34 H 10.059094 5.528201 6.130931 0.000000 35 H 9.979603 7.856909 7.020240 4.186050 0.000000 36 H 8.635652 6.863085 4.858792 3.969502 5.130499 37 H 6.626095 9.746416 9.768501 4.951924 7.499807 38 H 4.586284 11.770470 11.274965 6.809731 8.467960 39 H 2.674205 14.048243 13.162575 8.983014 9.873536 40 H 2.674190 13.215130 11.196265 8.583059 8.042264 41 H 4.599869 10.737687 8.880682 6.245044 6.215279 42 H 11.057465 5.194262 2.568159 4.799966 6.248141 43 H 11.346095 4.809638 3.514673 4.755908 7.299899 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626096 2.241200 0.000000 39 H 8.338111 4.694488 2.459342 0.000000 40 H 6.546395 6.338241 4.959183 4.301983 0.000000 41 H 4.127369 4.792565 4.296594 4.958215 2.482309 42 H 2.485812 7.482486 8.849495 10.700867 8.921083 43 H 3.241989 6.968890 8.559409 10.612277 9.504884 41 42 43 41 H 0.000000 42 H 6.566027 0.000000 43 H 7.118537 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637781 0.0619031 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968420344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000134 0.000091 -0.000061 Rot= 1.000000 -0.000002 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000000245 -0.000000709 2 9 -0.000000043 0.000001171 -0.000000151 3 9 -0.000000122 0.000001023 0.000001124 4 8 0.000000086 0.000001035 -0.000001340 5 1 0.000000041 0.000001288 -0.000000851 6 7 0.000000256 0.000002324 -0.000000076 7 7 0.000000653 0.000002358 -0.000001026 8 7 -0.000000215 0.000002229 -0.000000273 9 7 -0.000000378 -0.000001006 -0.000000461 10 7 -0.000000498 -0.000003826 0.000000457 11 6 -0.000000372 0.000001479 -0.000000516 12 6 0.000000939 0.000001800 0.000001579 13 6 -0.000000020 0.000000891 0.000000253 14 6 0.000000698 0.000000856 -0.000000621 15 6 0.000000422 -0.000000038 0.000000493 16 6 -0.000000000 0.000001279 -0.000000101 17 6 0.000000283 0.000001748 0.000000214 18 6 0.000000076 0.000000517 0.000000773 19 6 0.000000150 0.000001362 0.000000539 20 6 0.000001061 0.000001932 0.000001200 21 6 -0.000000578 0.000000558 0.000000153 22 6 0.000000427 0.000000144 -0.000000183 23 6 -0.000000169 -0.000000399 -0.000001072 24 6 -0.000000117 -0.000001430 -0.000000007 25 6 -0.000000105 -0.000001513 -0.000000061 26 6 -0.000000143 -0.000001855 -0.000000841 27 6 -0.000000295 -0.000002082 -0.000000133 28 6 -0.000000407 -0.000003130 -0.000000160 29 6 -0.000000429 -0.000002298 0.000001042 30 6 -0.000000404 -0.000002191 0.000000211 31 6 -0.000000433 -0.000002952 0.000000813 32 1 0.000000427 0.000002884 -0.000000963 33 1 0.000000174 0.000002070 0.000000788 34 1 0.000000106 0.000000872 -0.000000618 35 1 0.000000428 0.000001277 0.000001343 36 1 0.000000078 0.000000163 0.000000402 37 1 -0.000000319 -0.000001061 -0.000001342 38 1 -0.000000489 -0.000002054 -0.000001082 39 1 -0.000000510 -0.000002923 -0.000000756 40 1 -0.000000240 -0.000002433 0.000001069 41 1 -0.000000131 -0.000001401 0.000000732 42 1 0.000000090 0.000000845 0.000000497 43 1 0.000000323 0.000000732 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000807 RMS 0.000000185 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.35D-10 DEPred=-1.21D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.19D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00017 0.00175 0.00277 0.00643 0.00842 Eigenvalues --- 0.01302 0.01443 0.01504 0.01680 0.01786 Eigenvalues --- 0.01800 0.01877 0.01931 0.02012 0.02074 Eigenvalues --- 0.02097 0.02145 0.02155 0.02178 0.02181 Eigenvalues --- 0.02191 0.02206 0.02212 0.02235 0.02363 Eigenvalues --- 0.02418 0.02474 0.02519 0.02560 0.02662 Eigenvalues --- 0.03153 0.03278 0.04409 0.04891 0.05703 Eigenvalues --- 0.05779 0.05897 0.06522 0.06700 0.07085 Eigenvalues --- 0.07943 0.08559 0.09215 0.10133 0.12257 Eigenvalues --- 0.12896 0.14756 0.15738 0.15864 0.15981 Eigenvalues --- 0.15995 0.16000 0.16005 0.16050 0.16079 Eigenvalues --- 0.16299 0.16780 0.17888 0.19444 0.20930 Eigenvalues --- 0.22015 0.22290 0.22827 0.22909 0.23765 Eigenvalues --- 0.23854 0.24179 0.24442 0.24590 0.24823 Eigenvalues --- 0.25027 0.25647 0.26074 0.26720 0.27863 Eigenvalues --- 0.29801 0.30105 0.30750 0.31188 0.32659 Eigenvalues --- 0.33313 0.34172 0.34226 0.34548 0.34984 Eigenvalues --- 0.35036 0.35122 0.35253 0.35303 0.35426 Eigenvalues --- 0.35439 0.35456 0.35566 0.35673 0.35914 Eigenvalues --- 0.36008 0.36155 0.37286 0.40041 0.41950 Eigenvalues --- 0.42497 0.43600 0.45735 0.45871 0.46420 Eigenvalues --- 0.46609 0.47773 0.48013 0.48972 0.50201 Eigenvalues --- 0.50738 0.51577 0.52020 0.52464 0.53493 Eigenvalues --- 0.55159 0.55894 0.56879 0.58678 0.61649 Eigenvalues --- 0.64280 0.67666 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.47987965D-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= 1.65262848D-04 Quartic linear search produced a step of -0.09769. Iteration 1 RMS(Cart)= 0.00013896 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 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53405 -0.00000 -0.00000 -0.00000 -0.00000 2.53405 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 0.00000 0.00000 1.97948 A22 2.00582 -0.00000 -0.00000 0.00000 0.00000 2.00582 A23 2.00201 0.00000 -0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00000 -0.00000 2.03198 A27 2.14730 -0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94750 0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 0.00000 0.00000 -0.00001 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09758 A34 2.10969 -0.00000 -0.00000 0.00000 0.00000 2.10969 A35 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 0.00000 -0.00000 0.00000 0.00000 2.01748 A38 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18093 -0.00000 0.00000 -0.00000 -0.00000 2.18093 A40 2.15348 -0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12904 A43 2.08492 -0.00000 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2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 -0.00000 0.00001 0.00001 3.13766 D3 -0.00909 -0.00000 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0.00000 -2.98099 D22 1.22523 0.00000 -0.00000 0.00000 -0.00000 1.22523 D23 2.30575 0.00000 -0.00000 0.00002 0.00002 2.30577 D24 0.15249 0.00000 -0.00000 0.00003 0.00002 0.15251 D25 -1.92448 0.00000 -0.00000 0.00002 0.00002 -1.92446 D26 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D27 -3.13534 -0.00000 0.00000 -0.00001 -0.00001 -3.13535 D28 -0.00175 -0.00000 -0.00000 0.00001 0.00001 -0.00174 D29 -3.13782 -0.00000 -0.00000 -0.00000 -0.00000 -3.13782 D30 1.20775 -0.00000 -0.00000 -0.00000 -0.00000 1.20775 D31 -1.29209 -0.00000 -0.00000 0.00000 0.00000 -1.29209 D32 -2.59617 0.00000 -0.00000 0.00000 0.00000 -2.59617 D33 -2.96645 -0.00000 -0.00000 -0.00000 -0.00000 -2.96645 D34 0.81689 0.00000 -0.00000 0.00000 -0.00000 0.81689 D35 -0.48719 0.00000 -0.00000 0.00000 0.00000 -0.48718 D36 -0.86417 -0.00000 -0.00000 -0.00000 -0.00000 -0.86418 D37 2.91917 0.00000 -0.00000 0.00000 0.00000 2.91917 D38 1.61509 0.00000 -0.00000 0.00000 0.00000 1.61509 D39 -0.03995 0.00000 -0.00000 0.00001 0.00001 -0.03994 D40 -2.56014 0.00000 0.00000 0.00000 0.00000 -2.56014 D41 2.45098 -0.00000 -0.00000 0.00001 0.00001 2.45099 D42 -0.06921 0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07406 0.00000 -0.00000 -0.00000 -0.00000 0.07406 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 0.00000 -0.00000 -0.00000 -0.00001 -2.39730 D46 0.19807 0.00000 0.00000 -0.00001 -0.00000 0.19807 D47 -2.87018 0.00000 0.00000 -0.00001 -0.00000 -2.87019 D48 0.28648 0.00000 0.00000 -0.00001 -0.00000 0.28647 D49 -0.28117 -0.00000 -0.00000 0.00000 0.00000 -0.28117 D50 2.87549 -0.00000 0.00000 0.00000 0.00000 2.87550 D51 2.29927 -0.00000 0.00000 -0.00000 -0.00000 2.29927 D52 -0.82725 -0.00000 0.00000 -0.00000 -0.00000 -0.82725 D53 0.06233 -0.00000 0.00000 0.00000 0.00000 0.06233 D54 3.06665 -0.00000 -0.00000 0.00000 0.00000 3.06665 D55 -2.48407 0.00000 0.00000 -0.00001 -0.00000 -2.48408 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04923 -0.00000 -0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00001 -0.00001 2.32194 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 0.00000 -2.83370 D68 0.50812 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50613 0.00000 -0.00000 0.00000 0.00000 0.50613 D70 -2.43523 0.00000 0.00000 0.00000 0.00000 -2.43523 D71 -0.27038 -0.00000 0.00000 -0.00001 -0.00001 -0.27039 D72 2.65594 -0.00000 -0.00000 -0.00001 -0.00001 2.65593 D73 2.74660 -0.00000 -0.00000 0.00001 0.00001 2.74661 D74 -0.25214 0.00000 0.00000 0.00001 0.00001 -0.25213 D75 -0.11293 -0.00000 0.00000 0.00001 0.00001 -0.11292 D76 3.01542 0.00000 0.00000 0.00002 0.00002 3.01544 D77 1.20662 -0.00000 0.00000 0.00001 0.00001 1.20663 D78 -1.94822 -0.00000 0.00000 0.00002 0.00002 -1.94820 D79 -2.73021 -0.00000 0.00000 0.00001 0.00001 -2.73020 D80 0.39814 -0.00000 0.00000 0.00002 0.00002 0.39816 D81 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D83 -3.13230 0.00000 -0.00000 -0.00003 -0.00003 -3.13233 D84 0.00328 -0.00000 -0.00000 -0.00002 -0.00002 0.00326 D85 -3.05874 -0.00000 -0.00001 -0.00023 -0.00024 -3.05898 D86 0.08416 -0.00000 -0.00001 -0.00022 -0.00024 0.08392 D87 0.08911 -0.00000 -0.00001 -0.00024 -0.00025 0.08886 D88 -3.05117 -0.00000 -0.00001 -0.00023 -0.00025 -3.05142 D89 -3.13537 0.00000 -0.00000 -0.00001 -0.00001 -3.13538 D90 0.01195 -0.00000 -0.00000 -0.00003 -0.00003 0.01192 D91 0.00492 -0.00000 -0.00000 -0.00001 -0.00001 0.00490 D92 -3.13094 -0.00000 -0.00000 -0.00003 -0.00003 -3.13098 D93 3.13649 -0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00399 -0.00000 0.00000 0.00001 0.00001 -0.00398 D95 -0.00382 0.00000 0.00000 0.00001 0.00001 -0.00381 D96 3.13889 0.00000 0.00000 0.00001 0.00001 3.13890 D97 -0.00251 -0.00000 0.00000 0.00001 0.00001 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13344 0.00000 0.00000 0.00002 0.00003 3.13346 D100 -0.00541 0.00000 0.00000 0.00001 0.00002 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13781 0.00000 0.00000 0.00001 0.00001 3.13783 D104 -0.00219 0.00000 0.00000 0.00001 0.00001 -0.00218 D105 0.00212 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000800 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-7.604037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646314 5.301162 7.296620 2 9 0 -1.111846 7.921486 3.842727 3 9 0 3.888699 9.620257 3.883449 4 8 0 3.115055 5.624575 4.903686 5 1 0 3.257101 5.387640 3.965575 6 7 0 5.256351 7.457088 0.950223 7 7 0 4.349494 6.053169 2.457958 8 7 0 4.951250 7.088479 3.082098 9 7 0 2.054189 7.542681 8.479312 10 7 0 -0.390769 9.413268 15.446680 11 6 0 4.555711 6.320166 1.180929 12 6 0 5.483445 7.914695 2.169790 13 6 0 4.939473 7.173612 4.534495 14 6 0 3.539698 6.927047 5.063232 15 6 0 2.419482 8.005474 4.927343 16 6 0 1.063562 7.509406 4.595185 17 6 0 0.117161 8.360244 4.154996 18 6 0 0.345713 9.791563 4.256714 19 6 0 1.633362 10.180058 4.202823 20 6 0 2.658862 9.344526 4.365267 21 6 0 3.075389 7.577872 6.296567 22 6 0 2.296026 6.917888 7.364737 23 6 0 1.008620 5.522748 8.872117 24 6 0 1.323597 6.765063 9.351139 25 6 0 0.953257 7.318334 10.667584 26 6 0 0.296836 6.535693 11.627042 27 6 0 -0.052068 7.069619 12.857151 28 6 0 0.257836 8.404608 13.144273 29 6 0 0.916658 9.196142 12.197346 30 6 0 1.259890 8.651493 10.968967 31 6 0 -0.101474 8.963277 14.419620 32 1 0 4.187682 5.672905 0.398133 33 1 0 6.011195 8.818536 2.437656 34 1 0 0.834422 6.458606 4.722425 35 1 0 -0.485684 10.427547 4.555581 36 1 0 3.702640 8.371849 6.689591 37 1 0 0.444420 4.734135 9.347961 38 1 0 0.058353 5.498393 11.419118 39 1 0 -0.559570 6.460488 13.596476 40 1 0 1.154392 10.228858 12.426532 41 1 0 1.769602 9.255083 10.227637 42 1 0 5.325975 8.148575 4.820319 43 1 0 5.584698 6.391691 4.943929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826293 4.926268 4.195817 0.000000 5 H 3.701077 5.052045 4.280269 0.977940 0.000000 6 N 7.612959 7.009720 3.892761 4.855215 4.167969 7 N 5.593331 5.935859 3.868911 2.772926 1.977160 8 N 5.646176 6.167138 2.860259 2.972004 2.558032 9 N 2.567008 5.627183 5.366908 4.194004 5.144416 10 N 9.353213 11.721650 12.331464 11.738812 12.701511 11 C 6.848696 6.463018 4.317305 4.051945 3.210958 12 C 6.916540 6.804162 2.896340 4.281134 3.816734 13 C 4.688315 6.136474 2.741179 2.421635 2.518678 14 C 3.349094 4.910743 2.960924 1.379206 1.911670 15 C 3.677576 3.695094 2.419884 2.480536 2.911985 16 C 3.537470 2.338462 3.597729 2.802923 3.116072 17 C 4.643931 1.341819 3.985708 4.126959 4.327987 18 C 5.576406 2.406876 3.566710 5.044959 5.287294 19 C 5.777143 3.573091 2.345618 4.841389 5.065579 20 C 5.095771 4.064029 1.349324 3.786296 4.021764 21 C 2.868061 4.865422 3.264345 2.399387 3.203694 22 C 1.743723 5.002535 4.686019 2.898317 3.849626 23 C 1.714043 5.961970 7.069034 4.493983 5.398895 24 C 2.543266 6.132804 6.680383 4.928476 5.885578 25 C 3.989074 7.155914 7.742103 6.384725 7.345216 26 C 4.700821 8.031212 9.076302 7.346837 8.293327 27 C 6.077125 9.116394 10.127326 8.681960 9.635340 28 C 6.764191 9.414254 10.021169 9.154209 10.116628 29 C 6.302410 8.691330 8.839332 8.413472 9.367198 30 C 4.985998 7.545948 7.619298 7.027909 7.980543 31 C 8.197742 10.675993 11.285566 10.585178 11.547824 32 H 7.361105 6.708677 5.274316 4.631724 3.697838 33 H 7.418466 7.315506 2.690365 4.966922 4.657318 34 H 2.936891 2.588792 4.475323 2.435107 2.754843 35 H 6.191812 2.679660 4.498744 6.012905 6.305331 36 H 3.745141 5.611304 3.076942 3.328998 4.065005 37 H 2.444191 6.548952 8.099268 5.260871 6.108054 38 H 4.422161 8.040052 9.404660 7.197930 8.111692 39 H 6.774817 9.878013 11.140653 9.474504 10.415000 40 H 7.130229 9.172867 8.990612 9.035310 9.972289 41 H 4.923368 7.130799 6.698705 6.582954 7.508874 42 H 5.270649 6.515581 2.260384 3.356441 3.554376 43 H 4.715430 6.956768 3.797982 2.586354 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182197 6.613908 6.142408 0.000000 10 N 15.680047 14.229099 13.668383 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412547 12 C 1.322240 2.198673 1.340959 7.190845 14.595476 13 C 3.609401 2.432175 1.454938 4.901290 12.349223 14 C 4.488283 2.864766 2.437916 3.775625 11.377428 15 C 4.915896 3.692466 3.264301 3.600569 10.978881 16 C 5.555894 4.181592 4.192938 4.008602 11.112818 17 C 6.123523 5.110301 5.112428 4.808346 11.352047 18 C 6.363727 5.765533 5.467848 5.080029 11.220555 19 C 5.578533 5.239575 4.671432 5.041945 11.450300 20 C 4.687419 4.162822 3.462848 4.531847 11.493593 21 C 5.775342 4.322381 3.753821 2.410076 9.955275 22 C 7.085213 5.388966 5.041856 1.300434 8.874885 23 C 9.194634 7.251498 7.177755 2.308168 7.766551 24 C 9.301658 7.561666 7.250196 1.377874 6.863502 25 C 10.628404 8.974020 8.577668 2.459862 5.388405 26 C 11.808481 10.036383 9.746036 3.743063 4.831446 27 C 13.042407 11.337996 10.981130 4.881146 3.508998 28 C 13.212789 11.681963 11.180684 5.072639 2.595990 29 C 12.180107 10.794365 10.188617 4.225125 3.509228 30 C 10.852351 9.419884 8.847138 2.838795 4.832690 31 C 14.573934 13.090501 12.553259 6.477055 1.158031 32 H 2.151782 2.100872 3.128986 8.564655 16.168219 33 H 2.153087 3.226285 2.128823 7.333983 14.511153 34 H 5.897451 4.200943 4.476124 4.096004 11.191102 35 H 7.402243 6.849390 6.548342 5.492637 10.938638 36 H 6.015908 4.868410 4.027415 2.570605 9.722508 37 H 10.054410 8.028798 8.069417 3.351692 7.732153 38 H 11.851305 9.951083 9.796669 4.099383 5.634644 39 H 13.955138 12.179138 11.887627 5.847072 3.488647 40 H 12.498577 11.270205 10.563927 4.858572 3.489127 41 H 10.072766 8.790678 8.116390 2.463727 5.650719 42 H 3.932002 3.305297 2.070178 4.945697 12.132607 43 H 4.146392 2.796494 2.086429 5.127202 12.455678 11 12 13 14 15 11 C 0.000000 12 C 2.093098 0.000000 13 C 3.481674 2.537113 0.000000 14 C 4.058678 3.622928 1.516485 0.000000 15 C 4.630266 4.123131 2.682662 1.560883 0.000000 16 C 5.026583 5.057881 3.890902 2.586398 1.481530 17 C 5.719067 5.739038 4.980643 3.820040 2.454193 18 C 6.263796 5.854415 5.294663 4.365486 2.817867 19 C 5.707079 4.907977 4.480971 3.867364 2.423165 20 C 4.783806 3.852636 3.153203 2.665939 1.471833 21 C 5.472013 4.789830 2.596753 1.469786 1.577286 22 C 6.610819 6.175819 3.881169 2.616052 2.671886 23 C 8.507180 8.406346 6.082098 4.783933 4.869877 24 C 8.797547 8.378410 6.036681 4.829440 4.723299 25 C 10.196600 9.648355 7.316122 6.184784 5.964256 26 C 11.282986 10.873922 8.500896 7.331638 7.179962 27 C 12.574875 12.065478 9.705302 8.582907 8.358603 28 C 12.881701 12.164961 9.877314 8.846300 8.505877 29 C 11.953049 11.092769 8.887797 7.932510 7.518584 30 C 10.587880 9.788095 7.558166 6.561169 6.185726 31 C 14.280699 13.503673 11.239650 10.244333 9.867924 32 H 1.080353 3.137418 4.463945 4.874003 5.392695 33 H 3.152721 1.080371 2.872473 4.071815 4.445224 34 H 5.139003 5.499959 4.171089 2.766605 2.224231 35 H 7.326290 6.901950 6.326204 5.358629 3.800609 36 H 5.939907 4.879432 2.758616 2.181524 2.210485 37 H 9.280012 9.329195 7.023247 5.722632 5.843320 38 H 11.212585 10.991825 8.604052 7.386346 7.348709 39 H 13.428761 13.007763 10.623912 9.478288 9.295999 40 H 12.381859 11.370875 9.270685 8.414857 7.923492 41 H 9.910554 8.973192 6.840502 5.934988 5.484249 42 H 4.145063 2.665483 1.087030 2.177596 2.911981 43 H 3.901808 3.166330 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758805 2.369151 1.346058 0.000000 20 C 2.442439 2.733728 2.358450 1.332725 0.000000 21 C 2.635685 3.734909 4.063565 3.637936 2.650373 22 C 3.088572 4.138874 4.660637 4.591141 3.875183 23 C 4.716140 5.576497 6.321723 6.624436 6.135225 24 C 4.820867 5.567763 6.005758 6.185733 5.770223 25 C 6.076406 6.648191 6.898205 7.102474 6.836208 26 C 7.140239 7.693682 8.057594 8.377752 8.136467 27 C 8.348541 8.798969 9.029659 9.349487 9.199807 28 C 8.633509 8.990487 8.995558 9.219209 9.149826 29 C 7.788422 8.125104 7.983367 8.086664 8.024883 30 C 6.478272 6.915262 6.869485 6.946703 6.785740 31 C 9.999529 10.284647 10.206405 10.434229 10.433352 32 H 5.545097 6.156700 6.827351 6.427648 5.617494 33 H 5.554081 6.156210 6.029381 4.912737 3.902625 34 H 1.082993 2.110134 3.400636 3.841548 3.432881 35 H 3.304131 2.190349 1.088585 2.162416 3.331265 36 H 3.477798 4.390896 4.382173 3.706150 2.727279 37 H 5.538443 6.342133 7.176916 7.585783 7.140497 38 H 7.184753 7.807760 8.355472 8.744916 8.444655 39 H 9.206413 9.654460 9.957247 10.338514 10.192704 40 H 8.290577 8.543177 8.221382 8.237789 8.247998 41 H 5.938889 6.356750 6.161753 6.096927 5.930107 42 H 4.315945 5.255397 5.274474 4.259533 2.958185 43 H 4.670287 5.864433 6.283181 5.523950 4.196975 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424051 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020316 2.507307 1.401419 27 C 7.285642 5.975214 4.404358 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488306 5.517898 4.955747 3.765187 2.422327 30 C 5.126404 4.131517 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621506 5.705477 4.230374 32 H 6.297429 7.325430 9.051927 9.463197 10.891766 33 H 5.004937 6.456862 8.791488 8.601545 9.775738 34 H 2.958481 3.054348 4.257478 4.664568 6.008176 35 H 4.881897 5.286489 6.702423 6.299575 7.006735 36 H 1.085501 2.132695 4.487599 3.914773 4.949084 37 H 4.931516 3.482873 1.080120 2.213059 2.945913 38 H 6.298196 4.843568 2.718605 2.735294 2.162832 39 H 8.231048 6.870096 5.065387 4.654243 3.406311 40 H 6.949419 6.155292 5.899372 4.635143 3.406685 41 H 4.468941 3.733069 4.043125 2.677194 2.147317 42 H 2.751390 4.143579 6.477005 6.201731 7.348502 43 H 3.087602 4.117348 6.093128 6.141652 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455468 3.722570 32 H 11.915179 13.234554 13.615064 12.741045 11.366023 33 H 11.059390 12.181451 12.161584 11.015827 9.766579 34 H 6.925943 8.205667 8.662961 7.960861 6.633932 35 H 8.109527 8.965477 8.854983 7.866352 6.879892 36 H 6.272910 7.337059 7.316466 6.227080 4.935412 37 H 2.908883 4.244455 5.283858 5.315214 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394475 3.874156 3.393451 2.147263 1.083373 42 H 8.615400 9.730271 9.748836 8.657944 7.388629 43 H 8.523276 9.739189 9.983633 9.070148 7.753177 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059069 5.528217 6.130939 0.000000 35 H 9.979527 7.856930 7.020253 4.186049 0.000000 36 H 8.635649 6.863090 4.858797 3.969498 5.130492 37 H 6.626112 9.746421 9.768502 4.951918 7.499795 38 H 4.586282 11.770468 11.275032 6.809551 8.467625 39 H 2.674205 14.048237 13.162622 8.982873 9.873236 40 H 2.674191 13.215140 11.196213 8.583149 8.042462 41 H 4.599869 10.737703 8.880625 6.245175 6.215561 42 H 11.057465 5.194264 2.568162 4.799961 6.248134 43 H 11.346115 4.809633 3.514667 4.755908 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626161 2.241166 0.000000 39 H 8.338154 4.694483 2.459338 0.000000 40 H 6.546338 6.338267 4.959182 4.301982 0.000000 41 H 4.127289 4.792589 4.296594 4.958214 2.482309 42 H 2.485809 7.482481 8.849602 10.700945 8.920995 43 H 3.241991 6.968892 8.559588 10.612414 9.504778 41 42 43 41 H 0.000000 42 H 6.565915 0.000000 43 H 7.118395 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970002934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000198 -0.000145 0.000097 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2858 1855. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 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 0.000000122 0.000000101 -0.000000900 2 9 -0.000000380 0.000001088 -0.000000242 3 9 -0.000000207 0.000000779 0.000001232 4 8 -0.000000241 0.000000636 -0.000000586 5 1 0.000000064 0.000001221 -0.000001157 6 7 -0.000000084 0.000001841 0.000000097 7 7 0.000000398 0.000002310 -0.000000535 8 7 0.000000256 0.000001477 -0.000000663 9 7 -0.000000221 -0.000000641 0.000000042 10 7 -0.000000579 -0.000003892 0.000000528 11 6 0.000000212 0.000002209 -0.000001189 12 6 0.000000549 0.000002505 0.000001790 13 6 -0.000000140 0.000000956 0.000000388 14 6 0.000001241 0.000001723 -0.000000641 15 6 -0.000000569 0.000000147 0.000000675 16 6 0.000000282 0.000000849 -0.000000216 17 6 0.000000968 0.000002337 0.000000344 18 6 -0.000000426 0.000000623 0.000000761 19 6 0.000000049 0.000000781 0.000001029 20 6 0.000001673 0.000002062 0.000000681 21 6 -0.000000403 0.000000084 0.000000489 22 6 -0.000000095 -0.000000209 -0.000000717 23 6 -0.000000613 -0.000000728 -0.000000548 24 6 0.000000082 -0.000001229 -0.000000580 25 6 -0.000000159 -0.000001561 -0.000000106 26 6 -0.000000455 -0.000002054 -0.000000471 27 6 -0.000000376 -0.000002630 -0.000000520 28 6 -0.000000465 -0.000002952 0.000000098 29 6 -0.000000369 -0.000002235 0.000000796 30 6 -0.000000160 -0.000001863 0.000000297 31 6 -0.000000229 -0.000002796 0.000000610 32 1 0.000000394 0.000002802 -0.000000801 33 1 0.000000372 0.000001900 0.000000641 34 1 0.000000085 0.000001030 -0.000000589 35 1 0.000000454 0.000001314 0.000001173 36 1 0.000000139 0.000000096 0.000000144 37 1 -0.000000255 -0.000001178 -0.000001476 38 1 -0.000000361 -0.000001971 -0.000001080 39 1 -0.000000472 -0.000002959 -0.000000702 40 1 -0.000000244 -0.000002361 0.000001032 41 1 -0.000000174 -0.000001364 0.000000774 42 1 0.000000207 0.000000894 0.000000372 43 1 0.000000129 0.000000858 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003892 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000807 RMS 0.000000181 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 DE= -1.18D-11 DEPred=-7.60D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 4.99D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00199 0.00270 0.00656 0.00854 Eigenvalues --- 0.01113 0.01472 0.01496 0.01687 0.01785 Eigenvalues --- 0.01796 0.01872 0.01940 0.02019 0.02074 Eigenvalues --- 0.02097 0.02141 0.02146 0.02162 0.02181 Eigenvalues --- 0.02187 0.02205 0.02213 0.02239 0.02340 Eigenvalues --- 0.02434 0.02480 0.02520 0.02562 0.02670 Eigenvalues --- 0.03181 0.03274 0.04462 0.04945 0.05703 Eigenvalues --- 0.05785 0.05882 0.06540 0.06752 0.07113 Eigenvalues --- 0.07885 0.08630 0.09217 0.09996 0.12146 Eigenvalues --- 0.12834 0.15353 0.15607 0.15862 0.15982 Eigenvalues --- 0.15994 0.16000 0.16005 0.16037 0.16072 Eigenvalues --- 0.16317 0.16834 0.17911 0.19571 0.20923 Eigenvalues --- 0.22012 0.22274 0.22813 0.22873 0.23758 Eigenvalues --- 0.23884 0.24154 0.24488 0.24582 0.24839 Eigenvalues --- 0.25033 0.25677 0.26102 0.26711 0.27901 Eigenvalues --- 0.29706 0.30193 0.30745 0.31205 0.32692 Eigenvalues --- 0.33332 0.33893 0.34292 0.34472 0.34987 Eigenvalues --- 0.35065 0.35169 0.35286 0.35321 0.35424 Eigenvalues --- 0.35440 0.35472 0.35573 0.35656 0.35902 Eigenvalues --- 0.36001 0.36056 0.37326 0.40031 0.41956 Eigenvalues --- 0.42499 0.43979 0.45757 0.46188 0.46531 Eigenvalues --- 0.46637 0.47816 0.48160 0.48973 0.50316 Eigenvalues --- 0.50685 0.51341 0.52010 0.52169 0.53724 Eigenvalues --- 0.55165 0.56160 0.57197 0.58717 0.60952 Eigenvalues --- 0.64357 0.68043 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.27793474D-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: 0.91393 0.08607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53405 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91217 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 -0.00000 -0.00000 -0.00000 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0.01193 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 0.00000 -3.13097 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.936269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646310 5.301164 7.296620 2 9 0 -1.111844 7.921499 3.842718 3 9 0 3.888705 9.620251 3.883443 4 8 0 3.115047 5.624578 4.903684 5 1 0 3.257091 5.387644 3.965573 6 7 0 5.256356 7.457080 0.950226 7 7 0 4.349491 6.053166 2.457958 8 7 0 4.951252 7.088472 3.082100 9 7 0 2.054184 7.542683 8.479311 10 7 0 -0.390769 9.413261 15.446684 11 6 0 4.555711 6.320161 1.180929 12 6 0 5.483451 7.914687 2.169793 13 6 0 4.939471 7.173607 4.534497 14 6 0 3.539694 6.927049 5.063231 15 6 0 2.419482 8.005478 4.927344 16 6 0 1.063561 7.509414 4.595181 17 6 0 0.117163 8.360255 4.154991 18 6 0 0.345719 9.791574 4.256710 19 6 0 1.633369 10.180060 4.202819 20 6 0 2.658869 9.344529 4.365265 21 6 0 3.075386 7.577874 6.296567 22 6 0 2.296021 6.917891 7.364736 23 6 0 1.008616 5.522749 8.872117 24 6 0 1.323594 6.765065 9.351139 25 6 0 0.953256 7.318334 10.667585 26 6 0 0.296859 6.535684 11.627053 27 6 0 -0.052044 7.069608 12.857162 28 6 0 0.257836 8.404604 13.144275 29 6 0 0.916635 9.196147 12.197339 30 6 0 1.259867 8.651500 10.968959 31 6 0 -0.101473 8.963273 14.419623 32 1 0 4.187680 5.672902 0.398133 33 1 0 6.011206 8.818525 2.437659 34 1 0 0.834418 6.458615 4.722419 35 1 0 -0.485672 10.427561 4.555583 36 1 0 3.702640 8.371849 6.689590 37 1 0 0.444414 4.734137 9.347960 38 1 0 0.058396 5.498378 11.419135 39 1 0 -0.559527 6.460470 13.596494 40 1 0 1.154351 10.228869 12.426518 41 1 0 1.769560 9.255098 10.227623 42 1 0 5.325978 8.148570 4.820319 43 1 0 5.584693 6.391685 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944126 5.281374 0.000000 4 O 2.826293 4.926266 4.195812 0.000000 5 H 3.701077 5.052040 4.280263 0.977940 0.000000 6 N 7.612958 7.009720 3.892755 4.855213 4.167966 7 N 5.593330 5.935859 3.868906 2.772925 1.977159 8 N 5.646175 6.167140 2.860256 2.972003 2.558031 9 N 2.567008 5.627187 5.366914 4.194004 5.144416 10 N 9.353212 11.721660 12.331476 11.738812 12.701511 11 C 6.848696 6.463017 4.317299 4.051944 3.210956 12 C 6.916539 6.804164 2.896336 4.281132 3.816733 13 C 4.688313 6.136474 2.741176 2.421634 2.518679 14 C 3.349095 4.910743 2.960920 1.379207 1.911671 15 C 3.677577 3.695095 2.419885 2.480535 2.911984 16 C 3.537476 2.338462 3.597728 2.802922 3.116069 17 C 4.643938 1.341820 3.985707 4.126957 4.327984 18 C 5.576411 2.406877 3.566712 5.044958 5.287291 19 C 5.777144 3.573089 2.345619 4.841383 5.065571 20 C 5.095774 4.064031 1.349323 3.786294 4.021761 21 C 2.868061 4.865424 3.264347 2.399387 3.203694 22 C 1.743723 5.002537 4.686022 2.898317 3.849626 23 C 1.714043 5.961980 7.069039 4.493983 5.398896 24 C 2.543265 6.132813 6.680388 4.928476 5.885577 25 C 3.989073 7.155925 7.742110 6.384725 7.345216 26 C 4.700820 8.031238 9.076311 7.346835 8.293326 27 C 6.077123 9.116419 10.127336 8.681958 9.635338 28 C 6.764190 9.414264 10.021179 9.154209 10.116628 29 C 6.302409 8.691326 8.839340 8.413473 9.367199 30 C 4.985997 7.545941 7.619305 7.027910 7.980544 31 C 8.197741 10.676004 11.285577 10.585178 11.547824 32 H 7.361106 6.708675 5.274309 4.631724 3.697837 33 H 7.418467 7.315510 2.690365 4.966921 4.657318 34 H 2.936898 2.588791 4.475321 2.435106 2.754840 35 H 6.191815 2.679667 4.498744 6.012903 6.305328 36 H 3.745141 5.611306 3.076946 3.328997 4.065005 37 H 2.444191 6.548962 8.099272 5.260871 6.108054 38 H 4.422159 8.040091 9.404667 7.197927 8.111689 39 H 6.774815 9.878047 11.140663 9.474501 10.414998 40 H 7.130228 9.172852 8.990620 9.035312 9.972290 41 H 4.923368 7.130777 6.698712 6.582958 7.508876 42 H 5.270649 6.515582 2.260384 3.356441 3.554377 43 H 4.715424 6.956768 3.797980 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613909 6.142410 0.000000 10 N 15.680050 14.229100 13.668386 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190847 14.595479 13 C 3.609401 2.432176 1.454939 4.901291 12.349223 14 C 4.488281 2.864766 2.437916 3.775626 11.377429 15 C 4.915899 3.692469 3.264305 3.600568 10.978883 16 C 5.555895 4.181593 4.192940 4.008604 11.112822 17 C 6.123524 5.110302 5.112430 4.808349 11.352055 18 C 6.363730 5.765535 5.467852 5.080031 11.220563 19 C 5.578531 5.239572 4.671432 5.041947 11.450311 20 C 4.687418 4.162823 3.462849 4.531850 11.493601 21 C 5.775342 4.322383 3.753823 2.410076 9.955276 22 C 7.085213 5.388966 5.041857 1.300434 8.874886 23 C 9.194634 7.251498 7.177755 2.308169 7.766549 24 C 9.301658 7.561666 7.250196 1.377874 6.863502 25 C 10.628405 8.974020 8.577669 2.459862 5.388405 26 C 11.808481 10.036381 9.746034 3.743063 4.831445 27 C 13.042407 11.337994 10.981128 4.881145 3.508998 28 C 13.212790 11.681963 11.180686 5.072638 2.595990 29 C 12.180110 10.794368 10.188622 4.225126 3.509229 30 C 10.852354 9.419886 8.847143 2.838796 4.832690 31 C 14.573936 13.090502 12.553260 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168221 33 H 2.153088 3.226285 2.128823 7.333986 14.511159 34 H 5.897450 4.200942 4.476125 4.096007 11.191107 35 H 7.402246 6.849392 6.548345 5.492634 10.938642 36 H 6.015907 4.868410 4.027416 2.570607 9.722511 37 H 10.054409 8.028798 8.069417 3.351693 7.732151 38 H 11.851302 9.951079 9.796663 4.099380 5.634644 39 H 13.955136 12.179136 11.887623 5.847071 3.488647 40 H 12.498581 11.270209 10.563934 4.858574 3.489128 41 H 10.072771 8.790683 8.116399 2.463730 5.650720 42 H 3.932000 3.305298 2.070177 4.945701 12.132612 43 H 4.146393 2.796497 2.086429 5.127200 12.455674 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630269 4.123134 2.682663 1.560881 0.000000 16 C 5.026584 5.057883 3.890903 2.586398 1.481530 17 C 5.719067 5.739041 4.980644 3.820039 2.454194 18 C 6.263798 5.854419 5.294664 4.365485 2.817868 19 C 5.707076 4.907977 4.480968 3.867359 2.423163 20 C 4.783806 3.852636 3.153202 2.665936 1.471834 21 C 5.472015 4.789831 2.596754 1.469787 1.577285 22 C 6.610820 6.175819 3.881169 2.616053 2.671885 23 C 8.507180 8.406346 6.082097 4.783935 4.869879 24 C 8.797548 8.378411 6.036680 4.829441 4.723299 25 C 10.196601 9.648356 7.316121 6.184784 5.964256 26 C 11.282986 10.873920 8.500890 7.331638 7.179967 27 C 12.574876 12.065477 9.705297 8.582906 8.358607 28 C 12.881703 12.164963 9.877314 8.846301 8.505878 29 C 11.953052 11.092774 8.887802 7.932512 7.518582 30 C 10.587883 9.788099 7.558171 6.561172 6.185723 31 C 14.280701 13.503675 11.239650 10.244334 9.867925 32 H 1.080353 3.137420 4.463947 4.874004 5.392698 33 H 3.152722 1.080370 2.872473 4.071815 4.445229 34 H 5.139002 5.499959 4.171090 2.766605 2.224231 35 H 7.326293 6.901954 6.326203 5.358626 3.800607 36 H 5.939907 4.879431 2.758615 2.181523 2.210483 37 H 9.280012 9.329195 7.023245 5.722633 5.843322 38 H 11.212583 10.991819 8.604041 7.386343 7.348716 39 H 13.428760 13.007760 10.623904 9.478286 9.296005 40 H 12.381862 11.370882 9.270693 8.414861 7.923486 41 H 9.910558 8.973199 6.840513 5.934992 5.484241 42 H 4.145063 2.665480 1.087030 2.177597 2.911984 43 H 3.901811 3.166329 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063565 3.637934 2.650373 22 C 3.088574 4.138877 4.660639 4.591141 3.875184 23 C 4.716146 5.576505 6.321730 6.624440 6.135230 24 C 4.820872 5.567770 6.005764 6.185738 5.770228 25 C 6.076411 6.648198 6.898212 7.102481 6.836214 26 C 7.140252 7.693703 8.057614 8.377767 8.136477 27 C 8.348553 8.798988 9.029678 9.349502 9.199817 28 C 8.633514 8.990494 8.995566 9.219218 9.149832 29 C 7.788418 8.125099 7.983361 8.086665 8.024885 30 C 6.478267 6.915256 6.869477 6.946701 6.785740 31 C 9.999534 10.284654 10.206413 10.434239 10.433358 32 H 5.545098 6.156700 6.827353 6.427644 5.617495 33 H 5.554085 6.156214 6.029388 4.912740 3.902628 34 H 1.082993 2.110134 3.400636 3.841544 3.432882 35 H 3.304130 2.190351 1.088585 2.162415 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727279 37 H 5.538449 6.342142 7.176923 7.585787 7.140502 38 H 7.184774 7.807790 8.355502 8.744936 8.444668 39 H 9.206429 9.654485 9.957273 10.338534 10.192716 40 H 8.290568 8.543163 8.221367 8.237783 8.247995 41 H 5.938876 6.356730 6.161731 6.096915 5.930102 42 H 4.315947 5.255399 5.274476 4.259532 2.958185 43 H 4.670286 5.864433 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723354 3.020315 2.507306 1.401419 27 C 7.285641 5.975213 4.404357 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955745 3.765187 2.422327 30 C 5.126406 4.131518 3.774779 2.485969 1.400774 31 C 8.831524 7.726771 6.621504 5.705477 4.230374 32 H 6.297431 7.325431 9.051928 9.463199 10.891768 33 H 5.004940 6.456864 8.791490 8.601547 9.775741 34 H 2.958482 3.054350 4.257485 4.664574 6.008181 35 H 4.881893 5.286487 6.702428 6.299577 7.006738 36 H 1.085501 2.132696 4.487600 3.914774 4.949086 37 H 4.931516 3.482873 1.080120 2.213060 2.945913 38 H 6.298193 4.843566 2.718605 2.735293 2.162832 39 H 8.231047 6.870095 5.065386 4.654242 3.406311 40 H 6.949421 6.155293 5.899370 4.635142 3.406684 41 H 4.468944 3.733071 4.043124 2.677195 2.147317 42 H 2.751393 4.143581 6.477007 6.201733 7.348504 43 H 3.087601 4.117346 6.093123 6.141647 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455468 3.722570 32 H 11.915181 13.234556 13.615066 12.741046 11.366024 33 H 11.059389 12.181452 12.161588 11.015834 9.766586 34 H 6.925956 8.205679 8.662966 7.960858 6.633929 35 H 8.109546 8.965495 8.854986 7.866338 6.879876 36 H 6.272909 7.337059 7.316468 6.227085 4.935417 37 H 2.908884 4.244455 5.283857 5.315213 4.317214 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615397 9.730269 9.748839 8.657953 7.388638 43 H 8.523262 9.739177 9.983628 9.070152 7.753180 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059074 5.528216 6.130941 0.000000 35 H 9.979530 7.856934 7.020258 4.186049 0.000000 36 H 8.635651 6.863091 4.858798 3.969499 5.130487 37 H 6.626111 9.746422 9.768503 4.951925 7.499801 38 H 4.586282 11.770469 11.275027 6.809572 8.467656 39 H 2.674206 14.048238 13.162620 8.982889 9.873264 40 H 2.674191 13.215142 11.196223 8.583141 8.042435 41 H 4.599869 10.737705 8.880636 6.245164 6.215527 42 H 11.057468 5.194265 2.568160 4.799963 6.248133 43 H 11.346110 4.809637 3.514666 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626156 2.241169 0.000000 39 H 8.338151 4.694483 2.459338 0.000000 40 H 6.546346 6.338266 4.959182 4.301983 0.000000 41 H 4.127300 4.792588 4.296595 4.958214 2.482308 42 H 2.485810 7.482483 8.849594 10.700939 8.921008 43 H 3.241988 6.968886 8.559566 10.612397 9.504787 41 42 43 41 H 0.000000 42 H 6.565931 0.000000 43 H 7.118408 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967493812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000085 -0.000000079 -0.000001101 2 9 0.000000049 0.000001339 -0.000000097 3 9 0.000000165 0.000001163 0.000001102 4 8 -0.000000043 0.000000863 -0.000000546 5 1 0.000000127 0.000001289 -0.000001051 6 7 0.000000255 0.000002338 0.000000037 7 7 0.000000294 0.000002060 -0.000000464 8 7 0.000000120 0.000001532 -0.000000265 9 7 -0.000000141 -0.000000684 0.000000141 10 7 -0.000000523 -0.000003718 0.000000662 11 6 0.000000418 0.000002549 -0.000000610 12 6 0.000000359 0.000002012 0.000000729 13 6 0.000000105 0.000000928 0.000000120 14 6 0.000000556 0.000000706 -0.000000363 15 6 0.000000012 0.000000847 0.000000235 16 6 0.000000178 0.000000886 -0.000000136 17 6 0.000000403 0.000001782 0.000000285 18 6 0.000000082 0.000000823 0.000000824 19 6 0.000000327 0.000001272 0.000001152 20 6 0.000000420 0.000001303 0.000000678 21 6 -0.000000305 0.000000181 0.000000173 22 6 0.000000047 -0.000000334 -0.000000342 23 6 -0.000000268 -0.000000765 -0.000000838 24 6 -0.000000086 -0.000001058 -0.000000548 25 6 -0.000000225 -0.000001597 -0.000000212 26 6 -0.000000404 -0.000002031 -0.000000502 27 6 -0.000000391 -0.000002428 -0.000000404 28 6 -0.000000435 -0.000002726 0.000000307 29 6 -0.000000354 -0.000002399 0.000000808 30 6 -0.000000195 -0.000001757 0.000000420 31 6 -0.000000323 -0.000003252 0.000000219 32 1 0.000000375 0.000002825 -0.000000735 33 1 0.000000315 0.000001888 0.000000738 34 1 0.000000087 0.000000996 -0.000000576 35 1 0.000000278 0.000001206 0.000001067 36 1 0.000000044 0.000000128 0.000000369 37 1 -0.000000235 -0.000001069 -0.000001426 38 1 -0.000000408 -0.000001937 -0.000001101 39 1 -0.000000512 -0.000002883 -0.000000728 40 1 -0.000000222 -0.000002431 0.000001083 41 1 -0.000000120 -0.000001453 0.000000743 42 1 0.000000138 0.000000877 0.000000434 43 1 0.000000123 0.000000810 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 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 0.000000295 RMS 0.000000081 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 33 DE= -2.27D-12 DEPred=-1.94D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 5.51D-05 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00181 0.00283 0.00642 0.00827 Eigenvalues --- 0.01218 0.01467 0.01552 0.01714 0.01795 Eigenvalues --- 0.01822 0.01882 0.01949 0.02020 0.02080 Eigenvalues --- 0.02098 0.02145 0.02158 0.02180 0.02186 Eigenvalues --- 0.02193 0.02206 0.02221 0.02239 0.02366 Eigenvalues --- 0.02431 0.02486 0.02519 0.02581 0.02677 Eigenvalues --- 0.03214 0.03441 0.04525 0.05001 0.05767 Eigenvalues --- 0.05782 0.05907 0.06551 0.06710 0.07128 Eigenvalues --- 0.08180 0.08694 0.09212 0.10271 0.12327 Eigenvalues --- 0.12867 0.15413 0.15779 0.15839 0.15988 Eigenvalues --- 0.15995 0.16001 0.16006 0.16036 0.16098 Eigenvalues --- 0.16421 0.17028 0.17983 0.20272 0.20959 Eigenvalues --- 0.21988 0.22422 0.22831 0.22900 0.23672 Eigenvalues --- 0.23889 0.24159 0.24518 0.24645 0.24933 Eigenvalues --- 0.25042 0.25776 0.26147 0.26842 0.27898 Eigenvalues --- 0.29845 0.30424 0.30827 0.31224 0.32643 Eigenvalues --- 0.33361 0.34028 0.34278 0.34469 0.34992 Eigenvalues --- 0.35077 0.35216 0.35298 0.35359 0.35425 Eigenvalues --- 0.35446 0.35501 0.35609 0.35668 0.35907 Eigenvalues --- 0.36009 0.36060 0.37477 0.40134 0.41981 Eigenvalues --- 0.42508 0.43679 0.45754 0.46304 0.46594 Eigenvalues --- 0.46977 0.47996 0.48174 0.49152 0.50404 Eigenvalues --- 0.50709 0.51024 0.52031 0.52432 0.53924 Eigenvalues --- 0.55177 0.56777 0.58284 0.59667 0.62122 Eigenvalues --- 0.64819 0.69767 1.29822 Eigenvalue 1 is 3.63D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49254 0.49143 0.46407 0.46296 -0.10261 D25 D19 D23 D83 D18 1 -0.09961 0.09524 -0.09292 0.06417 0.06261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.15250288D-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: 0.19471 0.80529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 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3.06664 D55 -2.48407 -0.00000 -0.00001 0.00001 -0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 -0.00000 -0.00000 0.52024 D57 1.22965 -0.00000 -0.00000 0.00000 -0.00000 1.22965 D58 -2.04923 -0.00000 0.00000 -0.00000 -0.00000 -2.04923 D59 -0.20644 -0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50813 -0.00000 -0.00001 0.00001 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00001 0.00001 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00001 -0.00001 -0.00000 -0.27040 D72 2.65592 0.00000 0.00001 -0.00001 0.00000 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-0.00000 0.01193 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 -0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13782 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-1.982263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646308 5.301165 7.296620 2 9 0 -1.111847 7.921486 3.842712 3 9 0 3.888698 9.620253 3.883440 4 8 0 3.115049 5.624579 4.903685 5 1 0 3.257096 5.387644 3.965574 6 7 0 5.256363 7.457081 0.950228 7 7 0 4.349495 6.053169 2.457960 8 7 0 4.951252 7.088477 3.082102 9 7 0 2.054182 7.542685 8.479311 10 7 0 -0.390758 9.413260 15.446689 11 6 0 4.555718 6.320162 1.180932 12 6 0 5.483454 7.914690 2.169795 13 6 0 4.939469 7.173613 4.534499 14 6 0 3.539693 6.927051 5.063231 15 6 0 2.419478 8.005477 4.927342 16 6 0 1.063559 7.509409 4.595179 17 6 0 0.117159 8.360247 4.154985 18 6 0 0.345710 9.791566 4.256702 19 6 0 1.633360 10.180056 4.202811 20 6 0 2.658862 9.344528 4.365261 21 6 0 3.075382 7.577876 6.296566 22 6 0 2.296018 6.917893 7.364735 23 6 0 1.008615 5.522750 8.872117 24 6 0 1.323592 6.765065 9.351139 25 6 0 0.953256 7.318335 10.667586 26 6 0 0.296842 6.535691 11.627047 27 6 0 -0.052058 7.069614 12.857158 28 6 0 0.257842 8.404604 13.144278 29 6 0 0.916656 9.196141 12.197348 30 6 0 1.259885 8.651495 10.968968 31 6 0 -0.101465 8.963272 14.419627 32 1 0 4.187690 5.672901 0.398135 33 1 0 6.011206 8.818529 2.437661 34 1 0 0.834418 6.458610 4.722418 35 1 0 -0.485683 10.427552 4.555572 36 1 0 3.702634 8.371853 6.689589 37 1 0 0.444416 4.734136 9.347961 38 1 0 0.058363 5.498389 11.419123 39 1 0 -0.559554 6.460480 13.596484 40 1 0 1.154387 10.228859 12.426533 41 1 0 1.769591 9.255088 10.227636 42 1 0 5.325972 8.148578 4.820320 43 1 0 5.584694 6.391694 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944126 5.281374 0.000000 4 O 2.826294 4.926266 4.195813 0.000000 5 H 3.701078 5.052040 4.280263 0.977940 0.000000 6 N 7.612960 7.009724 3.892756 4.855214 4.167968 7 N 5.593331 5.935857 3.868904 2.772925 1.977159 8 N 5.646176 6.167139 2.860255 2.972003 2.558031 9 N 2.567008 5.627191 5.366915 4.194004 5.144416 10 N 9.353212 11.721673 12.331477 11.738813 12.701512 11 C 6.848698 6.463018 4.317299 4.051944 3.210957 12 C 6.916540 6.804167 2.896338 4.281133 3.816734 13 C 4.688314 6.136474 2.741176 2.421634 2.518679 14 C 3.349095 4.910742 2.960921 1.379206 1.911671 15 C 3.677577 3.695095 2.419885 2.480535 2.911984 16 C 3.537474 2.338462 3.597728 2.802922 3.116070 17 C 4.643936 1.341820 3.985707 4.126957 4.327984 18 C 5.576410 2.406877 3.566712 5.044958 5.287291 19 C 5.777144 3.573089 2.345619 4.841384 5.065571 20 C 5.095774 4.064031 1.349323 3.786294 4.021761 21 C 2.868061 4.865423 3.264347 2.399387 3.203694 22 C 1.743723 5.002538 4.686022 2.898317 3.849627 23 C 1.714043 5.961980 7.069039 4.493984 5.398897 24 C 2.543265 6.132817 6.680389 4.928476 5.885578 25 C 3.989073 7.155931 7.742111 6.384725 7.345216 26 C 4.700820 8.031233 9.076310 7.346837 8.293327 27 C 6.077124 9.116417 10.127336 8.681960 9.635340 28 C 6.764190 9.414275 10.021180 9.154209 10.116628 29 C 6.302410 8.691347 8.839343 8.413473 9.367199 30 C 4.985997 7.545962 7.619308 7.027909 7.980544 31 C 8.197741 10.676016 11.285578 10.585178 11.547825 32 H 7.361108 6.708676 5.274309 4.631725 3.697838 33 H 7.418468 7.315514 2.690368 4.966922 4.657319 34 H 2.936896 2.588791 4.475321 2.435106 2.754840 35 H 6.191814 2.679667 4.498744 6.012903 6.305328 36 H 3.745141 5.611307 3.076946 3.328997 4.065005 37 H 2.444191 6.548963 8.099272 5.260871 6.108054 38 H 4.422160 8.040074 9.404666 7.197930 8.111692 39 H 6.774816 9.878038 11.140662 9.474503 10.415000 40 H 7.130228 9.172882 8.990623 9.035311 9.972290 41 H 4.923369 7.130809 6.698716 6.582956 7.508876 42 H 5.270649 6.515581 2.260383 3.356441 3.554377 43 H 4.715427 6.956768 3.797980 2.586354 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613908 6.142409 0.000000 10 N 15.680051 14.229100 13.668384 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190847 14.595478 13 C 3.609401 2.432176 1.454939 4.901289 12.349220 14 C 4.488283 2.864766 2.437916 3.775626 11.377428 15 C 4.915902 3.692468 3.264305 3.600569 10.978886 16 C 5.555898 4.181592 4.192940 4.008606 11.112829 17 C 6.123528 5.110300 5.112430 4.808353 11.352065 18 C 6.363733 5.765533 5.467851 5.080036 11.220575 19 C 5.578534 5.239570 4.671431 5.041951 11.450319 20 C 4.687421 4.162821 3.462848 4.531852 11.493604 21 C 5.775344 4.322382 3.753822 2.410076 9.955276 22 C 7.085215 5.388966 5.041857 1.300434 8.874886 23 C 9.194636 7.251499 7.177756 2.308169 7.766550 24 C 9.301660 7.561666 7.250196 1.377874 6.863502 25 C 10.628407 8.974020 8.577668 2.459861 5.388405 26 C 11.808483 10.036382 9.746035 3.743063 4.831445 27 C 13.042409 11.337995 10.981129 4.881146 3.508998 28 C 13.212792 11.681963 11.180684 5.072638 2.595990 29 C 12.180111 10.794366 10.188618 4.225126 3.509229 30 C 10.852355 9.419885 8.847139 2.838795 4.832690 31 C 14.573937 13.090501 12.553258 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168224 33 H 2.153088 3.226285 2.128823 7.333986 14.511156 34 H 5.897454 4.200942 4.476125 4.096008 11.191112 35 H 7.402249 6.849390 6.548344 5.492640 10.938657 36 H 6.015908 4.868409 4.027415 2.570606 9.722509 37 H 10.054411 8.028798 8.069417 3.351693 7.732153 38 H 11.851305 9.951082 9.796666 4.099382 5.634644 39 H 13.955139 12.179137 11.887624 5.847072 3.488647 40 H 12.498581 11.270206 10.563929 4.858572 3.489128 41 H 10.072771 8.790680 8.116393 2.463729 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132606 43 H 4.146392 2.796498 2.086429 5.127198 12.455668 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630270 4.123137 2.682663 1.560882 0.000000 16 C 5.026586 5.057886 3.890902 2.586398 1.481530 17 C 5.719069 5.739044 4.980643 3.820039 2.454194 18 C 6.263799 5.854422 5.294664 4.365485 2.817868 19 C 5.707076 4.907980 4.480968 3.867360 2.423163 20 C 4.783807 3.852639 3.153201 2.665937 1.471834 21 C 5.472015 4.789832 2.596754 1.469787 1.577284 22 C 6.610821 6.175820 3.881168 2.616053 2.671885 23 C 8.507182 8.406348 6.082097 4.783935 4.869879 24 C 8.797549 8.378412 6.036679 4.829441 4.723300 25 C 10.196602 9.648356 7.316119 6.184784 5.964258 26 C 11.282987 10.873922 8.500892 7.331639 7.179965 27 C 12.574877 12.065478 9.705298 8.582907 8.358606 28 C 12.881704 12.164962 9.877311 8.846300 8.505881 29 C 11.953053 11.092772 8.887795 7.932511 7.518587 30 C 10.587884 9.788097 7.558165 6.561170 6.185728 31 C 14.280702 13.503674 11.239646 10.244334 9.867928 32 H 1.080353 3.137420 4.463947 4.874004 5.392699 33 H 3.152722 1.080371 2.872473 4.071816 4.445231 34 H 5.139005 5.499962 4.171089 2.766605 2.224232 35 H 7.326294 6.901956 6.326202 5.358626 3.800607 36 H 5.939907 4.879432 2.758614 2.181523 2.210483 37 H 9.280014 9.329196 7.023245 5.722633 5.843322 38 H 11.212586 10.991823 8.604047 7.386345 7.348712 39 H 13.428762 13.007763 10.623907 9.478287 9.296003 40 H 12.381863 11.370878 9.270684 8.414858 7.923493 41 H 9.910558 8.973196 6.840503 5.934990 5.484250 42 H 4.145063 2.665481 1.087030 2.177596 2.911982 43 H 3.901810 3.166327 1.093322 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442440 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734910 4.063566 3.637935 2.650374 22 C 3.088574 4.138878 4.660640 4.591143 3.875185 23 C 4.716147 5.576506 6.321732 6.624442 6.135230 24 C 4.820874 5.567773 6.005768 6.185741 5.770229 25 C 6.076414 6.648204 6.898219 7.102486 6.836216 26 C 7.140249 7.693699 8.057611 8.377765 8.136476 27 C 8.348552 8.798987 9.029678 9.349502 9.199816 28 C 8.633519 8.990503 8.995576 9.219225 9.149835 29 C 7.788429 8.125117 7.983381 8.086679 8.024892 30 C 6.478278 6.915273 6.869497 6.946715 6.785747 31 C 9.999539 10.284664 10.206423 10.434247 10.433361 32 H 5.545100 6.156702 6.827353 6.427644 5.617495 33 H 5.554088 6.156218 6.029391 4.912744 3.902631 34 H 1.082993 2.110134 3.400636 3.841544 3.432882 35 H 3.304130 2.190351 1.088585 2.162415 3.331265 36 H 3.477798 4.390898 4.382175 3.706151 2.727280 37 H 5.538449 6.342143 7.176925 7.585789 7.140503 38 H 7.184764 7.807777 8.355490 8.744928 8.444663 39 H 9.206425 9.654479 9.957267 10.338530 10.192714 40 H 8.290583 8.543188 8.221394 8.237803 8.248005 41 H 5.938894 6.356757 6.161761 6.096937 5.930113 42 H 4.315946 5.255398 5.274474 4.259531 2.958183 43 H 4.670287 5.864433 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404357 3.778535 2.422136 28 C 7.450716 6.306154 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131517 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297432 7.325432 9.051931 9.463201 10.891770 33 H 5.004941 6.456865 8.791491 8.601547 9.775741 34 H 2.958482 3.054350 4.257485 4.664575 6.008184 35 H 4.881894 5.286489 6.702430 6.299583 7.006746 36 H 1.085501 2.132696 4.487600 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298195 4.843568 2.718604 2.735294 2.162832 39 H 8.231048 6.870095 5.065386 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468942 3.733070 4.043125 2.677195 2.147317 42 H 2.751392 4.143580 6.477006 6.201731 7.348501 43 H 3.087601 4.117346 6.093124 6.141646 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455468 3.722570 32 H 11.915183 13.234558 13.615068 12.741049 11.366027 33 H 11.059391 12.181453 12.161586 11.015831 9.766583 34 H 6.925953 8.205678 8.662970 7.960868 6.633939 35 H 8.109543 8.965494 8.854999 7.866363 6.879900 36 H 6.272910 7.337059 7.316466 6.227081 4.935413 37 H 2.908884 4.244455 5.283859 5.315215 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615398 9.730268 9.748834 8.657944 7.388630 43 H 8.523266 9.739179 9.983624 9.070142 7.753171 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059079 5.528218 6.130944 0.000000 35 H 9.979545 7.856934 7.020262 4.186049 0.000000 36 H 8.635649 6.863091 4.858798 3.969499 5.130490 37 H 6.626113 9.746424 9.768504 4.951925 7.499804 38 H 4.586282 11.770471 11.275031 6.809562 8.467642 39 H 2.674206 14.048240 13.162622 8.982884 9.873257 40 H 2.674191 13.215145 11.196218 8.583155 8.042470 41 H 4.599869 10.737708 8.880631 6.245179 6.215565 42 H 11.057463 5.194265 2.568160 4.799961 6.248131 43 H 11.346105 4.809637 3.514664 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626160 2.241167 0.000000 39 H 8.338153 4.694483 2.459338 0.000000 40 H 6.546340 6.338268 4.959182 4.301983 0.000000 41 H 4.127292 4.792590 4.296595 4.958214 2.482308 42 H 2.485808 7.482482 8.849599 10.700941 8.920996 43 H 3.241987 6.968887 8.559577 10.612402 9.504772 41 42 43 41 H 0.000000 42 H 6.565918 0.000000 43 H 7.118392 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965267190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2005 1917. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000004 -0.000001122 2 9 0.000000028 0.000001352 -0.000000116 3 9 0.000000069 0.000001136 0.000001141 4 8 -0.000000089 0.000000761 -0.000000485 5 1 0.000000117 0.000001271 -0.000001129 6 7 0.000000198 0.000002264 0.000000114 7 7 0.000000260 0.000002038 -0.000000418 8 7 0.000000200 0.000001456 -0.000000236 9 7 -0.000000140 -0.000000683 0.000000110 10 7 -0.000000532 -0.000003750 0.000000639 11 6 0.000000481 0.000002646 -0.000000729 12 6 0.000000335 0.000002091 0.000000696 13 6 0.000000082 0.000000892 0.000000140 14 6 0.000000603 0.000001141 -0.000000316 15 6 -0.000000175 0.000000686 0.000000221 16 6 0.000000265 0.000000887 -0.000000126 17 6 0.000000439 0.000001735 0.000000273 18 6 -0.000000042 0.000000921 0.000000795 19 6 0.000000328 0.000001129 0.000001202 20 6 0.000000682 0.000001362 0.000000616 21 6 -0.000000275 0.000000110 0.000000302 22 6 0.000000058 -0.000000336 -0.000000442 23 6 -0.000000304 -0.000000807 -0.000000784 24 6 -0.000000087 -0.000001047 -0.000000543 25 6 -0.000000240 -0.000001604 -0.000000212 26 6 -0.000000383 -0.000002030 -0.000000431 27 6 -0.000000359 -0.000002609 -0.000000493 28 6 -0.000000421 -0.000002696 0.000000293 29 6 -0.000000348 -0.000002377 0.000000686 30 6 -0.000000225 -0.000001710 0.000000407 31 6 -0.000000343 -0.000003162 0.000000351 32 1 0.000000366 0.000002816 -0.000000716 33 1 0.000000340 0.000001860 0.000000717 34 1 0.000000080 0.000001022 -0.000000571 35 1 0.000000284 0.000001211 0.000001084 36 1 0.000000029 0.000000105 0.000000318 37 1 -0.000000240 -0.000001067 -0.000001417 38 1 -0.000000364 -0.000001944 -0.000001086 39 1 -0.000000478 -0.000002893 -0.000000686 40 1 -0.000000262 -0.000002396 0.000001083 41 1 -0.000000164 -0.000001449 0.000000739 42 1 0.000000157 0.000000860 0.000000415 43 1 0.000000093 0.000000810 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003750 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 0.000000272 RMS 0.000000067 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 34 DE= -3.27D-11 DEPred=-1.98D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.82D-05 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00090 0.00241 0.00582 0.00717 Eigenvalues --- 0.00908 0.01479 0.01501 0.01675 0.01784 Eigenvalues --- 0.01799 0.01873 0.01943 0.02009 0.02074 Eigenvalues --- 0.02097 0.02125 0.02145 0.02158 0.02182 Eigenvalues --- 0.02187 0.02205 0.02216 0.02240 0.02330 Eigenvalues --- 0.02433 0.02486 0.02520 0.02558 0.02672 Eigenvalues --- 0.03234 0.03351 0.04487 0.04852 0.05672 Eigenvalues --- 0.05789 0.05901 0.06559 0.06789 0.07122 Eigenvalues --- 0.07368 0.08721 0.08931 0.09399 0.11964 Eigenvalues --- 0.12843 0.14968 0.15656 0.15855 0.15984 Eigenvalues --- 0.15999 0.16006 0.16007 0.16047 0.16061 Eigenvalues --- 0.16282 0.16886 0.17995 0.19441 0.21035 Eigenvalues --- 0.22001 0.22296 0.22781 0.22901 0.23668 Eigenvalues --- 0.23854 0.24132 0.24526 0.24665 0.24801 Eigenvalues --- 0.25031 0.25770 0.26100 0.26808 0.27660 Eigenvalues --- 0.29096 0.30246 0.30693 0.31076 0.32647 Eigenvalues --- 0.33126 0.33401 0.34300 0.34479 0.34984 Eigenvalues --- 0.35084 0.35150 0.35287 0.35326 0.35426 Eigenvalues --- 0.35443 0.35495 0.35571 0.35656 0.35904 Eigenvalues --- 0.36020 0.36052 0.37252 0.40050 0.41968 Eigenvalues --- 0.42503 0.43412 0.45758 0.46013 0.46561 Eigenvalues --- 0.46658 0.47568 0.47960 0.48801 0.49969 Eigenvalues --- 0.50474 0.51242 0.52050 0.52238 0.53827 Eigenvalues --- 0.55065 0.56680 0.57828 0.58819 0.60951 Eigenvalues --- 0.64459 0.67565 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.07659566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97081 0.02919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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D91 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.573111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646315 5.301164 7.296623 2 9 0 -1.111847 7.921486 3.842719 3 9 0 3.888699 9.620251 3.883437 4 8 0 3.115050 5.624579 4.903685 5 1 0 3.257092 5.387646 3.965573 6 7 0 5.256361 7.457081 0.950226 7 7 0 4.349488 6.053172 2.457958 8 7 0 4.951251 7.088476 3.082099 9 7 0 2.054185 7.542685 8.479312 10 7 0 -0.390769 9.413261 15.446685 11 6 0 4.555711 6.320165 1.180929 12 6 0 5.483456 7.914687 2.169794 13 6 0 4.939471 7.173612 4.534497 14 6 0 3.539695 6.927051 5.063231 15 6 0 2.419479 8.005477 4.927344 16 6 0 1.063560 7.509409 4.595182 17 6 0 0.117160 8.360247 4.154990 18 6 0 0.345712 9.791566 4.256707 19 6 0 1.633362 10.180053 4.202812 20 6 0 2.658865 9.344527 4.365261 21 6 0 3.075385 7.577876 6.296566 22 6 0 2.296023 6.917892 7.364737 23 6 0 1.008620 5.522749 8.872119 24 6 0 1.323596 6.765065 9.351140 25 6 0 0.953257 7.318335 10.667586 26 6 0 0.296843 6.535690 11.627046 27 6 0 -0.052060 7.069614 12.857156 28 6 0 0.257837 8.404605 13.144276 29 6 0 0.916652 9.196142 12.197347 30 6 0 1.259884 8.651495 10.968967 31 6 0 -0.101472 8.963274 14.419624 32 1 0 4.187679 5.672907 0.398132 33 1 0 6.011212 8.818525 2.437659 34 1 0 0.834419 6.458610 4.722422 35 1 0 -0.485679 10.427553 4.555583 36 1 0 3.702637 8.371853 6.689588 37 1 0 0.444422 4.734134 9.347963 38 1 0 0.058365 5.498388 11.419123 39 1 0 -0.559557 6.460480 13.596482 40 1 0 1.154381 10.228860 12.426531 41 1 0 1.769590 9.255089 10.227636 42 1 0 5.325975 8.148576 4.820317 43 1 0 5.584695 6.391693 4.943935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944126 5.281375 0.000000 4 O 2.826293 4.926265 4.195811 0.000000 5 H 3.701077 5.052036 4.280259 0.977940 0.000000 6 N 7.612959 7.009725 3.892753 4.855214 4.167968 7 N 5.593329 5.935852 3.868898 2.772924 1.977159 8 N 5.646175 6.167139 2.860252 2.972003 2.558031 9 N 2.567007 5.627188 5.366916 4.194004 5.144416 10 N 9.353212 11.721663 12.331480 11.738813 12.701511 11 C 6.848697 6.463015 4.317293 4.051944 3.210957 12 C 6.916540 6.804171 2.896336 4.281133 3.816734 13 C 4.688312 6.136474 2.741175 2.421634 2.518680 14 C 3.349095 4.910743 2.960919 1.379207 1.911671 15 C 3.677577 3.695096 2.419885 2.480534 2.911981 16 C 3.537475 2.338462 3.597728 2.802921 3.116066 17 C 4.643938 1.341820 3.985707 4.126956 4.327980 18 C 5.576411 2.406878 3.566713 5.044957 5.287287 19 C 5.777144 3.573088 2.345619 4.841381 5.065565 20 C 5.095775 4.064033 1.349322 3.786293 4.021757 21 C 2.868061 4.865423 3.264348 2.399388 3.203694 22 C 1.743723 5.002538 4.686023 2.898317 3.849626 23 C 1.714043 5.961979 7.069040 4.493984 5.398895 24 C 2.543265 6.132813 6.680391 4.928476 5.885577 25 C 3.989073 7.155925 7.742113 6.384725 7.345216 26 C 4.700819 8.031226 9.076312 7.346837 8.293326 27 C 6.077123 9.116409 10.127338 8.681960 9.635339 28 C 6.764190 9.414266 10.021182 9.154209 10.116627 29 C 6.302410 8.691339 8.839346 8.413473 9.367198 30 C 4.985997 7.545955 7.619311 7.027910 7.980544 31 C 8.197741 10.676006 11.285580 10.585178 11.547824 32 H 7.361107 6.708670 5.274302 4.631725 3.697838 33 H 7.418469 7.315521 2.690371 4.966923 4.657320 34 H 2.936897 2.588791 4.475321 2.435106 2.754837 35 H 6.191814 2.679670 4.498744 6.012901 6.305324 36 H 3.745141 5.611306 3.076947 3.328998 4.065005 37 H 2.444191 6.548962 8.099273 5.260870 6.108053 38 H 4.422159 8.040068 9.404668 7.197929 8.111690 39 H 6.774815 9.878029 11.140664 9.474502 10.414998 40 H 7.130228 9.172873 8.990627 9.035311 9.972290 41 H 4.923369 7.130803 6.698719 6.582957 7.508876 42 H 5.270649 6.515583 2.260383 3.356441 3.554378 43 H 4.715424 6.956768 3.797979 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142410 0.000000 10 N 15.680052 14.229099 13.668386 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190848 14.595481 13 C 3.609401 2.432177 1.454939 4.901291 12.349223 14 C 4.488282 2.864765 2.437915 3.775627 11.377430 15 C 4.915902 3.692464 3.264305 3.600568 10.978884 16 C 5.555899 4.181587 4.192940 4.008604 11.112823 17 C 6.123529 5.110295 5.112430 4.808350 11.352057 18 C 6.363734 5.765528 5.467851 5.080033 11.220566 19 C 5.578532 5.239562 4.671428 5.041949 11.450316 20 C 4.687419 4.162815 3.462846 4.531853 11.493605 21 C 5.775344 4.322381 3.753823 2.410076 9.955276 22 C 7.085215 5.388965 5.041857 1.300434 8.874886 23 C 9.194636 7.251497 7.177755 2.308169 7.766549 24 C 9.301660 7.561665 7.250196 1.377874 6.863502 25 C 10.628407 8.974019 8.577669 2.459862 5.388405 26 C 11.808483 10.036381 9.746036 3.743063 4.831445 27 C 13.042409 11.337994 10.981130 4.881146 3.508997 28 C 13.212792 11.681962 11.180685 5.072638 2.595990 29 C 12.180112 10.794365 10.188620 4.225126 3.509229 30 C 10.852355 9.419884 8.847141 2.838795 4.832690 31 C 14.573938 13.090500 12.553260 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168221 33 H 2.153088 3.226285 2.128824 7.333989 14.511162 34 H 5.897454 4.200938 4.476125 4.096006 11.191107 35 H 7.402251 6.849385 6.548343 5.492633 10.938642 36 H 6.015907 4.868408 4.027415 2.570608 9.722512 37 H 10.054410 8.028796 8.069416 3.351693 7.732152 38 H 11.851305 9.951080 9.796666 4.099382 5.634643 39 H 13.955139 12.179135 11.887625 5.847071 3.488646 40 H 12.498583 11.270206 10.563931 4.858573 3.489129 41 H 10.072772 8.790680 8.116396 2.463729 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132612 43 H 4.146391 2.796500 2.086430 5.127200 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630268 4.123139 2.682663 1.560881 0.000000 16 C 5.026583 5.057888 3.890903 2.586398 1.481530 17 C 5.719066 5.739047 4.980644 3.820039 2.454194 18 C 6.263795 5.854425 5.294664 4.365484 2.817868 19 C 5.707069 4.907980 4.480966 3.867357 2.423162 20 C 4.783802 3.852639 3.153200 2.665935 1.471835 21 C 5.472015 4.789833 2.596754 1.469787 1.577284 22 C 6.610820 6.175821 3.881168 2.616053 2.671884 23 C 8.507181 8.406348 6.082097 4.783935 4.869878 24 C 8.797548 8.378413 6.036680 4.829441 4.723299 25 C 10.196601 9.648358 7.316121 6.184785 5.964256 26 C 11.282986 10.873923 8.500894 7.331639 7.179963 27 C 12.574876 12.065479 9.705300 8.582908 8.358604 28 C 12.881703 12.164964 9.877313 8.846301 8.505879 29 C 11.953052 11.092774 8.887798 7.932512 7.518585 30 C 10.587883 9.788100 7.558168 6.561171 6.185727 31 C 14.280701 13.503677 11.239649 10.244335 9.867925 32 H 1.080353 3.137420 4.463948 4.874003 5.392696 33 H 3.152722 1.080371 2.872472 4.071817 4.445236 34 H 5.139003 5.499965 4.171090 2.766605 2.224232 35 H 7.326291 6.901960 6.326201 5.358624 3.800606 36 H 5.939906 4.879432 2.758615 2.181523 2.210482 37 H 9.280012 9.329195 7.023245 5.722633 5.843321 38 H 11.212584 10.991824 8.604047 7.386345 7.348710 39 H 13.428760 13.007764 10.623908 9.478288 9.296001 40 H 12.381862 11.370881 9.270687 8.414859 7.923492 41 H 9.910558 8.973199 6.840506 5.934991 5.484249 42 H 4.145063 2.665479 1.087030 2.177596 2.911983 43 H 3.901812 3.166326 1.093322 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635685 3.734909 4.063565 3.637934 2.650374 22 C 3.088574 4.138877 4.660639 4.591142 3.875186 23 C 4.716146 5.576505 6.321730 6.624441 6.135232 24 C 4.820872 5.567770 6.005764 6.185740 5.770230 25 C 6.076411 6.648199 6.898213 7.102484 6.836217 26 C 7.140245 7.693693 8.057606 8.377763 8.136476 27 C 8.348548 8.798980 9.029671 9.349500 9.199817 28 C 8.633515 8.990496 8.995569 9.219222 9.149836 29 C 7.788425 8.125110 7.983374 8.086677 8.024892 30 C 6.478275 6.915267 6.869491 6.946713 6.785748 31 C 9.999534 10.284656 10.206415 10.434244 10.433361 32 H 5.545096 6.156696 6.827347 6.427636 5.617488 33 H 5.554093 6.156225 6.029398 4.912749 3.902635 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390897 4.382173 3.706150 2.727279 37 H 5.538448 6.342141 7.176924 7.585788 7.140504 38 H 7.184761 7.807772 8.355485 8.744926 8.444664 39 H 9.206420 9.654472 9.957260 10.338528 10.192714 40 H 8.290579 8.543181 8.221386 8.237801 8.248006 41 H 5.938891 6.356752 6.161755 6.096936 5.930115 42 H 4.315947 5.255399 5.274475 4.259531 2.958183 43 H 4.670287 5.864434 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539861 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297431 7.325431 9.051929 9.463199 10.891768 33 H 5.004943 6.456867 8.791493 8.601550 9.775744 34 H 2.958482 3.054350 4.257484 4.664573 6.008180 35 H 4.881890 5.286485 6.702427 6.299576 7.006737 36 H 1.085501 2.132696 4.487601 3.914775 4.949087 37 H 4.931516 3.482874 1.080120 2.213060 2.945914 38 H 6.298195 4.843568 2.718603 2.735293 2.162832 39 H 8.231048 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733070 4.043126 2.677196 2.147317 42 H 2.751393 4.143581 6.477007 6.201733 7.348504 43 H 3.087601 4.117346 6.093124 6.141647 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915180 13.234555 13.615066 12.741047 11.366025 33 H 11.059394 12.181456 12.161591 11.015836 9.766588 34 H 6.925949 8.205673 8.662965 7.960864 6.633935 35 H 8.109533 8.965484 8.854986 7.866350 6.879889 36 H 6.272912 7.337062 7.316469 6.227084 4.935416 37 H 2.908884 4.244455 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615401 9.730272 9.748838 8.657949 7.388634 43 H 8.523268 9.739182 9.983628 9.070146 7.753174 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451890 4.168916 0.000000 34 H 10.059074 5.528215 6.130948 0.000000 35 H 9.979531 7.856929 7.020268 4.186049 0.000000 36 H 8.635651 6.863090 4.858800 3.969499 5.130485 37 H 6.626112 9.746422 9.768505 4.951923 7.499801 38 H 4.586282 11.770468 11.275034 6.809558 8.467634 39 H 2.674206 14.048237 13.162626 8.982879 9.873246 40 H 2.674191 13.215143 11.196223 8.583150 8.042456 41 H 4.599868 10.737707 8.880636 6.245177 6.215553 42 H 11.057468 5.194264 2.568159 4.799963 6.248131 43 H 11.346110 4.809639 3.514662 4.755908 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626162 2.241167 0.000000 39 H 8.338155 4.694482 2.459338 0.000000 40 H 6.546342 6.338268 4.959182 4.301983 0.000000 41 H 4.127295 4.792591 4.296595 4.958214 2.482307 42 H 2.485810 7.482483 8.849601 10.700945 8.921001 43 H 3.241987 6.968886 8.559578 10.612405 9.504777 41 42 43 41 H 0.000000 42 H 6.565923 0.000000 43 H 7.118397 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967862899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2100 374. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000113 -0.000000072 -0.000001147 2 9 0.000000180 0.000001459 -0.000000047 3 9 0.000000090 0.000001236 0.000001056 4 8 0.000000050 0.000000915 -0.000000408 5 1 0.000000168 0.000001254 -0.000001109 6 7 0.000000344 0.000002455 0.000000132 7 7 0.000000261 0.000001947 -0.000000458 8 7 0.000000282 0.000001485 -0.000000014 9 7 -0.000000098 -0.000000662 0.000000068 10 7 -0.000000457 -0.000003684 0.000000675 11 6 0.000000570 0.000002702 -0.000000538 12 6 0.000000139 0.000001976 0.000000230 13 6 0.000000107 0.000000951 -0.000000010 14 6 0.000000230 0.000000646 -0.000000096 15 6 0.000000052 0.000001190 0.000000012 16 6 0.000000266 0.000000887 -0.000000107 17 6 0.000000211 0.000001483 0.000000229 18 6 0.000000073 0.000000965 0.000000724 19 6 0.000000332 0.000001610 0.000001190 20 6 0.000000431 0.000000793 0.000000942 21 6 -0.000000059 0.000000101 0.000000093 22 6 -0.000000029 -0.000000314 -0.000000337 23 6 -0.000000235 -0.000000868 -0.000000946 24 6 -0.000000094 -0.000000986 -0.000000464 25 6 -0.000000243 -0.000001643 -0.000000233 26 6 -0.000000409 -0.000002026 -0.000000491 27 6 -0.000000377 -0.000002611 -0.000000457 28 6 -0.000000381 -0.000002600 0.000000369 29 6 -0.000000311 -0.000002394 0.000000607 30 6 -0.000000200 -0.000001665 0.000000452 31 6 -0.000000471 -0.000003311 0.000000334 32 1 0.000000379 0.000002799 -0.000000685 33 1 0.000000321 0.000001846 0.000000765 34 1 0.000000079 0.000001060 -0.000000597 35 1 0.000000215 0.000001129 0.000001028 36 1 -0.000000021 0.000000051 0.000000417 37 1 -0.000000223 -0.000001034 -0.000001387 38 1 -0.000000357 -0.000001924 -0.000001084 39 1 -0.000000470 -0.000002868 -0.000000665 40 1 -0.000000271 -0.000002407 0.000001111 41 1 -0.000000168 -0.000001479 0.000000703 42 1 0.000000124 0.000000822 0.000000442 43 1 0.000000080 0.000000787 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 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 0.000000344 RMS 0.000000075 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 DE= 2.14D-11 DEPred=-2.57D-12 R=-8.31D+00 Trust test=-8.31D+00 RLast= 1.84D-05 DXMaxT set to 1.65D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00107 0.00252 0.00414 0.00764 Eigenvalues --- 0.01191 0.01448 0.01504 0.01685 0.01794 Eigenvalues --- 0.01809 0.01882 0.01914 0.01951 0.02075 Eigenvalues --- 0.02097 0.02136 0.02146 0.02156 0.02182 Eigenvalues --- 0.02186 0.02205 0.02213 0.02240 0.02349 Eigenvalues --- 0.02415 0.02494 0.02521 0.02574 0.02680 Eigenvalues --- 0.03208 0.03370 0.04369 0.04973 0.05778 Eigenvalues --- 0.05795 0.05947 0.06415 0.06574 0.07153 Eigenvalues --- 0.07772 0.08685 0.09169 0.09962 0.11896 Eigenvalues --- 0.12819 0.14424 0.15642 0.15811 0.15973 Eigenvalues --- 0.15986 0.15999 0.16006 0.16013 0.16086 Eigenvalues --- 0.16329 0.16915 0.18001 0.19647 0.20707 Eigenvalues --- 0.21790 0.22187 0.22777 0.22801 0.23468 Eigenvalues --- 0.23857 0.24131 0.24529 0.24615 0.24823 Eigenvalues --- 0.25036 0.25846 0.26089 0.26899 0.27693 Eigenvalues --- 0.29570 0.30175 0.30573 0.31153 0.32505 Eigenvalues --- 0.33295 0.33710 0.34213 0.34477 0.34977 Eigenvalues --- 0.35047 0.35155 0.35299 0.35336 0.35427 Eigenvalues --- 0.35440 0.35452 0.35582 0.35655 0.35904 Eigenvalues --- 0.36019 0.36052 0.37283 0.40000 0.41521 Eigenvalues --- 0.42003 0.42511 0.45762 0.46152 0.46541 Eigenvalues --- 0.46664 0.47480 0.47951 0.49174 0.50026 Eigenvalues --- 0.50391 0.51048 0.52009 0.52425 0.53909 Eigenvalues --- 0.55172 0.56817 0.57906 0.59458 0.62395 Eigenvalues --- 0.64578 0.67951 1.29741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.77442197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22696 0.77304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00001 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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0.00000 -0.00001 -0.00001 3.06663 D55 -2.48407 0.00000 -0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00001 -0.00001 1.22963 D58 -2.04923 -0.00000 0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00000 -0.00000 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00001 2.65592 D73 2.74661 -0.00000 -0.00000 0.00001 0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11291 -0.00000 -0.00000 -0.00001 -0.00001 -0.11293 D76 3.01544 -0.00000 -0.00000 -0.00001 -0.00001 3.01543 D77 1.20663 -0.00000 -0.00000 -0.00001 -0.00001 1.20663 D78 -1.94820 -0.00000 -0.00000 -0.00001 -0.00001 -1.94821 D79 -2.73019 -0.00000 -0.00000 -0.00001 -0.00001 -2.73020 D80 0.39816 -0.00000 -0.00000 -0.00001 -0.00001 0.39815 D81 0.00819 0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13233 -0.00000 -0.00000 -0.00000 -0.00000 -3.13233 D84 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D85 -3.05898 -0.00000 0.00000 0.00000 0.00000 -3.05898 D86 0.08392 -0.00000 0.00000 -0.00000 0.00000 0.08392 D87 0.08887 -0.00000 0.00000 -0.00000 -0.00000 0.08887 D88 -3.05141 -0.00000 0.00000 -0.00000 -0.00000 -3.05141 D89 -3.13538 -0.00000 -0.00000 -0.00000 -0.00000 -3.13538 D90 0.01192 -0.00000 0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000015 0.000004 NO Predicted change in Energy=-1.369806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646296 5.301171 7.296619 2 9 0 -1.111843 7.921475 3.842684 3 9 0 3.888701 9.620253 3.883450 4 8 0 3.115047 5.624580 4.903688 5 1 0 3.257095 5.387644 3.965578 6 7 0 5.256368 7.457086 0.950235 7 7 0 4.349496 6.053172 2.457964 8 7 0 4.951252 7.088479 3.082107 9 7 0 2.054178 7.542686 8.479313 10 7 0 -0.390739 9.413253 15.446701 11 6 0 4.555722 6.320166 1.180936 12 6 0 5.483456 7.914693 2.169803 13 6 0 4.939467 7.173615 4.534505 14 6 0 3.539690 6.927052 5.063234 15 6 0 2.419473 8.005478 4.927341 16 6 0 1.063557 7.509406 4.595171 17 6 0 0.117160 8.360240 4.154964 18 6 0 0.345708 9.791559 4.256672 19 6 0 1.633358 10.180052 4.202790 20 6 0 2.658860 9.344526 4.365256 21 6 0 3.075374 7.577879 6.296566 22 6 0 2.296010 6.917896 7.364736 23 6 0 1.008605 5.522754 8.872117 24 6 0 1.323587 6.765068 9.351141 25 6 0 0.953256 7.318336 10.667590 26 6 0 0.296841 6.535691 11.627050 27 6 0 -0.052055 7.069613 12.857163 28 6 0 0.257851 8.404601 13.144286 29 6 0 0.916666 9.196138 12.197357 30 6 0 1.259891 8.651493 10.968974 31 6 0 -0.101450 8.963267 14.419637 32 1 0 4.187696 5.672907 0.398137 33 1 0 6.011208 8.818532 2.437671 34 1 0 0.834416 6.458608 4.722417 35 1 0 -0.485689 10.427547 4.555528 36 1 0 3.702625 8.371857 6.689589 37 1 0 0.444404 4.734141 9.347960 38 1 0 0.058357 5.498391 11.419124 39 1 0 -0.559552 6.460479 13.596489 40 1 0 1.154402 10.228854 12.426544 41 1 0 1.769597 9.255087 10.227644 42 1 0 5.325968 8.148579 4.820327 43 1 0 5.584691 6.391696 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944121 5.281377 0.000000 4 O 2.826294 4.926261 4.195811 0.000000 5 H 3.701078 5.052031 4.280263 0.977940 0.000000 6 N 7.612961 7.009709 3.892757 4.855216 4.167971 7 N 5.593333 5.935842 3.868903 2.772927 1.977162 8 N 5.646177 6.167129 2.860253 2.972004 2.558033 9 N 2.567007 5.627211 5.366909 4.194004 5.144416 10 N 9.353212 11.721715 12.331473 11.738812 12.701512 11 C 6.848700 6.463001 4.317299 4.051947 3.210960 12 C 6.916540 6.804156 2.896336 4.281134 3.816735 13 C 4.688315 6.136469 2.741171 2.421634 2.518679 14 C 3.349095 4.910741 2.960918 1.379206 1.911670 15 C 3.677575 3.695095 2.419884 2.480536 2.911984 16 C 3.537472 2.338462 3.597729 2.802920 3.116066 17 C 4.643937 1.341820 3.985708 4.126954 4.327977 18 C 5.576414 2.406877 3.566712 5.044956 5.287284 19 C 5.777147 3.573090 2.345618 4.841383 5.065567 20 C 5.095772 4.064032 1.349322 3.786293 4.021759 21 C 2.868060 4.865427 3.264341 2.399387 3.203694 22 C 1.743723 5.002548 4.686017 2.898317 3.849627 23 C 1.714043 5.961993 7.069034 4.493984 5.398896 24 C 2.543265 6.132837 6.680384 4.928476 5.885578 25 C 3.989073 7.155959 7.742107 6.384725 7.345216 26 C 4.700820 8.031260 9.076305 7.346836 8.293326 27 C 6.077124 9.116449 10.127331 8.681959 9.635339 28 C 6.764190 9.414312 10.021176 9.154208 10.116628 29 C 6.302410 8.691386 8.839339 8.413472 9.367199 30 C 4.985997 7.545996 7.619304 7.027909 7.980544 31 C 8.197741 10.676056 11.285574 10.585177 11.547824 32 H 7.361110 6.708656 5.274310 4.631727 3.697841 33 H 7.418468 7.315506 2.690366 4.966923 4.657320 34 H 2.936890 2.588790 4.475323 2.435105 2.754839 35 H 6.191823 2.679667 4.498744 6.012903 6.305322 36 H 3.745142 5.611311 3.076936 3.328997 4.065004 37 H 2.444190 6.548974 8.099268 5.260871 6.108054 38 H 4.422159 8.040096 9.404661 7.197929 8.111691 39 H 6.774815 9.878069 11.140657 9.474502 10.414999 40 H 7.130228 9.172923 8.990620 9.035310 9.972290 41 H 4.923369 7.130844 6.698712 6.582957 7.508876 42 H 5.270649 6.515579 2.260377 3.356441 3.554377 43 H 4.715430 6.956764 3.797975 2.586355 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613908 6.142408 0.000000 10 N 15.680049 14.229099 13.668381 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190845 14.595474 13 C 3.609401 2.432176 1.454939 4.901287 12.349214 14 C 4.488283 2.864766 2.437915 3.775625 11.377427 15 C 4.915901 3.692467 3.264304 3.600572 10.978891 16 C 5.555894 4.181586 4.192936 4.008615 11.112844 17 C 6.123514 5.110287 5.112420 4.808371 11.352098 18 C 6.363715 5.765518 5.467841 5.080059 11.220616 19 C 5.578518 5.239558 4.671422 5.041967 11.450348 20 C 4.687414 4.162814 3.462843 4.531857 11.493616 21 C 5.775342 4.322381 3.753822 2.410076 9.955276 22 C 7.085215 5.388967 5.041857 1.300434 8.874885 23 C 9.194637 7.251500 7.177756 2.308169 7.766550 24 C 9.301660 7.561667 7.250195 1.377874 6.863502 25 C 10.628406 8.974020 8.577666 2.459861 5.388405 26 C 11.808482 10.036383 9.746033 3.743063 4.831445 27 C 13.042408 11.337995 10.981127 4.881146 3.508998 28 C 13.212791 11.681963 11.180681 5.072638 2.595990 29 C 12.180110 10.794366 10.188616 4.225126 3.509228 30 C 10.852353 9.419885 8.847137 2.838795 4.832690 31 C 14.573935 13.090500 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153088 3.226285 2.128823 7.333983 14.511150 34 H 5.897455 4.200941 4.476125 4.096012 11.191122 35 H 7.402229 6.849375 6.548334 5.492670 10.938713 36 H 6.015904 4.868407 4.027413 2.570606 9.722507 37 H 10.054412 8.028800 8.069417 3.351693 7.732153 38 H 11.851305 9.951082 9.796665 4.099382 5.634643 39 H 13.955138 12.179137 11.887622 5.847071 3.488647 40 H 12.498580 11.270205 10.563926 4.858572 3.489128 41 H 10.072770 8.790680 8.116392 2.463729 5.650719 42 H 3.932000 3.305297 2.070177 4.945695 12.132599 43 H 4.146392 2.796498 2.086429 5.127196 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622927 1.516484 0.000000 15 C 4.630269 4.123136 2.682664 1.560884 0.000000 16 C 5.026580 5.057882 3.890901 2.586398 1.481530 17 C 5.719053 5.739033 4.980640 3.820038 2.454194 18 C 6.263780 5.854408 5.294662 4.365486 2.817869 19 C 5.707060 4.907967 4.480966 3.867361 2.423164 20 C 4.783799 3.852633 3.153200 2.665937 1.471834 21 C 5.472014 4.789830 2.596754 1.469787 1.577283 22 C 6.610822 6.175819 3.881167 2.616053 2.671885 23 C 8.507184 8.406347 6.082096 4.783935 4.869879 24 C 8.797550 8.378410 6.036677 4.829440 4.723302 25 C 10.196603 9.648354 7.316116 6.184784 5.964261 26 C 11.282988 10.873920 8.500889 7.331638 7.179968 27 C 12.574878 12.065475 9.705294 8.582906 8.358610 28 C 12.881704 12.164959 9.877306 8.846300 8.505885 29 C 11.953053 11.092768 8.887791 7.932510 7.518592 30 C 10.587884 9.788094 7.558161 6.561170 6.185733 31 C 14.280702 13.503670 11.239641 10.244333 9.867933 32 H 1.080353 3.137420 4.463947 4.874004 5.392698 33 H 3.152722 1.080370 2.872472 4.071815 4.445231 34 H 5.139005 5.499963 4.171089 2.766605 2.224232 35 H 7.326273 6.901942 6.326202 5.358629 3.800609 36 H 5.939905 4.879428 2.758613 2.181522 2.210482 37 H 9.280016 9.329195 7.023244 5.722633 5.843322 38 H 11.212587 10.991821 8.604044 7.386344 7.348714 39 H 13.428763 13.007760 10.623903 9.478286 9.296006 40 H 12.381863 11.370874 9.270679 8.414858 7.923500 41 H 9.910559 8.973193 6.840499 5.934990 5.484256 42 H 4.145062 2.665480 1.087029 2.177596 2.911983 43 H 3.901811 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442440 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734913 4.063573 3.637941 2.650374 22 C 3.088578 4.138887 4.660653 4.591152 3.875187 23 C 4.716150 5.576516 6.321746 6.624451 6.135232 24 C 4.820882 5.567791 6.005790 6.185757 5.770234 25 C 6.076425 6.648227 6.898248 7.102506 6.836223 26 C 7.140259 7.693721 8.057639 8.377785 8.136482 27 C 8.348563 8.799013 9.029710 9.349525 9.199824 28 C 8.633533 8.990532 8.995613 9.219251 9.149845 29 C 7.788445 8.125148 7.983421 8.086707 8.024903 30 C 6.478292 6.915302 6.869533 6.946741 6.785757 31 C 9.999554 10.284695 10.206463 10.434275 10.433372 32 H 5.545094 6.156684 6.827331 6.427627 5.617487 33 H 5.554085 6.156210 6.029381 4.912734 3.902626 34 H 1.082993 2.110134 3.400635 3.841545 3.432882 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390902 4.382183 3.706158 2.727280 37 H 5.538451 6.342152 7.176938 7.585798 7.140504 38 H 7.184771 7.807795 8.355512 8.744944 8.444668 39 H 9.206435 9.654503 9.957298 10.338551 10.192721 40 H 8.290600 8.543221 8.221437 8.237834 8.248017 41 H 5.938909 6.356787 6.161799 6.096965 5.930124 42 H 4.315945 5.255397 5.274475 4.259532 2.958183 43 H 4.670286 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404357 3.778535 2.422136 28 C 7.450716 6.306154 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297431 7.325433 9.051933 9.463203 10.891772 33 H 5.004939 6.456863 8.791489 8.601544 9.775737 34 H 2.958480 3.054350 4.257485 4.664578 6.008189 35 H 4.881904 5.286507 6.702451 6.299614 7.006786 36 H 1.085501 2.132696 4.487600 3.914773 4.949084 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298195 4.843567 2.718604 2.735294 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733070 4.043126 2.677196 2.147317 42 H 2.751391 4.143579 6.477004 6.201728 7.348496 43 H 3.087602 4.117346 6.093125 6.141644 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915185 13.234560 13.615070 12.741051 11.366029 33 H 11.059387 12.181448 12.161581 11.015825 9.766578 34 H 6.925957 8.205684 8.662978 7.960877 6.633947 35 H 8.109581 8.965539 8.855050 7.866417 6.879949 36 H 6.272909 7.337058 7.316465 6.227079 4.935411 37 H 2.908885 4.244456 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615394 9.730263 9.748828 8.657938 7.388624 43 H 8.523262 9.739174 9.983617 9.070135 7.753165 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059088 5.528219 6.130944 0.000000 35 H 9.979599 7.856909 7.020250 4.186049 0.000000 36 H 8.635647 6.863089 4.858794 3.969497 5.130502 37 H 6.626113 9.746427 9.768502 4.951923 7.499823 38 H 4.586282 11.770473 11.275028 6.809564 8.467674 39 H 2.674206 14.048242 13.162618 8.982889 9.873300 40 H 2.674191 13.215146 11.196212 8.583165 8.042528 41 H 4.599868 10.737710 8.880626 6.245189 6.215615 42 H 11.057456 5.194264 2.568159 4.799962 6.248134 43 H 11.346098 4.809637 3.514663 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626160 2.241167 0.000000 39 H 8.338152 4.694483 2.459338 0.000000 40 H 6.546337 6.338268 4.959182 4.301983 0.000000 41 H 4.127290 4.792591 4.296595 4.958214 2.482307 42 H 2.485807 7.482480 8.849595 10.700936 8.920989 43 H 3.241988 6.968887 8.559574 10.612397 9.504764 41 42 43 41 H 0.000000 42 H 6.565913 0.000000 43 H 7.118387 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962977383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000011 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2459 1695. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000074 -0.000000117 -0.000001072 2 9 0.000000332 0.000001529 -0.000000007 3 9 0.000000348 0.000001248 0.000000895 4 8 -0.000000019 0.000000621 -0.000000541 5 1 0.000000101 0.000001275 -0.000001147 6 7 0.000000208 0.000002327 0.000000456 7 7 0.000000170 0.000001906 -0.000000529 8 7 0.000000288 0.000001556 0.000000122 9 7 -0.000000212 -0.000000674 0.000000075 10 7 -0.000000533 -0.000003741 0.000000574 11 6 0.000000420 0.000002604 -0.000000764 12 6 0.000000439 0.000002110 0.000000230 13 6 0.000000245 0.000000859 -0.000000016 14 6 0.000000232 0.000001367 -0.000000289 15 6 0.000000007 0.000000397 0.000000021 16 6 0.000000217 0.000000981 -0.000000198 17 6 0.000000027 0.000001406 0.000000157 18 6 0.000000273 0.000001211 0.000000830 19 6 0.000000125 0.000000974 0.000001194 20 6 0.000000293 0.000001508 0.000000931 21 6 -0.000000034 0.000000212 0.000000336 22 6 -0.000000002 -0.000000262 -0.000000343 23 6 -0.000000231 -0.000000843 -0.000000883 24 6 -0.000000100 -0.000001039 -0.000000509 25 6 -0.000000228 -0.000001705 -0.000000219 26 6 -0.000000372 -0.000001972 -0.000000449 27 6 -0.000000368 -0.000002764 -0.000000602 28 6 -0.000000411 -0.000002599 0.000000349 29 6 -0.000000281 -0.000002402 0.000000481 30 6 -0.000000202 -0.000001641 0.000000448 31 6 -0.000000430 -0.000003158 0.000000556 32 1 0.000000338 0.000002799 -0.000000712 33 1 0.000000349 0.000001856 0.000000752 34 1 0.000000094 0.000000993 -0.000000590 35 1 0.000000260 0.000001122 0.000001158 36 1 0.000000042 0.000000120 0.000000403 37 1 -0.000000233 -0.000001015 -0.000001367 38 1 -0.000000355 -0.000001948 -0.000001082 39 1 -0.000000490 -0.000002877 -0.000000640 40 1 -0.000000285 -0.000002359 0.000001123 41 1 -0.000000176 -0.000001481 0.000000723 42 1 0.000000182 0.000000855 0.000000455 43 1 0.000000050 0.000000761 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 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 0.000000252 RMS 0.000000075 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 36 DE= 3.64D-12 DEPred=-1.37D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 4.63D-05 DXMaxT set to 8.24D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00160 0.00260 0.00687 0.00806 Eigenvalues --- 0.01133 0.01479 0.01507 0.01701 0.01785 Eigenvalues --- 0.01809 0.01896 0.01954 0.02001 0.02079 Eigenvalues --- 0.02100 0.02143 0.02156 0.02168 0.02184 Eigenvalues --- 0.02205 0.02210 0.02217 0.02242 0.02348 Eigenvalues --- 0.02454 0.02481 0.02519 0.02560 0.02676 Eigenvalues --- 0.03219 0.03449 0.04407 0.04914 0.05766 Eigenvalues --- 0.05799 0.05923 0.06583 0.06621 0.07158 Eigenvalues --- 0.07710 0.08637 0.09065 0.09980 0.11855 Eigenvalues --- 0.12844 0.13898 0.15663 0.15857 0.15920 Eigenvalues --- 0.15985 0.15999 0.16006 0.16013 0.16070 Eigenvalues --- 0.16346 0.16902 0.17990 0.19537 0.20917 Eigenvalues --- 0.21944 0.22137 0.22824 0.22866 0.23599 Eigenvalues --- 0.23842 0.24122 0.24372 0.24542 0.24684 Eigenvalues --- 0.25029 0.25851 0.25980 0.26795 0.27781 Eigenvalues --- 0.28490 0.30053 0.30371 0.31197 0.32497 Eigenvalues --- 0.33235 0.33479 0.34140 0.34483 0.34986 Eigenvalues --- 0.35076 0.35139 0.35281 0.35332 0.35427 Eigenvalues --- 0.35444 0.35484 0.35575 0.35654 0.35908 Eigenvalues --- 0.36025 0.36072 0.37292 0.39714 0.41954 Eigenvalues --- 0.42502 0.42717 0.45399 0.45764 0.46410 Eigenvalues --- 0.46572 0.46926 0.48009 0.49014 0.49326 Eigenvalues --- 0.50363 0.51077 0.52025 0.52316 0.53701 Eigenvalues --- 0.54942 0.56845 0.57598 0.59087 0.61727 Eigenvalues --- 0.64531 0.67474 1.29600 Eigenvalue 1 is 5.89D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49992 0.49488 0.47908 0.47403 -0.07021 D75 D78 D92 D77 D80 1 -0.06898 -0.06363 0.06290 -0.06240 -0.06175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.46695033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84023 0.15977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 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2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 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3.06666 D55 -2.48408 0.00000 0.00000 0.00002 0.00002 -2.48405 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52025 D57 1.22963 0.00000 0.00000 0.00003 0.00004 1.22967 D58 -2.04924 0.00000 0.00000 0.00003 0.00003 -2.04921 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00001 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00001 0.00001 -2.83369 D68 0.50813 0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 0.00000 0.00000 0.00001 0.00001 0.50614 D70 -2.43522 0.00000 0.00000 0.00001 0.00001 -2.43521 D71 -0.27040 -0.00000 -0.00000 -0.00001 -0.00001 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00001 -0.00001 2.65591 D73 2.74661 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0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.895811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646344 5.301153 7.296629 2 9 0 -1.111859 7.921483 3.842769 3 9 0 3.888682 9.620250 3.883412 4 8 0 3.115062 5.624577 4.903683 5 1 0 3.257096 5.387646 3.965570 6 7 0 5.256362 7.457078 0.950215 7 7 0 4.349480 6.053178 2.457950 8 7 0 4.951250 7.088480 3.082089 9 7 0 2.054194 7.542682 8.479310 10 7 0 -0.390801 9.413278 15.446663 11 6 0 4.555705 6.320167 1.180921 12 6 0 5.483460 7.914686 2.169782 13 6 0 4.939474 7.173619 4.534487 14 6 0 3.539702 6.927051 5.063226 15 6 0 2.419484 8.005471 4.927344 16 6 0 1.063561 7.509402 4.595194 17 6 0 0.117152 8.360242 4.155026 18 6 0 0.345703 9.791561 4.256755 19 6 0 1.633351 10.180050 4.202840 20 6 0 2.658859 9.344524 4.365263 21 6 0 3.075395 7.577874 6.296565 22 6 0 2.296039 6.917887 7.364738 23 6 0 1.008646 5.522739 8.872124 24 6 0 1.323609 6.765060 9.351140 25 6 0 0.953262 7.318334 10.667582 26 6 0 0.296814 6.535701 11.627029 27 6 0 -0.052097 7.069629 12.857135 28 6 0 0.257823 8.404613 13.144263 29 6 0 0.916670 9.196139 12.197346 30 6 0 1.259910 8.651487 10.968971 31 6 0 -0.101496 8.963286 14.419606 32 1 0 4.187669 5.672909 0.398125 33 1 0 6.011221 8.818521 2.437645 34 1 0 0.834425 6.458601 4.722427 35 1 0 -0.485683 10.427544 4.555654 36 1 0 3.702646 8.371854 6.689585 37 1 0 0.444456 4.734120 9.347970 38 1 0 0.058315 5.498406 11.419098 39 1 0 -0.559620 6.460504 13.596451 40 1 0 1.154416 10.228851 12.426537 41 1 0 1.769640 9.255072 10.227650 42 1 0 5.325973 8.148586 4.820304 43 1 0 5.584705 6.391704 4.943924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138381 0.000000 3 F 5.944133 5.281370 0.000000 4 O 2.826291 4.926274 4.195813 0.000000 5 H 3.701075 5.052047 4.280256 0.977940 0.000000 6 N 7.612963 7.009762 3.892750 4.855217 4.167970 7 N 5.593326 5.935867 3.868886 2.772922 1.977158 8 N 5.646174 6.167156 2.860249 2.972003 2.558033 9 N 2.567007 5.627157 5.366928 4.194005 5.144415 10 N 9.353212 11.721592 12.331487 11.738814 12.701510 11 C 6.848697 6.463043 4.317283 4.051945 3.210958 12 C 6.916543 6.804201 2.896341 4.281136 3.816737 13 C 4.688311 6.136481 2.741180 2.421635 2.518683 14 C 3.349094 4.910746 2.960924 1.379207 1.911671 15 C 3.677579 3.695096 2.419886 2.480534 2.911978 16 C 3.537478 2.338462 3.597725 2.802925 3.116067 17 C 4.643934 1.341820 3.985704 4.126963 4.327988 18 C 5.576403 2.406878 3.566712 5.044961 5.287293 19 C 5.777138 3.573087 2.345619 4.841382 5.065568 20 C 5.095776 4.064032 1.349322 3.786295 4.021757 21 C 2.868061 4.865417 3.264359 2.399388 3.203694 22 C 1.743723 5.002523 4.686033 2.898317 3.849625 23 C 1.714043 5.961957 7.069049 4.493983 5.398893 24 C 2.543265 6.132778 6.680401 4.928476 5.885576 25 C 3.989073 7.155878 7.742123 6.384726 7.345214 26 C 4.700820 8.031156 9.076319 7.346840 8.293326 27 C 6.077124 9.116334 10.127344 8.681962 9.635339 28 C 6.764191 9.414204 10.021191 9.154210 10.116626 29 C 6.302410 8.691297 8.839357 8.413472 9.367196 30 C 4.985997 7.545923 7.619323 7.027908 7.980541 31 C 8.197742 10.675939 11.285588 10.585179 11.547823 32 H 7.361106 6.708699 5.274289 4.631725 3.697837 33 H 7.418473 7.315553 2.690387 4.966927 4.657324 34 H 2.936905 2.588792 4.475317 2.435109 2.754834 35 H 6.191798 2.679672 4.498745 6.012901 6.305328 36 H 3.745141 5.611297 3.076964 3.328998 4.065006 37 H 2.444190 6.548942 8.099281 5.260869 6.108050 38 H 4.422160 8.039986 9.404673 7.197934 8.111692 39 H 6.774816 9.877942 11.140669 9.474506 10.414999 40 H 7.130229 9.172841 8.990638 9.035309 9.972286 41 H 4.923369 7.130792 6.698734 6.582953 7.508872 42 H 5.270647 6.515584 2.260391 3.356442 3.554380 43 H 4.715422 6.956776 3.797984 2.586356 2.717181 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182205 6.613904 6.142412 0.000000 10 N 15.680056 14.229096 13.668389 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412548 12 C 1.322241 2.198673 1.340958 7.190855 14.595488 13 C 3.609401 2.432177 1.454939 4.901293 12.349230 14 C 4.488286 2.864762 2.437915 3.775627 11.377430 15 C 4.915910 3.692457 3.264303 3.600565 10.978874 16 C 5.555915 4.181587 4.192945 4.008593 11.112798 17 C 6.123561 5.110305 5.112443 4.808323 11.352002 18 C 6.363771 5.765539 5.467865 5.079997 11.220498 19 C 5.578562 5.239568 4.671438 5.041925 11.450269 20 C 4.687433 4.162812 3.462849 4.531847 11.493588 21 C 5.775349 4.322378 3.753823 2.410076 9.955275 22 C 7.085220 5.388962 5.041857 1.300434 8.874885 23 C 9.194639 7.251494 7.177755 2.308169 7.766550 24 C 9.301665 7.561662 7.250198 1.377874 6.863502 25 C 10.628412 8.974016 8.577671 2.459861 5.388405 26 C 11.808489 10.036381 9.746042 3.743064 4.831445 27 C 13.042415 11.337993 10.981136 4.881146 3.508998 28 C 13.212797 11.681959 11.180688 5.072638 2.595990 29 C 12.180115 10.794361 10.188619 4.225124 3.509229 30 C 10.852359 9.419879 8.847139 2.838793 4.832690 31 C 14.573942 13.090497 12.553263 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168216 33 H 2.153088 3.226285 2.128823 7.333999 14.511174 34 H 5.897462 4.200932 4.476125 4.096003 11.191091 35 H 7.402292 6.849397 6.548356 5.492585 10.938547 36 H 6.015913 4.868407 4.027417 2.570610 9.722514 37 H 10.054413 8.028792 8.069416 3.351693 7.732155 38 H 11.851312 9.951083 9.796676 4.099385 5.634643 39 H 13.955145 12.179136 11.887633 5.847073 3.488647 40 H 12.498585 11.270199 10.563928 4.858570 3.489128 41 H 10.072775 8.790673 8.116390 2.463726 5.650720 42 H 3.931999 3.305297 2.070177 4.945703 12.132619 43 H 4.146388 2.796505 2.086430 5.127203 12.455686 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058678 3.622932 1.516484 0.000000 15 C 4.630268 4.123147 2.682660 1.560879 0.000000 16 C 5.026591 5.057903 3.890905 2.586399 1.481531 17 C 5.719088 5.739075 4.980649 3.820041 2.454194 18 C 6.263821 5.854456 5.294666 4.365483 2.817867 19 C 5.707087 4.908007 4.480967 3.867355 2.423160 20 C 4.783806 3.852654 3.153200 2.665936 1.471835 21 C 5.472016 4.789839 2.596754 1.469788 1.577284 22 C 6.610821 6.175826 3.881168 2.616054 2.671884 23 C 8.507181 8.406352 6.082097 4.783935 4.869878 24 C 8.797548 8.378419 6.036683 4.829442 4.723296 25 C 10.196601 9.648364 7.316125 6.184786 5.964251 26 C 11.282987 10.873933 8.500905 7.331643 7.179953 27 C 12.574876 12.065489 9.705311 8.582911 8.358594 28 C 12.881702 12.164972 9.877319 8.846302 8.505871 29 C 11.953051 11.092779 8.887798 7.932510 7.518581 30 C 10.587882 9.788104 7.558165 6.561170 6.185725 31 C 14.280700 13.503684 11.239656 10.244336 9.867917 32 H 1.080353 3.137420 4.463948 4.874003 5.392694 33 H 3.152722 1.080371 2.872472 4.071823 4.445248 34 H 5.139003 5.499973 4.171091 2.766607 2.224232 35 H 7.326320 6.901992 6.326200 5.358619 3.800603 36 H 5.939908 4.879439 2.758615 2.181524 2.210483 37 H 9.280011 9.329199 7.023244 5.722633 5.843322 38 H 11.212586 10.991836 8.604064 7.386352 7.348698 39 H 13.428761 13.007775 10.623923 9.478292 9.295988 40 H 12.381860 11.370884 9.270682 8.414857 7.923491 41 H 9.910556 8.973200 6.840497 5.934987 5.484254 42 H 4.145062 2.665479 1.087030 2.177596 2.911979 43 H 3.901813 3.166321 1.093321 2.117278 3.552907 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758797 2.369144 1.346056 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635684 3.734902 4.063552 3.637924 2.650374 22 C 3.088570 4.138863 4.660619 4.591128 3.875184 23 C 4.716140 5.576487 6.321707 6.624425 6.135230 24 C 4.820860 5.567741 6.005728 6.185716 5.770225 25 C 6.076394 6.648160 6.898165 7.102452 6.836207 26 C 7.140217 7.693638 8.057541 8.377720 8.136461 27 C 8.348518 8.798922 9.029601 9.349452 9.199800 28 C 8.633492 8.990447 8.995507 9.219180 9.149822 29 C 7.788413 8.125076 7.983328 8.086645 8.024884 30 C 6.478267 6.915241 6.869453 6.946688 6.785743 31 C 9.999510 10.284603 10.206349 10.434199 10.433346 32 H 5.545101 6.156718 6.827373 6.427652 5.617491 33 H 5.554111 6.156255 6.029433 4.912781 3.902656 34 H 1.082993 2.110134 3.400636 3.841541 3.432882 35 H 3.304129 2.190353 1.088585 2.162414 3.331264 36 H 3.477796 4.390888 4.382157 3.706137 2.727279 37 H 5.538444 6.342126 7.176903 7.585775 7.140503 38 H 7.184726 7.807709 8.355414 8.744879 8.444646 39 H 9.206385 9.654404 9.957182 10.338474 10.192693 40 H 8.290572 8.543155 8.221348 8.237775 8.248000 41 H 5.938895 6.356744 6.161737 6.096924 5.930117 42 H 4.315946 5.255399 5.274471 4.259526 2.958180 43 H 4.670290 5.864439 6.283182 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723356 3.020315 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778535 2.422136 28 C 7.450716 6.306154 5.207697 4.267530 2.792416 29 C 6.488304 5.517898 4.955747 3.765187 2.422327 30 C 5.126403 4.131516 3.774781 2.485969 1.400774 31 C 8.831523 7.726771 6.621506 5.705477 4.230374 32 H 6.297431 7.325430 9.051927 9.463197 10.891765 33 H 5.004952 6.456875 8.791499 8.601559 9.775754 34 H 2.958485 3.054352 4.257485 4.664569 6.008172 35 H 4.881872 5.286456 6.702392 6.299525 7.006670 36 H 1.085501 2.132696 4.487601 3.914777 4.949088 37 H 4.931516 3.482874 1.080120 2.213060 2.945915 38 H 6.298199 4.843570 2.718602 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949417 6.155290 5.899373 4.635142 3.406684 41 H 4.468939 3.733068 4.043127 2.677196 2.147317 42 H 2.751392 4.143581 6.477008 6.201736 7.348509 43 H 3.087600 4.117346 6.093125 6.141652 7.420861 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615062 12.741044 11.366023 33 H 11.059408 12.181470 12.161602 11.015844 9.766595 34 H 6.925930 8.205654 8.662953 7.960860 6.633936 35 H 8.109445 8.965388 8.854900 7.866284 6.879834 36 H 6.272918 7.337067 7.316470 6.227081 4.935412 37 H 2.908883 4.244455 5.283860 5.315218 4.317218 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615413 9.730284 9.748845 8.657949 7.388632 43 H 8.523287 9.739201 9.983638 9.070146 7.753171 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451901 4.168916 0.000000 34 H 10.059060 5.528213 6.130960 0.000000 35 H 9.979439 7.856959 7.020304 4.186049 0.000000 36 H 8.635653 6.863091 4.858809 3.969501 5.130461 37 H 6.626114 9.746420 9.768511 4.951925 7.499769 38 H 4.586282 11.770466 11.275050 6.809532 8.467539 39 H 2.674206 14.048233 13.162642 8.982854 9.873140 40 H 2.674191 13.215139 11.196229 8.583152 8.042400 41 H 4.599868 10.737705 8.880639 6.245187 6.215522 42 H 11.057475 5.194264 2.568159 4.799962 6.248123 43 H 11.346121 4.809642 3.514654 4.755911 7.299888 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626171 2.241162 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546337 6.338271 4.959182 4.301983 0.000000 41 H 4.127285 4.792594 4.296595 4.958214 2.482307 42 H 2.485810 7.482483 8.849619 10.700961 8.920996 43 H 3.241986 6.968886 8.559606 10.612431 9.504770 41 42 43 41 H 0.000000 42 H 6.565912 0.000000 43 H 7.118382 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277760 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972285797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000047 -0.000033 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2298 1467. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000000090 -0.000001134 2 9 0.000000065 0.000001394 -0.000000104 3 9 0.000000209 0.000001204 0.000001034 4 8 0.000000003 0.000000976 -0.000000522 5 1 0.000000177 0.000001289 -0.000001007 6 7 0.000000323 0.000002419 0.000000042 7 7 0.000000247 0.000001983 -0.000000403 8 7 0.000000446 0.000001381 -0.000000073 9 7 -0.000000197 -0.000000641 0.000000151 10 7 -0.000000479 -0.000003734 0.000000660 11 6 0.000000545 0.000002771 -0.000000580 12 6 0.000000040 0.000001996 0.000000375 13 6 0.000000003 0.000001010 -0.000000074 14 6 0.000000439 0.000000522 -0.000000181 15 6 -0.000000204 0.000001195 0.000000200 16 6 0.000000182 0.000000902 -0.000000095 17 6 0.000000470 0.000001505 0.000000350 18 6 0.000000005 0.000001015 0.000000691 19 6 0.000000324 0.000001449 0.000001183 20 6 0.000000434 0.000000915 0.000000904 21 6 -0.000000039 0.000000122 0.000000048 22 6 -0.000000194 -0.000000436 -0.000000342 23 6 -0.000000300 -0.000000763 -0.000000951 24 6 0.000000007 -0.000000970 -0.000000505 25 6 -0.000000262 -0.000001577 -0.000000194 26 6 -0.000000352 -0.000001999 -0.000000544 27 6 -0.000000393 -0.000002598 -0.000000429 28 6 -0.000000378 -0.000002695 0.000000270 29 6 -0.000000321 -0.000002333 0.000000667 30 6 -0.000000250 -0.000001811 0.000000358 31 6 -0.000000455 -0.000003189 0.000000444 32 1 0.000000373 0.000002802 -0.000000697 33 1 0.000000371 0.000001817 0.000000755 34 1 0.000000086 0.000001062 -0.000000575 35 1 0.000000236 0.000001149 0.000001009 36 1 0.000000078 0.000000064 0.000000400 37 1 -0.000000213 -0.000001052 -0.000001414 38 1 -0.000000336 -0.000001939 -0.000001075 39 1 -0.000000455 -0.000002868 -0.000000658 40 1 -0.000000271 -0.000002410 0.000001115 41 1 -0.000000158 -0.000001467 0.000000714 42 1 0.000000145 0.000000872 0.000000448 43 1 0.000000082 0.000000756 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 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 0.000000300 RMS 0.000000073 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 37 DE= -6.37D-12 DEPred=-2.90D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.33D-04 DXMaxT set to 8.24D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00124 0.00253 0.00480 0.00818 Eigenvalues --- 0.01077 0.01490 0.01506 0.01687 0.01800 Eigenvalues --- 0.01818 0.01878 0.01951 0.02001 0.02079 Eigenvalues --- 0.02098 0.02146 0.02149 0.02160 0.02184 Eigenvalues --- 0.02199 0.02206 0.02213 0.02240 0.02349 Eigenvalues --- 0.02431 0.02492 0.02525 0.02544 0.02665 Eigenvalues --- 0.03194 0.03492 0.04372 0.04951 0.05781 Eigenvalues --- 0.05813 0.05940 0.06580 0.06715 0.07173 Eigenvalues --- 0.08125 0.08505 0.09169 0.09642 0.12024 Eigenvalues --- 0.12912 0.14576 0.15669 0.15711 0.15900 Eigenvalues --- 0.15988 0.15999 0.16006 0.16012 0.16087 Eigenvalues --- 0.16326 0.16924 0.17985 0.19658 0.20977 Eigenvalues --- 0.21997 0.22296 0.22610 0.22793 0.23653 Eigenvalues --- 0.23847 0.24074 0.24518 0.24557 0.24765 Eigenvalues --- 0.25029 0.25892 0.25979 0.26930 0.27818 Eigenvalues --- 0.29401 0.30164 0.30592 0.31266 0.32608 Eigenvalues --- 0.33226 0.33885 0.34124 0.34471 0.34978 Eigenvalues --- 0.35018 0.35139 0.35281 0.35337 0.35427 Eigenvalues --- 0.35440 0.35450 0.35594 0.35654 0.35916 Eigenvalues --- 0.36031 0.36091 0.37254 0.39790 0.41881 Eigenvalues --- 0.42486 0.42969 0.45589 0.45792 0.46381 Eigenvalues --- 0.46570 0.47197 0.48006 0.49036 0.49460 Eigenvalues --- 0.50484 0.51247 0.52132 0.52432 0.53674 Eigenvalues --- 0.55144 0.56812 0.57674 0.59241 0.62277 Eigenvalues --- 0.64598 0.67425 1.29386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.74696332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17275 0.82725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94963 0.00000 0.00001 -0.00001 -0.00001 2.94963 R22 2.77750 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 0.00000 0.00000 2.78137 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74581 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 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-0.00002 0.00003 0.00001 3.06667 D55 -2.48405 0.00000 -0.00002 0.00003 0.00002 -2.48404 D56 0.52025 -0.00000 -0.00001 0.00002 0.00001 0.52025 D57 1.22967 -0.00000 -0.00003 0.00005 0.00002 1.22969 D58 -2.04921 -0.00000 -0.00002 0.00003 0.00001 -2.04920 D59 -0.20643 0.00000 -0.00001 0.00001 0.00000 -0.20643 D60 -2.55847 -0.00000 -0.00001 0.00001 0.00000 -2.55846 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00001 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 0.00001 0.00000 -0.20998 D65 -0.02280 -0.00000 0.00000 -0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00001 0.00001 0.00000 -2.83369 D68 0.50814 -0.00000 -0.00001 0.00002 0.00001 0.50815 D69 0.50614 -0.00000 -0.00000 0.00001 0.00000 0.50614 D70 -2.43521 -0.00000 -0.00001 0.00002 0.00001 -2.43520 D71 -0.27040 0.00000 0.00001 -0.00001 -0.00000 -0.27040 D72 2.65591 0.00000 0.00001 -0.00002 -0.00001 2.65590 D73 2.74660 -0.00000 0.00001 -0.00002 -0.00001 2.74659 D74 -0.25213 -0.00000 0.00000 -0.00001 -0.00000 -0.25213 D75 -0.11291 -0.00000 -0.00002 0.00002 0.00001 -0.11290 D76 3.01545 -0.00000 -0.00002 0.00002 0.00001 3.01545 D77 1.20664 0.00000 -0.00001 0.00001 0.00000 1.20664 D78 -1.94819 -0.00000 -0.00001 0.00001 0.00000 -1.94819 D79 -2.73019 -0.00000 -0.00001 0.00002 0.00001 -2.73018 D80 0.39817 -0.00000 -0.00001 0.00002 0.00000 0.39817 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 -0.00001 -0.00000 -3.13941 D83 -3.13233 -0.00000 0.00000 0.00001 0.00001 -3.13232 D84 0.00326 0.00000 0.00000 0.00000 0.00001 0.00326 D85 -3.05902 0.00000 0.00003 0.00007 0.00010 -3.05892 D86 0.08389 0.00000 0.00003 0.00007 0.00010 0.08399 D87 0.08883 0.00000 0.00003 0.00007 0.00010 0.08893 D88 -3.05144 -0.00000 0.00003 0.00008 0.00010 -3.05134 D89 -3.13538 -0.00000 -0.00000 0.00001 0.00001 -3.13538 D90 0.01192 -0.00000 0.00000 0.00001 0.00001 0.01194 D91 0.00490 -0.00000 0.00000 0.00000 0.00001 0.00491 D92 -3.13098 0.00000 0.00000 0.00001 0.00001 -3.13097 D93 3.13649 0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00382 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00001 -0.00001 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00001 -0.00540 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.454578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646327 5.301157 7.296621 2 9 0 -1.111856 7.921547 3.842790 3 9 0 3.888707 9.620237 3.883402 4 8 0 3.115043 5.624574 4.903676 5 1 0 3.257070 5.387646 3.965561 6 7 0 5.256369 7.457060 0.950213 7 7 0 4.349463 6.053169 2.457942 8 7 0 4.951252 7.088458 3.082085 9 7 0 2.054196 7.542679 8.479309 10 7 0 -0.390829 9.413275 15.446651 11 6 0 4.555692 6.320160 1.180914 12 6 0 5.483475 7.914659 2.169781 13 6 0 4.939475 7.173595 4.534484 14 6 0 3.539699 6.927044 5.063222 15 6 0 2.419495 8.005476 4.927347 16 6 0 1.063563 7.509428 4.595197 17 6 0 0.117162 8.360286 4.155045 18 6 0 0.345734 9.791602 4.256788 19 6 0 1.633387 10.180067 4.202866 20 6 0 2.658887 9.344529 4.365271 21 6 0 3.075402 7.577867 6.296566 22 6 0 2.296036 6.917885 7.364735 23 6 0 1.008630 5.522743 8.872117 24 6 0 1.323606 6.765059 9.351136 25 6 0 0.953260 7.318332 10.667579 26 6 0 0.296909 6.535665 11.627066 27 6 0 -0.052009 7.069593 12.857169 28 6 0 0.257809 8.404609 13.144256 29 6 0 0.916563 9.196168 12.197302 30 6 0 1.259811 8.651517 10.968929 31 6 0 -0.101518 8.963283 14.419597 32 1 0 4.187644 5.672911 0.398116 33 1 0 6.011255 8.818482 2.437648 34 1 0 0.834415 6.458629 4.722419 35 1 0 -0.485638 10.427593 4.555707 36 1 0 3.702663 8.371836 6.689588 37 1 0 0.444424 4.734133 9.347958 38 1 0 0.058498 5.498343 11.419168 39 1 0 -0.559456 6.460442 13.596515 40 1 0 1.154232 10.228906 12.426462 41 1 0 1.769469 9.255127 10.227579 42 1 0 5.325986 8.148557 4.820302 43 1 0 5.584694 6.391672 4.943921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944138 5.281366 0.000000 4 O 2.826289 4.926280 4.195811 0.000000 5 H 3.701071 5.052052 4.280250 0.977939 0.000000 6 N 7.612964 7.009781 3.892741 4.855219 4.167973 7 N 5.593324 5.935877 3.868876 2.772923 1.977160 8 N 5.646174 6.167169 2.860247 2.972004 2.558035 9 N 2.567008 5.627143 5.366939 4.194004 5.144413 10 N 9.353209 11.721550 12.331505 11.738813 12.701507 11 C 6.848697 6.463058 4.317270 4.051946 3.210960 12 C 6.916544 6.804219 2.896339 4.281138 3.816740 13 C 4.688310 6.136487 2.741181 2.421636 2.518685 14 C 3.349095 4.910748 2.960923 1.379208 1.911671 15 C 3.677579 3.695097 2.419888 2.480532 2.911975 16 C 3.537480 2.338462 3.597722 2.802928 3.116067 17 C 4.643933 1.341820 3.985701 4.126967 4.327991 18 C 5.576399 2.406879 3.566713 5.044964 5.287298 19 C 5.777132 3.573084 2.345620 4.841379 5.065566 20 C 5.095778 4.064033 1.349322 3.786294 4.021755 21 C 2.868061 4.865415 3.264368 2.399388 3.203693 22 C 1.743723 5.002515 4.686042 2.898316 3.849623 23 C 1.714044 5.961950 7.069057 4.493981 5.398890 24 C 2.543264 6.132766 6.680412 4.928474 5.885573 25 C 3.989072 7.155859 7.742136 6.384724 7.345211 26 C 4.700818 8.031204 9.076338 7.346831 8.293319 27 C 6.077122 9.116366 10.127365 8.681955 9.635333 28 C 6.764188 9.414171 10.021207 9.154209 10.116623 29 C 6.302408 8.691204 8.839367 8.413476 9.367196 30 C 4.985996 7.545828 7.619331 7.027913 7.980542 31 C 8.197738 10.675900 11.285605 10.585178 11.547820 32 H 7.361104 6.708713 5.274273 4.631725 3.697838 33 H 7.418476 7.315574 2.690395 4.966929 4.657327 34 H 2.936913 2.588793 4.475311 2.435111 2.754830 35 H 6.191788 2.679677 4.498746 6.012901 6.305331 36 H 3.745141 5.611293 3.076979 3.328998 4.065005 37 H 2.444191 6.548931 8.099288 5.260868 6.108048 38 H 4.422157 8.040096 9.404694 7.197919 8.111681 39 H 6.774813 9.878013 11.140693 9.474496 10.414991 40 H 7.130227 9.172703 8.990645 9.035317 9.972289 41 H 4.923368 7.130638 6.698735 6.582965 7.508876 42 H 5.270649 6.515587 2.260397 3.356443 3.554381 43 H 4.715417 6.956780 3.797987 2.586356 2.717185 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182208 6.613905 6.142415 0.000000 10 N 15.680063 14.229098 13.668398 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811441 15.412550 12 C 1.322241 2.198673 1.340958 7.190860 14.595499 13 C 3.609401 2.432178 1.454939 4.901295 12.349239 14 C 4.488287 2.864761 2.437917 3.775629 11.377434 15 C 4.915914 3.692457 3.264307 3.600564 10.978870 16 C 5.555922 4.181589 4.192952 4.008589 11.112783 17 C 6.123579 5.110315 5.112456 4.808309 11.351970 18 C 6.363794 5.765551 5.467880 5.079978 11.220459 19 C 5.578577 5.239571 4.671447 5.041910 11.450246 20 C 4.687439 4.162812 3.462854 4.531845 11.493584 21 C 5.775353 4.322379 3.753827 2.410076 9.955278 22 C 7.085222 5.388961 5.041860 1.300434 8.874886 23 C 9.194642 7.251493 7.177757 2.308170 7.766546 24 C 9.301667 7.561661 7.250200 1.377874 6.863500 25 C 10.628415 8.974016 8.577674 2.459862 5.388404 26 C 11.808488 10.036375 9.746033 3.743061 4.831445 27 C 13.042416 11.337989 10.981131 4.881145 3.508998 28 C 13.212802 11.681960 11.180695 5.072639 2.595990 29 C 12.180125 10.794368 10.188637 4.225129 3.509228 30 C 10.852367 9.419886 8.847157 2.838799 4.832690 31 C 14.573948 13.090499 12.553271 6.477055 1.158031 32 H 2.151783 2.100872 3.128987 8.564654 16.168214 33 H 2.153088 3.226285 2.128823 7.334007 14.511190 34 H 5.897464 4.200930 4.476128 4.096004 11.191082 35 H 7.402317 6.849409 6.548370 5.492553 10.938488 36 H 6.015917 4.868408 4.027420 2.570612 9.722522 37 H 10.054416 8.028792 8.069418 3.351693 7.732146 38 H 11.851306 9.951069 9.796655 4.099377 5.634644 39 H 13.955144 12.179128 11.887621 5.847069 3.488647 40 H 12.498598 11.270211 10.563955 4.858577 3.489128 41 H 10.072787 8.790685 8.116420 2.463736 5.650719 42 H 3.931998 3.305297 2.070177 4.945708 12.132634 43 H 4.146391 2.796510 2.086431 5.127202 12.455694 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058678 3.622934 1.516484 0.000000 15 C 4.630269 4.123153 2.682660 1.560876 0.000000 16 C 5.026595 5.057912 3.890907 2.586400 1.481532 17 C 5.719101 5.739091 4.980653 3.820043 2.454196 18 C 6.263838 5.854477 5.294670 4.365483 2.817868 19 C 5.707096 4.908022 4.480966 3.867349 2.423156 20 C 4.783808 3.852662 3.153200 2.665933 1.471836 21 C 5.472018 4.789843 2.596755 1.469788 1.577284 22 C 6.610822 6.175830 3.881169 2.616055 2.671883 23 C 8.507181 8.406355 6.082098 4.783937 4.869878 24 C 8.797548 8.378422 6.036684 4.829443 4.723295 25 C 10.196602 9.648369 7.316127 6.184787 5.964250 26 C 11.282986 10.873928 8.500887 7.331637 7.179968 27 C 12.574876 12.065487 9.705298 8.582907 8.358606 28 C 12.881704 12.164980 9.877326 8.846305 8.505868 29 C 11.953054 11.092796 8.887823 7.932519 7.518564 30 C 10.587885 9.788120 7.558192 6.561179 6.185705 31 C 14.280701 13.503694 11.239664 10.244338 9.867913 32 H 1.080353 3.137420 4.463949 4.874002 5.392693 33 H 3.152722 1.080370 2.872471 4.071826 4.445258 34 H 5.139001 5.499976 4.171092 2.766608 2.224232 35 H 7.326339 6.902014 6.326200 5.358615 3.800601 36 H 5.939910 4.879443 2.758616 2.181524 2.210483 37 H 9.280012 9.329202 7.023246 5.722635 5.843321 38 H 11.212581 10.991820 8.604027 7.386338 7.348725 39 H 13.428760 13.007768 10.623900 9.478285 9.296008 40 H 12.381865 11.370910 9.270723 8.414870 7.923462 41 H 9.910561 8.973227 6.840544 5.935003 5.484215 42 H 4.145062 2.665478 1.087030 2.177596 2.911979 43 H 3.901818 3.166321 1.093321 2.117277 3.552904 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453018 0.000000 19 C 2.758792 2.369141 1.346055 0.000000 20 C 2.442441 2.733733 2.358457 1.332722 0.000000 21 C 2.635685 3.734899 4.063546 3.637916 2.650373 22 C 3.088568 4.138855 4.660607 4.591116 3.875183 23 C 4.716140 5.576480 6.321696 6.624416 6.135231 24 C 4.820857 5.567730 6.005712 6.185703 5.770224 25 C 6.076389 6.648145 6.898144 7.102437 6.836207 26 C 7.140248 7.693675 8.057573 8.377743 8.136480 27 C 8.348541 8.798947 9.029622 9.349469 9.199816 28 C 8.633481 8.990420 8.995474 9.219160 9.149819 29 C 7.788370 8.125001 7.983242 8.086588 8.024862 30 C 6.478220 6.915163 6.869364 6.946627 6.785718 31 C 9.999497 10.284573 10.206313 10.434177 10.433343 32 H 5.545103 6.156730 6.827389 6.427659 5.617490 33 H 5.554124 6.156275 6.029458 4.912803 3.902670 34 H 1.082993 2.110134 3.400637 3.841535 3.432881 35 H 3.304129 2.190355 1.088584 2.162414 3.331266 36 H 3.477796 4.390883 4.382148 3.706128 2.727279 37 H 5.538442 6.342116 7.176890 7.585763 7.140502 38 H 7.184789 7.807793 8.355492 8.744931 8.444680 39 H 9.206427 9.654459 9.957233 10.338511 10.192721 40 H 8.290506 8.543043 8.221220 8.237688 8.247963 41 H 5.938812 6.356612 6.161588 6.096818 5.930068 42 H 4.315948 5.255401 5.274473 4.259524 2.958179 43 H 4.670291 5.864442 6.283183 5.523941 4.196969 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539860 1.475225 0.000000 26 C 6.100855 4.723353 3.020315 2.507306 1.401420 27 C 7.285641 5.975213 4.404355 3.778534 2.422136 28 C 7.450718 6.306155 5.207692 4.267529 2.792414 29 C 6.488311 5.517901 4.955743 3.765187 2.422327 30 C 5.126410 4.131520 3.774777 2.485970 1.400774 31 C 8.831525 7.726771 6.621501 5.705476 4.230373 32 H 6.297431 7.325429 9.051926 9.463195 10.891764 33 H 5.004958 6.456881 8.791504 8.601565 9.775763 34 H 2.958488 3.054355 4.257491 4.664572 6.008173 35 H 4.881858 5.286436 6.702372 6.299497 7.006634 36 H 1.085500 2.132697 4.487603 3.914777 4.949091 37 H 4.931517 3.482874 1.080120 2.213060 2.945912 38 H 6.298189 4.843563 2.718605 2.735292 2.162832 39 H 8.231045 6.870093 5.065384 4.654241 3.406311 40 H 6.949427 6.155295 5.899367 4.635142 3.406684 41 H 4.468951 3.733075 4.043123 2.677197 2.147318 42 H 2.751395 4.143585 6.477011 6.201740 7.348514 43 H 3.087597 4.117343 6.093121 6.141648 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400241 0.000000 29 C 2.790594 2.428143 1.399015 0.000000 30 C 2.416020 2.790844 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722569 32 H 11.915178 13.234552 13.615060 12.741040 11.366018 33 H 11.059403 12.181470 12.161615 11.015870 9.766619 34 H 6.925965 8.205680 8.662948 7.960826 6.633898 35 H 8.109476 8.965404 8.854850 7.866166 6.879714 36 H 6.272907 7.337060 7.316476 6.227101 4.935433 37 H 2.908885 4.244453 5.283853 5.315208 4.317210 38 H 1.084481 2.132812 3.385563 3.875007 3.404170 39 H 2.148896 1.084066 2.156907 3.408904 3.874888 40 H 3.874798 3.409074 2.155657 1.084226 2.150280 41 H 3.394476 3.874157 3.393450 2.147262 1.083373 42 H 8.615397 9.730274 9.748856 8.657981 7.388665 43 H 8.523252 9.739174 9.983643 9.070181 7.753208 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451917 4.168916 0.000000 34 H 10.059052 5.528208 6.130967 0.000000 35 H 9.979383 7.856979 7.020330 4.186050 0.000000 36 H 8.635660 6.863091 4.858815 3.969504 5.130444 37 H 6.626106 9.746418 9.768516 4.951928 7.499745 38 H 4.586282 11.770467 11.275032 6.809599 8.467626 39 H 2.674206 14.048235 13.162634 8.982899 9.873194 40 H 2.674191 13.215134 11.196266 8.583097 8.042228 41 H 4.599868 10.737698 8.880677 6.245119 6.215329 42 H 11.057488 5.194263 2.568157 4.799963 6.248119 43 H 11.346128 4.809647 3.514650 4.755912 7.299884 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.626147 2.241175 0.000000 39 H 8.338149 4.694482 2.459338 0.000000 40 H 6.546367 6.338260 4.959183 4.301984 0.000000 41 H 4.127326 4.792584 4.296595 4.958215 2.482307 42 H 2.485813 7.482487 8.849582 10.700939 8.921046 43 H 3.241982 6.968885 8.559539 10.612385 9.504829 41 42 43 41 H 0.000000 42 H 6.565970 0.000000 43 H 7.118452 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277766 0.0637783 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3973839237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000067 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1953 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2858 1855. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000129 -0.000001183 2 9 0.000000185 0.000001439 -0.000000063 3 9 0.000000398 0.000001460 0.000000988 4 8 0.000000171 0.000001555 -0.000000360 5 1 0.000000227 0.000001158 -0.000001299 6 7 0.000000386 0.000002543 0.000000201 7 7 0.000000279 0.000001929 -0.000000471 8 7 0.000000182 0.000001608 0.000000204 9 7 -0.000000130 -0.000000910 -0.000000028 10 7 -0.000000414 -0.000003845 0.000000448 11 6 0.000000432 0.000002694 -0.000000295 12 6 0.000000244 0.000001670 0.000000123 13 6 -0.000000131 0.000000998 -0.000000122 14 6 0.000000229 -0.000000303 -0.000000166 15 6 0.000000076 0.000001621 0.000000111 16 6 0.000000134 0.000000890 -0.000000040 17 6 0.000000316 0.000001511 0.000000335 18 6 0.000000375 0.000000636 0.000000810 19 6 0.000000353 0.000001997 0.000001121 20 6 -0.000000214 0.000000439 0.000000862 21 6 -0.000000125 0.000000157 -0.000000202 22 6 -0.000000057 -0.000000353 -0.000000012 23 6 -0.000000073 -0.000000652 -0.000001153 24 6 -0.000000150 -0.000000857 -0.000000406 25 6 -0.000000294 -0.000001529 -0.000000146 26 6 -0.000000205 -0.000001795 -0.000000730 27 6 -0.000000314 -0.000002296 -0.000000422 28 6 -0.000000382 -0.000002867 0.000000179 29 6 -0.000000381 -0.000002495 0.000000755 30 6 -0.000000315 -0.000002086 0.000000287 31 6 -0.000000583 -0.000002974 0.000000872 32 1 0.000000393 0.000002829 -0.000000794 33 1 0.000000298 0.000001965 0.000000770 34 1 0.000000050 0.000001000 -0.000000572 35 1 0.000000199 0.000001187 0.000000954 36 1 0.000000031 0.000000124 0.000000549 37 1 -0.000000237 -0.000001059 -0.000001344 38 1 -0.000000371 -0.000002018 -0.000001113 39 1 -0.000000498 -0.000002834 -0.000000626 40 1 -0.000000258 -0.000002418 0.000001178 41 1 -0.000000084 -0.000001486 0.000000632 42 1 0.000000067 0.000000862 0.000000464 43 1 0.000000284 0.000000631 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000113 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 38 DE= 3.64D-11 DEPred=-1.45D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00170 0.00241 0.00520 0.00818 Eigenvalues --- 0.01215 0.01474 0.01527 0.01701 0.01800 Eigenvalues --- 0.01809 0.01887 0.01951 0.02002 0.02079 Eigenvalues --- 0.02099 0.02144 0.02156 0.02169 0.02184 Eigenvalues --- 0.02191 0.02205 0.02216 0.02240 0.02357 Eigenvalues --- 0.02428 0.02493 0.02520 0.02552 0.02694 Eigenvalues --- 0.03198 0.03499 0.04423 0.04987 0.05780 Eigenvalues --- 0.05819 0.05933 0.06592 0.06700 0.07178 Eigenvalues --- 0.07990 0.08301 0.09162 0.10167 0.12324 Eigenvalues --- 0.12863 0.14637 0.15653 0.15702 0.15920 Eigenvalues --- 0.15988 0.15999 0.16006 0.16012 0.16091 Eigenvalues --- 0.16358 0.16933 0.17945 0.19746 0.21003 Eigenvalues --- 0.21959 0.22302 0.22691 0.22801 0.23594 Eigenvalues --- 0.23877 0.24137 0.24541 0.24607 0.24865 Eigenvalues --- 0.25041 0.25947 0.26006 0.26978 0.27893 Eigenvalues --- 0.29224 0.29863 0.30474 0.31308 0.32134 Eigenvalues --- 0.32791 0.33461 0.34225 0.34465 0.34966 Eigenvalues --- 0.35057 0.35153 0.35283 0.35336 0.35421 Eigenvalues --- 0.35431 0.35448 0.35590 0.35654 0.35913 Eigenvalues --- 0.36034 0.36061 0.36645 0.39960 0.41856 Eigenvalues --- 0.42335 0.42566 0.45726 0.45805 0.46552 Eigenvalues --- 0.46584 0.47623 0.48015 0.49207 0.49758 Eigenvalues --- 0.50556 0.50936 0.52026 0.52374 0.53692 Eigenvalues --- 0.55214 0.56837 0.57533 0.59048 0.61857 Eigenvalues --- 0.64515 0.67001 1.29402 Eigenvalue 1 is 9.17D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49373 0.48766 0.47358 0.46751 -0.06489 D25 D92 D83 D23 D76 1 -0.06391 0.06181 0.06049 -0.05989 -0.05919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.75298161D-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: 0.42577 0.57423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00000 0.00001 0.00001 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14167 A77 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D55 -2.48404 -0.00000 -0.00001 -0.00003 -0.00004 -2.48407 D56 0.52025 -0.00000 -0.00000 -0.00002 -0.00002 0.52023 D57 1.22969 -0.00000 -0.00001 -0.00004 -0.00005 1.22964 D58 -2.04920 -0.00000 -0.00001 -0.00003 -0.00004 -2.04924 D59 -0.20643 -0.00000 -0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55846 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00001 3.13397 D64 -0.20998 0.00000 -0.00000 -0.00001 -0.00001 -0.20999 D65 -0.02279 0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00001 -0.00001 -2.83369 D68 0.50815 -0.00000 -0.00001 -0.00001 -0.00002 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00001 -0.00001 0.50614 D70 -2.43520 -0.00000 -0.00000 -0.00001 -0.00002 -2.43522 D71 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27040 D72 2.65590 0.00000 0.00001 0.00001 0.00002 2.65592 D73 2.74659 0.00000 0.00001 0.00002 0.00002 2.74661 D74 -0.25213 -0.00000 0.00000 0.00001 0.00001 -0.25212 D75 -0.11290 -0.00000 -0.00000 -0.00003 -0.00003 -0.11293 D76 3.01545 -0.00000 -0.00000 -0.00003 -0.00003 3.01542 D77 1.20664 -0.00000 -0.00000 -0.00002 -0.00002 1.20662 D78 -1.94819 -0.00000 -0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73018 -0.00000 -0.00000 -0.00002 -0.00002 -2.73020 D80 0.39817 -0.00000 -0.00000 -0.00002 -0.00002 0.39815 D81 0.00819 0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00001 -3.13940 D83 -3.13232 -0.00000 -0.00001 -0.00000 -0.00001 -3.13233 D84 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D85 -3.05892 -0.00000 -0.00006 -0.00001 -0.00006 -3.05898 D86 0.08399 -0.00000 -0.00006 -0.00001 -0.00007 0.08392 D87 0.08893 -0.00000 -0.00006 -0.00001 -0.00007 0.08886 D88 -3.05134 -0.00000 -0.00006 -0.00001 -0.00007 -3.05142 D89 -3.13538 -0.00000 -0.00000 -0.00000 -0.00001 -3.13538 D90 0.01194 -0.00000 -0.00001 -0.00000 -0.00001 0.01193 D91 0.00491 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 0.00000 -0.00001 -0.00000 -0.00001 -3.13098 D93 3.13649 0.00000 0.00000 0.00000 0.00001 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00001 -0.00000 0.00000 3.13346 D100 -0.00540 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.862292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646293 5.301174 7.296616 2 9 0 -1.111844 7.921473 3.842685 3 9 0 3.888698 9.620255 3.883447 4 8 0 3.115049 5.624581 4.903689 5 1 0 3.257098 5.387645 3.965579 6 7 0 5.256367 7.457083 0.950234 7 7 0 4.349498 6.053171 2.457966 8 7 0 4.951253 7.088479 3.082107 9 7 0 2.054179 7.542687 8.479313 10 7 0 -0.390741 9.413250 15.446702 11 6 0 4.555723 6.320163 1.180937 12 6 0 5.483456 7.914692 2.169802 13 6 0 4.939468 7.173617 4.534505 14 6 0 3.539691 6.927053 5.063234 15 6 0 2.419473 8.005477 4.927339 16 6 0 1.063558 7.509405 4.595169 17 6 0 0.117159 8.360238 4.154965 18 6 0 0.345706 9.791558 4.256675 19 6 0 1.633355 10.180052 4.202792 20 6 0 2.658858 9.344527 4.365255 21 6 0 3.075373 7.577881 6.296565 22 6 0 2.296011 6.917897 7.364735 23 6 0 1.008603 5.522757 8.872115 24 6 0 1.323588 6.765069 9.351140 25 6 0 0.953257 7.318336 10.667590 26 6 0 0.296838 6.535693 11.627048 27 6 0 -0.052058 7.069614 12.857161 28 6 0 0.257851 8.404601 13.144286 29 6 0 0.916671 9.196137 12.197359 30 6 0 1.259895 8.651492 10.968976 31 6 0 -0.101451 8.963266 14.419638 32 1 0 4.187697 5.672902 0.398140 33 1 0 6.011206 8.818533 2.437667 34 1 0 0.834418 6.458606 4.722414 35 1 0 -0.485691 10.427544 4.555535 36 1 0 3.702623 8.371860 6.689588 37 1 0 0.444402 4.734144 9.347958 38 1 0 0.058351 5.498394 11.419120 39 1 0 -0.559558 6.460481 13.596485 40 1 0 1.154409 10.228851 12.426548 41 1 0 1.769605 9.255085 10.227647 42 1 0 5.325969 8.148581 4.820326 43 1 0 5.584693 6.391698 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944121 5.281377 0.000000 4 O 2.826294 4.926262 4.195812 0.000000 5 H 3.701078 5.052033 4.280263 0.977940 0.000000 6 N 7.612959 7.009710 3.892758 4.855214 4.167967 7 N 5.593331 5.935845 3.868905 2.772925 1.977159 8 N 5.646177 6.167131 2.860255 2.972003 2.558031 9 N 2.567007 5.627211 5.366911 4.194004 5.144416 10 N 9.353212 11.721714 12.331477 11.738812 12.701512 11 C 6.848698 6.463003 4.317301 4.051945 3.210958 12 C 6.916540 6.804157 2.896338 4.281133 3.816733 13 C 4.688316 6.136471 2.741174 2.421634 2.518678 14 C 3.349095 4.910742 2.960918 1.379206 1.911670 15 C 3.677573 3.695095 2.419884 2.480535 2.911983 16 C 3.537468 2.338462 3.597730 2.802920 3.116066 17 C 4.643932 1.341820 3.985709 4.126954 4.327978 18 C 5.576407 2.406877 3.566712 5.044956 5.287285 19 C 5.777142 3.573090 2.345619 4.841383 5.065567 20 C 5.095770 4.064032 1.349323 3.786293 4.021759 21 C 2.868060 4.865426 3.264342 2.399387 3.203694 22 C 1.743723 5.002546 4.686018 2.898317 3.849627 23 C 1.714043 5.961988 7.069035 4.493984 5.398897 24 C 2.543265 6.132836 6.680385 4.928475 5.885578 25 C 3.989073 7.155958 7.742108 6.384724 7.345216 26 C 4.700819 8.031256 9.076307 7.346836 8.293326 27 C 6.077123 9.116445 10.127333 8.681958 9.635339 28 C 6.764190 9.414311 10.021178 9.154209 10.116628 29 C 6.302410 8.691388 8.839342 8.413472 9.367199 30 C 4.985997 7.545999 7.619307 7.027909 7.980545 31 C 8.197742 10.676055 11.285577 10.585177 11.547825 32 H 7.361107 6.708659 5.274312 4.631726 3.697839 33 H 7.418468 7.315506 2.690367 4.966922 4.657319 34 H 2.936888 2.588790 4.475324 2.435105 2.754838 35 H 6.191814 2.679667 4.498744 6.012902 6.305323 36 H 3.745143 5.611309 3.076937 3.328997 4.065004 37 H 2.444190 6.548969 8.099268 5.260871 6.108054 38 H 4.422159 8.040089 9.404662 7.197928 8.111690 39 H 6.774815 9.878063 11.140659 9.474501 10.414999 40 H 7.130229 9.172928 8.990623 9.035310 9.972291 41 H 4.923369 7.130849 6.698715 6.582956 7.508877 42 H 5.270651 6.515581 2.260379 3.356441 3.554376 43 H 4.715432 6.956765 3.797977 2.586354 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613908 6.142408 0.000000 10 N 15.680051 14.229099 13.668382 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412552 12 C 1.322241 2.198673 1.340958 7.190846 14.595477 13 C 3.609401 2.432176 1.454939 4.901287 12.349216 14 C 4.488282 2.864765 2.437915 3.775626 11.377429 15 C 4.915900 3.692466 3.264304 3.600574 10.978894 16 C 5.555892 4.181586 4.192936 4.008617 11.112847 17 C 6.123516 5.110289 5.112422 4.808370 11.352098 18 C 6.363719 5.765522 5.467843 5.080056 11.220613 19 C 5.578522 5.239561 4.671424 5.041966 11.450347 20 C 4.687416 4.162817 3.462845 4.531858 11.493617 21 C 5.775342 4.322381 3.753822 2.410076 9.955277 22 C 7.085214 5.388966 5.041856 1.300434 8.874886 23 C 9.194635 7.251499 7.177755 2.308169 7.766550 24 C 9.301659 7.561666 7.250195 1.377874 6.863502 25 C 10.628406 8.974019 8.577666 2.459861 5.388405 26 C 11.808482 10.036381 9.746033 3.743063 4.831445 27 C 13.042408 11.337994 10.981127 4.881146 3.508997 28 C 13.212791 11.681962 11.180682 5.072639 2.595990 29 C 12.180111 10.794366 10.188616 4.225126 3.509229 30 C 10.852354 9.419884 8.847137 2.838795 4.832691 31 C 14.573937 13.090500 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153087 3.226285 2.128824 7.333984 14.511154 34 H 5.897451 4.200939 4.476123 4.096016 11.191126 35 H 7.402234 6.849379 6.548336 5.492666 10.938708 36 H 6.015906 4.868408 4.027414 2.570605 9.722508 37 H 10.054410 8.028798 8.069417 3.351693 7.732152 38 H 11.851303 9.951080 9.796665 4.099381 5.634643 39 H 13.955138 12.179136 11.887622 5.847071 3.488646 40 H 12.498582 11.270206 10.563926 4.858573 3.489129 41 H 10.072771 8.790680 8.116391 2.463729 5.650721 42 H 3.932000 3.305297 2.070177 4.945695 12.132602 43 H 4.146391 2.796497 2.086429 5.127195 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630268 4.123135 2.682664 1.560883 0.000000 16 C 5.026579 5.057881 3.890901 2.586398 1.481530 17 C 5.719056 5.739035 4.980641 3.820039 2.454194 18 C 6.263784 5.854411 5.294662 4.365485 2.817868 19 C 5.707065 4.907971 4.480967 3.867360 2.423164 20 C 4.783802 3.852635 3.153201 2.665937 1.471834 21 C 5.472014 4.789831 2.596755 1.469787 1.577284 22 C 6.610821 6.175819 3.881168 2.616053 2.671886 23 C 8.507182 8.406347 6.082097 4.783935 4.869879 24 C 8.797549 8.378410 6.036678 4.829440 4.723303 25 C 10.196602 9.648355 7.316116 6.184784 5.964263 26 C 11.282987 10.873921 8.500890 7.331638 7.179968 27 C 12.574877 12.065476 9.705295 8.582906 8.358611 28 C 12.881705 12.164960 9.877307 8.846300 8.505888 29 C 11.953054 11.092770 8.887791 7.932510 7.518596 30 C 10.587884 9.788095 7.558161 6.561170 6.185736 31 C 14.280703 13.503673 11.239642 10.244334 9.867936 32 H 1.080353 3.137420 4.463947 4.874004 5.392697 33 H 3.152722 1.080371 2.872473 4.071816 4.445230 34 H 5.139002 5.499961 4.171090 2.766606 2.224232 35 H 7.326278 6.901946 6.326202 5.358628 3.800608 36 H 5.939906 4.879430 2.758615 2.181523 2.210482 37 H 9.280014 9.329195 7.023245 5.722633 5.843321 38 H 11.212584 10.991822 8.604045 7.386344 7.348713 39 H 13.428761 13.007761 10.623904 9.478286 9.296007 40 H 12.381864 11.370876 9.270678 8.414858 7.923504 41 H 9.910560 8.973194 6.840498 5.934990 5.484261 42 H 4.145063 2.665481 1.087030 2.177596 2.911984 43 H 3.901810 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453016 0.000000 19 C 2.758802 2.369148 1.346057 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637938 2.650374 22 C 3.088579 4.138885 4.660649 4.591149 3.875187 23 C 4.716149 5.576512 6.321739 6.624447 6.135231 24 C 4.820883 5.567789 6.005786 6.185754 5.770234 25 C 6.076427 6.648226 6.898244 7.102504 6.836223 26 C 7.140258 7.693717 8.057632 8.377780 8.136481 27 C 8.348564 8.799009 9.029704 9.349521 9.199824 28 C 8.633536 8.990532 8.995610 9.219249 9.149846 29 C 7.788449 8.125150 7.983420 8.086707 8.024905 30 C 6.478297 6.915304 6.869532 6.946741 6.785759 31 C 9.999557 10.284695 10.206460 10.434273 10.433373 32 H 5.545093 6.156687 6.827336 6.427632 5.617490 33 H 5.554085 6.156211 6.029382 4.912736 3.902627 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390899 4.382179 3.706154 2.727278 37 H 5.538450 6.342147 7.176931 7.585793 7.140502 38 H 7.184769 7.807788 8.355504 8.744938 8.444666 39 H 9.206434 9.654498 9.957290 10.338547 10.192720 40 H 8.290606 8.543225 8.221439 8.237836 8.248021 41 H 5.938915 6.356792 6.161802 6.096967 5.930127 42 H 4.315947 5.255398 5.274475 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207696 4.267530 2.792416 29 C 6.488307 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831524 7.726772 6.621505 5.705477 4.230374 32 H 6.297431 7.325432 9.051931 9.463201 10.891771 33 H 5.004940 6.456864 8.791490 8.601546 9.775739 34 H 2.958481 3.054352 4.257485 4.664581 6.008193 35 H 4.881900 5.286501 6.702442 6.299607 7.006780 36 H 1.085501 2.132696 4.487600 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298195 4.843567 2.718603 2.735293 2.162832 39 H 8.231048 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733070 4.043126 2.677196 2.147317 42 H 2.751393 4.143579 6.477005 6.201729 7.348497 43 H 3.087603 4.117347 6.093126 6.141644 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915183 13.234559 13.615070 12.741051 11.366029 33 H 11.059389 12.181450 12.161584 11.015828 9.766580 34 H 6.925959 8.205686 8.662982 7.960883 6.633953 35 H 8.109572 8.965530 8.855044 7.866414 6.879946 36 H 6.272909 7.337059 7.316465 6.227079 4.935410 37 H 2.908884 4.244455 5.283859 5.315215 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393451 2.147263 1.083373 42 H 8.615395 9.730265 9.748830 8.657939 7.388625 43 H 8.523263 9.739174 9.983618 9.070134 7.753164 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059092 5.528215 6.130943 0.000000 35 H 9.979593 7.856915 7.020252 4.186049 0.000000 36 H 8.635647 6.863090 4.858796 3.969498 5.130496 37 H 6.626113 9.746424 9.768504 4.951923 7.499813 38 H 4.586283 11.770470 11.275030 6.809564 8.467662 39 H 2.674206 14.048240 13.162620 8.982890 9.873289 40 H 2.674191 13.215148 11.196214 8.583172 8.042528 41 H 4.599869 10.737711 8.880628 6.245196 6.215616 42 H 11.057458 5.194265 2.568161 4.799962 6.248134 43 H 11.346099 4.809637 3.514665 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626160 2.241166 0.000000 39 H 8.338153 4.694482 2.459338 0.000000 40 H 6.546337 6.338268 4.959182 4.301983 0.000000 41 H 4.127288 4.792591 4.296595 4.958214 2.482308 42 H 2.485809 7.482482 8.849597 10.700938 8.920989 43 H 3.241990 6.968889 8.559576 10.612399 9.504763 41 42 43 41 H 0.000000 42 H 6.565912 0.000000 43 H 7.118384 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963275291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000021 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1768 1306. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000076 -0.000001010 2 9 0.000000094 0.000001422 -0.000000066 3 9 0.000000180 0.000001185 0.000001032 4 8 0.000000043 0.000000562 -0.000000784 5 1 0.000000064 0.000001306 -0.000000843 6 7 0.000000339 0.000002447 0.000000067 7 7 0.000000192 0.000001960 -0.000000473 8 7 0.000000298 0.000001449 -0.000000233 9 7 -0.000000102 -0.000000575 0.000000019 10 7 -0.000000527 -0.000003638 0.000000720 11 6 0.000000453 0.000002561 -0.000000551 12 6 0.000000248 0.000002134 0.000000516 13 6 0.000000188 0.000000957 0.000000078 14 6 0.000000184 0.000001184 -0.000000203 15 6 -0.000000039 0.000000757 0.000000152 16 6 0.000000184 0.000001037 -0.000000174 17 6 0.000000430 0.000001336 0.000000188 18 6 0.000000041 0.000001312 0.000000760 19 6 0.000000204 0.000001122 0.000001175 20 6 0.000000503 0.000001146 0.000000872 21 6 0.000000073 0.000000224 0.000000253 22 6 -0.000000048 -0.000000271 -0.000000447 23 6 -0.000000277 -0.000000967 -0.000000878 24 6 -0.000000114 -0.000001066 -0.000000498 25 6 -0.000000223 -0.000001638 -0.000000217 26 6 -0.000000452 -0.000002126 -0.000000461 27 6 -0.000000420 -0.000002656 -0.000000385 28 6 -0.000000370 -0.000002579 0.000000310 29 6 -0.000000304 -0.000002282 0.000000657 30 6 -0.000000170 -0.000001646 0.000000454 31 6 -0.000000371 -0.000003410 0.000000206 32 1 0.000000348 0.000002809 -0.000000669 33 1 0.000000367 0.000001805 0.000000778 34 1 0.000000118 0.000001073 -0.000000609 35 1 0.000000264 0.000001108 0.000001129 36 1 0.000000017 0.000000033 0.000000366 37 1 -0.000000241 -0.000001029 -0.000001412 38 1 -0.000000362 -0.000001894 -0.000001048 39 1 -0.000000459 -0.000002888 -0.000000703 40 1 -0.000000279 -0.000002413 0.000001066 41 1 -0.000000194 -0.000001442 0.000000733 42 1 0.000000172 0.000000828 0.000000432 43 1 0.000000024 0.000000835 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 39 DE= -4.50D-11 DEPred=-6.86D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00136 0.00237 0.00516 0.00810 Eigenvalues --- 0.01057 0.01493 0.01516 0.01701 0.01801 Eigenvalues --- 0.01806 0.01878 0.01955 0.02007 0.02075 Eigenvalues --- 0.02098 0.02145 0.02151 0.02171 0.02184 Eigenvalues --- 0.02189 0.02205 0.02216 0.02240 0.02341 Eigenvalues --- 0.02440 0.02495 0.02519 0.02558 0.02693 Eigenvalues --- 0.03222 0.03454 0.04434 0.04983 0.05789 Eigenvalues --- 0.05828 0.05942 0.06601 0.06765 0.07200 Eigenvalues --- 0.07968 0.08284 0.09139 0.09803 0.12274 Eigenvalues --- 0.12891 0.14605 0.15707 0.15859 0.15946 Eigenvalues --- 0.15988 0.15999 0.16005 0.16013 0.16085 Eigenvalues --- 0.16340 0.16948 0.17979 0.19600 0.21001 Eigenvalues --- 0.22016 0.22325 0.22802 0.22853 0.23731 Eigenvalues --- 0.23890 0.24155 0.24530 0.24630 0.24844 Eigenvalues --- 0.25041 0.25912 0.26071 0.26513 0.27786 Eigenvalues --- 0.29028 0.29900 0.30396 0.31273 0.32613 Eigenvalues --- 0.32932 0.33408 0.34191 0.34494 0.34981 Eigenvalues --- 0.35041 0.35137 0.35292 0.35336 0.35430 Eigenvalues --- 0.35441 0.35451 0.35574 0.35661 0.35918 Eigenvalues --- 0.36039 0.36109 0.36818 0.40030 0.41986 Eigenvalues --- 0.42506 0.43528 0.45752 0.45968 0.46486 Eigenvalues --- 0.46622 0.47422 0.48057 0.48888 0.49859 Eigenvalues --- 0.50367 0.51141 0.52052 0.52327 0.53731 Eigenvalues --- 0.55182 0.56759 0.57410 0.58938 0.61819 Eigenvalues --- 0.64662 0.66485 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.07707893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93837 0.06163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.833976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646301 5.301169 7.296620 2 9 0 -1.111844 7.921479 3.842695 3 9 0 3.888699 9.620252 3.883442 4 8 0 3.115049 5.624579 4.903688 5 1 0 3.257092 5.387645 3.965577 6 7 0 5.256369 7.457083 0.950232 7 7 0 4.349488 6.053176 2.457961 8 7 0 4.951252 7.088478 3.082104 9 7 0 2.054180 7.542686 8.479313 10 7 0 -0.390752 9.413257 15.446694 11 6 0 4.555716 6.320168 1.180933 12 6 0 5.483461 7.914689 2.169801 13 6 0 4.939468 7.173614 4.534502 14 6 0 3.539692 6.927052 5.063233 15 6 0 2.419475 8.005476 4.927340 16 6 0 1.063558 7.509406 4.595171 17 6 0 0.117160 8.360242 4.154972 18 6 0 0.345709 9.791561 4.256688 19 6 0 1.633358 10.180052 4.202801 20 6 0 2.658861 9.344526 4.365258 21 6 0 3.075376 7.577879 6.296566 22 6 0 2.296014 6.917895 7.364736 23 6 0 1.008610 5.522752 8.872118 24 6 0 1.323591 6.765067 9.351141 25 6 0 0.953257 7.318335 10.667589 26 6 0 0.296843 6.535691 11.627050 27 6 0 -0.052056 7.069613 12.857161 28 6 0 0.257846 8.404603 13.144282 29 6 0 0.916661 9.196140 12.197353 30 6 0 1.259888 8.651494 10.968971 31 6 0 -0.101459 8.963270 14.419632 32 1 0 4.187685 5.672911 0.398135 33 1 0 6.011220 8.818524 2.437668 34 1 0 0.834418 6.458607 4.722412 35 1 0 -0.485686 10.427547 4.555555 36 1 0 3.702627 8.371857 6.689588 37 1 0 0.444411 4.734139 9.347961 38 1 0 0.058362 5.498390 11.419124 39 1 0 -0.559552 6.460479 13.596487 40 1 0 1.154393 10.228857 12.426538 41 1 0 1.769594 9.255088 10.227641 42 1 0 5.325971 8.148578 4.820324 43 1 0 5.584692 6.391695 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826294 4.926264 4.195812 0.000000 5 H 3.701077 5.052031 4.280261 0.977940 0.000000 6 N 7.612962 7.009718 3.892756 4.855217 4.167971 7 N 5.593331 5.935840 3.868896 2.772925 1.977161 8 N 5.646177 6.167133 2.860252 2.972004 2.558034 9 N 2.567007 5.627204 5.366914 4.194003 5.144415 10 N 9.353212 11.721697 12.331478 11.738811 12.701511 11 C 6.848699 6.463003 4.317293 4.051947 3.210960 12 C 6.916542 6.804167 2.896340 4.281135 3.816737 13 C 4.688314 6.136472 2.741174 2.421634 2.518681 14 C 3.349096 4.910742 2.960919 1.379207 1.911671 15 C 3.677575 3.695095 2.419885 2.480535 2.911981 16 C 3.537474 2.338462 3.597728 2.802921 3.116063 17 C 4.643937 1.341820 3.985707 4.126956 4.327976 18 C 5.576410 2.406877 3.566712 5.044957 5.287284 19 C 5.777143 3.573089 2.345619 4.841382 5.065565 20 C 5.095773 4.064032 1.349323 3.786294 4.021758 21 C 2.868061 4.865425 3.264345 2.399387 3.203693 22 C 1.743723 5.002545 4.686020 2.898317 3.849626 23 C 1.714043 5.961989 7.069038 4.493984 5.398895 24 C 2.543265 6.132830 6.680388 4.928475 5.885577 25 C 3.989073 7.155949 7.742111 6.384724 7.345215 26 C 4.700820 8.031251 9.076310 7.346836 8.293325 27 C 6.077124 9.116437 10.127336 8.681958 9.635338 28 C 6.764190 9.414297 10.021180 9.154208 10.116627 29 C 6.302410 8.691370 8.839343 8.413472 9.367198 30 C 4.985997 7.545983 7.619308 7.027908 7.980543 31 C 8.197741 10.676039 11.285578 10.585177 11.547823 32 H 7.361108 6.708656 5.274302 4.631727 3.697841 33 H 7.418471 7.315520 2.690377 4.966925 4.657323 34 H 2.936896 2.588790 4.475321 2.435105 2.754834 35 H 6.191814 2.679669 4.498744 6.012901 6.305321 36 H 3.745142 5.611308 3.076941 3.328997 4.065004 37 H 2.444190 6.548971 8.099271 5.260870 6.108053 38 H 4.422159 8.040089 9.404665 7.197928 8.111689 39 H 6.774815 9.878057 11.140662 9.474501 10.414998 40 H 7.130228 9.172906 8.990624 9.035310 9.972289 41 H 4.923369 7.130830 6.698716 6.582956 7.508875 42 H 5.270650 6.515581 2.260381 3.356441 3.554378 43 H 4.715429 6.956766 3.797978 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613906 6.142409 0.000000 10 N 15.680051 14.229097 13.668383 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190848 14.595479 13 C 3.609401 2.432177 1.454939 4.901288 12.349218 14 C 4.488283 2.864764 2.437915 3.775626 11.377428 15 C 4.915902 3.692460 3.264304 3.600573 10.978890 16 C 5.555896 4.181580 4.192936 4.008615 11.112840 17 C 6.123523 5.110284 5.112424 4.808364 11.352083 18 C 6.363727 5.765518 5.467846 5.080047 11.220594 19 C 5.578528 5.239555 4.671425 5.041958 11.450333 20 C 4.687418 4.162810 3.462845 4.531856 11.493611 21 C 5.775344 4.322379 3.753822 2.410076 9.955276 22 C 7.085216 5.388964 5.041857 1.300434 8.874886 23 C 9.194638 7.251498 7.177756 2.308169 7.766549 24 C 9.301661 7.561664 7.250196 1.377874 6.863502 25 C 10.628407 8.974018 8.577667 2.459861 5.388405 26 C 11.808484 10.036381 9.746034 3.743063 4.831445 27 C 13.042410 11.337993 10.981128 4.881146 3.508998 28 C 13.212792 11.681961 11.180683 5.072638 2.595990 29 C 12.180112 10.794364 10.188617 4.225126 3.509229 30 C 10.852355 9.419882 8.847138 2.838795 4.832690 31 C 14.573937 13.090498 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168222 33 H 2.153088 3.226285 2.128824 7.333989 14.511158 34 H 5.897453 4.200932 4.476122 4.096016 11.191122 35 H 7.402244 6.849375 6.548338 5.492651 10.938679 36 H 6.015907 4.868406 4.027414 2.570606 9.722509 37 H 10.054413 8.028798 8.069417 3.351693 7.732153 38 H 11.851306 9.951080 9.796665 4.099382 5.634643 39 H 13.955140 12.179135 11.887623 5.847071 3.488647 40 H 12.498582 11.270203 10.563928 4.858572 3.489128 41 H 10.072772 8.790678 8.116393 2.463729 5.650720 42 H 3.931999 3.305297 2.070177 4.945697 12.132604 43 H 4.146391 2.796501 2.086430 5.127197 12.455665 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622929 1.516484 0.000000 15 C 4.630265 4.123140 2.682663 1.560882 0.000000 16 C 5.026577 5.057887 3.890901 2.586398 1.481530 17 C 5.719055 5.739044 4.980642 3.820039 2.454194 18 C 6.263785 5.854422 5.294663 4.365485 2.817868 19 C 5.707063 4.907979 4.480967 3.867358 2.423162 20 C 4.783798 3.852640 3.153200 2.665936 1.471835 21 C 5.472014 4.789833 2.596755 1.469787 1.577284 22 C 6.610821 6.175822 3.881168 2.616053 2.671886 23 C 8.507183 8.406350 6.082097 4.783936 4.869880 24 C 8.797549 8.378413 6.036678 4.829441 4.723303 25 C 10.196602 9.648357 7.316117 6.184784 5.964261 26 C 11.282987 10.873923 8.500890 7.331638 7.179968 27 C 12.574877 12.065478 9.705296 8.582907 8.358610 28 C 12.881703 12.164963 9.877309 8.846300 8.505885 29 C 11.953052 11.092772 8.887793 7.932511 7.518591 30 C 10.587883 9.788098 7.558163 6.561170 6.185733 31 C 14.280701 13.503675 11.239644 10.244334 9.867932 32 H 1.080353 3.137420 4.463947 4.874003 5.392692 33 H 3.152722 1.080371 2.872472 4.071819 4.445239 34 H 5.138998 5.499964 4.171089 2.766605 2.224232 35 H 7.326279 6.901956 6.326201 5.358626 3.800606 36 H 5.939905 4.879432 2.758615 2.181523 2.210482 37 H 9.280015 9.329197 7.023245 5.722633 5.843323 38 H 11.212586 10.991824 8.604045 7.386345 7.348714 39 H 13.428762 13.007763 10.623905 9.478287 9.296006 40 H 12.381861 11.370879 9.270682 8.414858 7.923498 41 H 9.910557 8.973197 6.840501 5.934990 5.484255 42 H 4.145062 2.665480 1.087030 2.177596 2.911984 43 H 3.901812 3.166325 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088579 4.138883 4.660645 4.591145 3.875186 23 C 4.716151 5.576513 6.321737 6.624445 6.135232 24 C 4.820882 5.567785 6.005778 6.185748 5.770233 25 C 6.076424 6.648218 6.898233 7.102495 6.836221 26 C 7.140258 7.693712 8.057624 8.377774 8.136480 27 C 8.348562 8.799002 9.029693 9.349513 9.199822 28 C 8.633530 8.990520 8.995594 9.219237 9.149842 29 C 7.788441 8.125135 7.983400 8.086692 8.024899 30 C 6.478290 6.915290 6.869514 6.946728 6.785754 31 C 9.999550 10.284681 10.206442 10.434260 10.433368 32 H 5.545087 6.156683 6.827334 6.427627 5.617484 33 H 5.554094 6.156225 6.029399 4.912752 3.902639 34 H 1.082993 2.110134 3.400635 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477799 4.390898 4.382175 3.706150 2.727278 37 H 5.538453 6.342149 7.176930 7.585792 7.140504 38 H 7.184771 7.807788 8.355500 8.744935 8.444667 39 H 9.206434 9.654493 9.957281 10.338540 10.192718 40 H 8.290596 8.543207 8.221415 8.237818 8.248013 41 H 5.938906 6.356775 6.161780 6.096951 5.930121 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297429 7.325431 9.051931 9.463200 10.891769 33 H 5.004945 6.456868 8.791494 8.601550 9.775743 34 H 2.958483 3.054355 4.257491 4.664583 6.008193 35 H 4.881894 5.286493 6.702436 6.299594 7.006762 36 H 1.085501 2.132696 4.487601 3.914773 4.949084 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298195 4.843567 2.718604 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733070 4.043126 2.677196 2.147317 42 H 2.751393 4.143580 6.477006 6.201730 7.348499 43 H 3.087603 4.117346 6.093124 6.141645 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234557 13.615067 12.741048 11.366026 33 H 11.059393 12.181454 12.161588 11.015833 9.766586 34 H 6.925962 8.205687 8.662980 7.960879 6.633949 35 H 8.109558 8.965512 8.855019 7.866385 6.879920 36 H 6.272910 7.337059 7.316465 6.227080 4.935412 37 H 2.908884 4.244455 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615396 9.730266 9.748832 8.657942 7.388628 43 H 8.523264 9.739176 9.983621 9.070139 7.753168 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059089 5.528209 6.130950 0.000000 35 H 9.979566 7.856914 7.020269 4.186049 0.000000 36 H 8.635648 6.863088 4.858800 3.969500 5.130489 37 H 6.626113 9.746425 9.768507 4.951929 7.499809 38 H 4.586282 11.770471 11.275033 6.809569 8.467654 39 H 2.674206 14.048239 13.162624 8.982893 9.873274 40 H 2.674191 13.215143 11.196220 8.583166 8.042494 41 H 4.599868 10.737706 8.880634 6.245190 6.215585 42 H 11.057461 5.194264 2.568160 4.799962 6.248132 43 H 11.346102 4.809640 3.514660 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626160 2.241167 0.000000 39 H 8.338153 4.694482 2.459338 0.000000 40 H 6.546338 6.338268 4.959182 4.301983 0.000000 41 H 4.127291 4.792591 4.296595 4.958214 2.482308 42 H 2.485809 7.482481 8.849597 10.700939 8.920994 43 H 3.241990 6.968887 8.559575 10.612399 9.504769 41 42 43 41 H 0.000000 42 H 6.565916 0.000000 43 H 7.118390 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964303835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2261 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2042 652. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 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 -0.000000113 -0.000000116 -0.000001103 2 9 0.000000227 0.000001460 -0.000000080 3 9 0.000000197 0.000001264 0.000001041 4 8 0.000000048 0.000000832 -0.000000681 5 1 0.000000120 0.000001294 -0.000000977 6 7 0.000000315 0.000002492 0.000000140 7 7 0.000000304 0.000001931 -0.000000516 8 7 0.000000244 0.000001520 0.000000006 9 7 -0.000000134 -0.000000656 0.000000103 10 7 -0.000000486 -0.000003725 0.000000651 11 6 0.000000401 0.000002541 -0.000000502 12 6 0.000000258 0.000002025 0.000000343 13 6 0.000000143 0.000000943 -0.000000006 14 6 0.000000228 0.000000899 -0.000000163 15 6 0.000000081 0.000000844 0.000000088 16 6 0.000000210 0.000000993 -0.000000065 17 6 0.000000098 0.000001400 0.000000249 18 6 0.000000230 0.000001167 0.000000823 19 6 0.000000275 0.000001254 0.000001137 20 6 0.000000330 0.000001077 0.000000850 21 6 0.000000013 0.000000192 0.000000085 22 6 -0.000000030 -0.000000306 -0.000000371 23 6 -0.000000212 -0.000000804 -0.000000968 24 6 -0.000000143 -0.000001046 -0.000000426 25 6 -0.000000257 -0.000001637 -0.000000211 26 6 -0.000000341 -0.000002012 -0.000000572 27 6 -0.000000419 -0.000002684 -0.000000462 28 6 -0.000000380 -0.000002671 0.000000258 29 6 -0.000000241 -0.000002305 0.000000552 30 6 -0.000000228 -0.000001746 0.000000415 31 6 -0.000000474 -0.000003189 0.000000520 32 1 0.000000379 0.000002802 -0.000000709 33 1 0.000000330 0.000001862 0.000000780 34 1 0.000000089 0.000000986 -0.000000563 35 1 0.000000222 0.000001129 0.000001027 36 1 0.000000015 0.000000067 0.000000419 37 1 -0.000000242 -0.000001020 -0.000001387 38 1 -0.000000374 -0.000001920 -0.000001073 39 1 -0.000000488 -0.000002871 -0.000000661 40 1 -0.000000261 -0.000002400 0.000001123 41 1 -0.000000159 -0.000001471 0.000000732 42 1 0.000000144 0.000000828 0.000000452 43 1 0.000000082 0.000000777 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000039 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 40 DE= -1.50D-11 DEPred=-2.83D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00145 0.00240 0.00477 0.00828 Eigenvalues --- 0.01173 0.01484 0.01527 0.01707 0.01802 Eigenvalues --- 0.01823 0.01874 0.01958 0.02001 0.02074 Eigenvalues --- 0.02097 0.02145 0.02157 0.02179 0.02183 Eigenvalues --- 0.02188 0.02206 0.02215 0.02242 0.02357 Eigenvalues --- 0.02432 0.02494 0.02519 0.02567 0.02693 Eigenvalues --- 0.03203 0.03548 0.04414 0.05018 0.05814 Eigenvalues --- 0.05828 0.05957 0.06600 0.06675 0.07203 Eigenvalues --- 0.07915 0.08356 0.09171 0.10132 0.12196 Eigenvalues --- 0.12842 0.14734 0.15752 0.15790 0.15943 Eigenvalues --- 0.15989 0.15999 0.16006 0.16014 0.16091 Eigenvalues --- 0.16388 0.16988 0.17978 0.19933 0.20986 Eigenvalues --- 0.21983 0.22404 0.22750 0.22802 0.23602 Eigenvalues --- 0.23881 0.24170 0.24551 0.24670 0.24861 Eigenvalues --- 0.25049 0.25936 0.26174 0.26820 0.27865 Eigenvalues --- 0.29287 0.29833 0.30524 0.31317 0.32591 Eigenvalues --- 0.32892 0.33514 0.34210 0.34493 0.34979 Eigenvalues --- 0.35044 0.35151 0.35297 0.35347 0.35429 Eigenvalues --- 0.35435 0.35451 0.35589 0.35664 0.35917 Eigenvalues --- 0.36044 0.36089 0.36868 0.40089 0.41977 Eigenvalues --- 0.42501 0.42863 0.45751 0.45933 0.46505 Eigenvalues --- 0.46656 0.47581 0.48031 0.49103 0.49870 Eigenvalues --- 0.50554 0.50970 0.52040 0.52351 0.53769 Eigenvalues --- 0.55250 0.56805 0.57559 0.59093 0.62725 Eigenvalues --- 0.64996 0.66839 1.29663 Eigenvalue 1 is 8.27D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50401 0.50103 0.47977 0.47678 0.06293 D92 D90 D4 D99 D84 1 0.06225 0.05928 -0.05058 -0.04817 0.03966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.28903801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12174 0.87826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 -0.00000 -3.13098 D93 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.846816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646297 5.301171 7.296618 2 9 0 -1.111844 7.921475 3.842688 3 9 0 3.888698 9.620253 3.883444 4 8 0 3.115049 5.624580 4.903689 5 1 0 3.257095 5.387645 3.965579 6 7 0 5.256369 7.457083 0.950234 7 7 0 4.349493 6.053173 2.457964 8 7 0 4.951253 7.088478 3.082106 9 7 0 2.054179 7.542687 8.479313 10 7 0 -0.390745 9.413254 15.446698 11 6 0 4.555720 6.320166 1.180935 12 6 0 5.483459 7.914691 2.169802 13 6 0 4.939468 7.173616 4.534504 14 6 0 3.539691 6.927053 5.063233 15 6 0 2.419473 8.005477 4.927339 16 6 0 1.063558 7.509405 4.595169 17 6 0 0.117159 8.360240 4.154967 18 6 0 0.345707 9.791559 4.256681 19 6 0 1.633356 10.180052 4.202797 20 6 0 2.658859 9.344526 4.365256 21 6 0 3.075374 7.577880 6.296565 22 6 0 2.296011 6.917896 7.364735 23 6 0 1.008607 5.522754 8.872117 24 6 0 1.323589 6.765068 9.351141 25 6 0 0.953257 7.318336 10.667590 26 6 0 0.296840 6.535692 11.627049 27 6 0 -0.052057 7.069614 12.857161 28 6 0 0.257849 8.404602 13.144285 29 6 0 0.916667 9.196138 12.197357 30 6 0 1.259893 8.651493 10.968974 31 6 0 -0.101454 8.963268 14.419635 32 1 0 4.187692 5.672907 0.398137 33 1 0 6.011214 8.818529 2.437668 34 1 0 0.834418 6.458606 4.722410 35 1 0 -0.485689 10.427545 4.555546 36 1 0 3.702623 8.371859 6.689588 37 1 0 0.444407 4.734141 9.347960 38 1 0 0.058355 5.498392 11.419122 39 1 0 -0.559556 6.460480 13.596486 40 1 0 1.154403 10.228854 12.426544 41 1 0 1.769601 9.255086 10.227645 42 1 0 5.325970 8.148580 4.820325 43 1 0 5.584692 6.391697 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826294 4.926264 4.195812 0.000000 5 H 3.701077 5.052032 4.280262 0.977940 0.000000 6 N 7.612961 7.009714 3.892756 4.855216 4.167970 7 N 5.593331 5.935842 3.868900 2.772926 1.977161 8 N 5.646177 6.167132 2.860253 2.972004 2.558033 9 N 2.567007 5.627208 5.366913 4.194003 5.144415 10 N 9.353212 11.721709 12.331478 11.738811 12.701511 11 C 6.848699 6.463003 4.317296 4.051946 3.210960 12 C 6.916541 6.804162 2.896338 4.281134 3.816736 13 C 4.688315 6.136471 2.741174 2.421634 2.518680 14 C 3.349096 4.910742 2.960918 1.379207 1.911671 15 C 3.677574 3.695095 2.419885 2.480535 2.911982 16 C 3.537472 2.338462 3.597728 2.802921 3.116064 17 C 4.643935 1.341820 3.985707 4.126955 4.327977 18 C 5.576409 2.406877 3.566712 5.044957 5.287285 19 C 5.777142 3.573089 2.345619 4.841382 5.065567 20 C 5.095772 4.064032 1.349323 3.786293 4.021759 21 C 2.868060 4.865426 3.264344 2.399387 3.203694 22 C 1.743723 5.002546 4.686019 2.898316 3.849626 23 C 1.714043 5.961991 7.069037 4.493984 5.398896 24 C 2.543265 6.132835 6.680388 4.928475 5.885577 25 C 3.989073 7.155956 7.742110 6.384724 7.345215 26 C 4.700820 8.031255 9.076309 7.346836 8.293325 27 C 6.077124 9.116444 10.127335 8.681958 9.635338 28 C 6.764190 9.414307 10.021180 9.154208 10.116627 29 C 6.302410 8.691382 8.839343 8.413471 9.367198 30 C 4.985997 7.545994 7.619308 7.027908 7.980543 31 C 8.197741 10.676050 11.285578 10.585176 11.547824 32 H 7.361108 6.708656 5.274306 4.631727 3.697840 33 H 7.418470 7.315513 2.690372 4.966924 4.657322 34 H 2.936894 2.588790 4.475322 2.435105 2.754835 35 H 6.191813 2.679668 4.498744 6.012902 6.305322 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444190 6.548973 8.099270 5.260870 6.108053 38 H 4.422159 8.040090 9.404664 7.197928 8.111690 39 H 6.774815 9.878062 11.140661 9.474501 10.414998 40 H 7.130228 9.172920 8.990624 9.035309 9.972289 41 H 4.923369 7.130842 6.698717 6.582956 7.508875 42 H 5.270651 6.515581 2.260380 3.356441 3.554378 43 H 4.715430 6.956765 3.797977 2.586354 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142408 0.000000 10 N 15.680051 14.229098 13.668382 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190847 14.595477 13 C 3.609401 2.432176 1.454939 4.901288 12.349216 14 C 4.488282 2.864765 2.437915 3.775626 11.377428 15 C 4.915901 3.692463 3.264304 3.600574 10.978893 16 C 5.555893 4.181582 4.192936 4.008617 11.112846 17 C 6.123519 5.110287 5.112423 4.808368 11.352093 18 C 6.363724 5.765520 5.467845 5.080051 11.220604 19 C 5.578526 5.239558 4.671425 5.041961 11.450340 20 C 4.687417 4.162813 3.462845 4.531857 11.493614 21 C 5.775343 4.322381 3.753822 2.410076 9.955276 22 C 7.085215 5.388965 5.041857 1.300434 8.874886 23 C 9.194637 7.251499 7.177756 2.308169 7.766549 24 C 9.301660 7.561665 7.250195 1.377874 6.863502 25 C 10.628407 8.974019 8.577667 2.459861 5.388405 26 C 11.808483 10.036381 9.746034 3.743063 4.831445 27 C 13.042409 11.337994 10.981128 4.881146 3.508998 28 C 13.212792 11.681961 11.180682 5.072638 2.595990 29 C 12.180111 10.794364 10.188617 4.225126 3.509229 30 C 10.852354 9.419883 8.847138 2.838795 4.832691 31 C 14.573937 13.090499 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168224 33 H 2.153088 3.226285 2.128824 7.333987 14.511156 34 H 5.897450 4.200934 4.476122 4.096018 11.191127 35 H 7.402239 6.849377 6.548338 5.492657 10.938693 36 H 6.015906 4.868407 4.027414 2.570605 9.722508 37 H 10.054412 8.028798 8.069417 3.351693 7.732153 38 H 11.851305 9.951081 9.796666 4.099382 5.634643 39 H 13.955139 12.179136 11.887623 5.847071 3.488646 40 H 12.498581 11.270204 10.563927 4.858572 3.489129 41 H 10.072771 8.790679 8.116392 2.463729 5.650720 42 H 3.931999 3.305297 2.070177 4.945696 12.132602 43 H 4.146392 2.796500 2.086430 5.127195 12.455662 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630266 4.123137 2.682664 1.560882 0.000000 16 C 5.026577 5.057884 3.890901 2.586398 1.481530 17 C 5.719055 5.739039 4.980641 3.820039 2.454194 18 C 6.263785 5.854417 5.294663 4.365485 2.817868 19 C 5.707064 4.907976 4.480967 3.867359 2.423163 20 C 4.783800 3.852637 3.153201 2.665936 1.471834 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610821 6.175820 3.881168 2.616053 2.671886 23 C 8.507183 8.406348 6.082097 4.783935 4.869880 24 C 8.797549 8.378411 6.036678 4.829441 4.723304 25 C 10.196602 9.648356 7.316116 6.184784 5.964263 26 C 11.282987 10.873922 8.500890 7.331638 7.179969 27 C 12.574877 12.065477 9.705295 8.582907 8.358611 28 C 12.881704 12.164961 9.877307 8.846300 8.505887 29 C 11.953053 11.092770 8.887791 7.932510 7.518594 30 C 10.587883 9.788096 7.558161 6.561170 6.185735 31 C 14.280702 13.503673 11.239642 10.244333 9.867934 32 H 1.080353 3.137420 4.463947 4.874003 5.392694 33 H 3.152722 1.080371 2.872472 4.071817 4.445235 34 H 5.138998 5.499961 4.171089 2.766606 2.224232 35 H 7.326279 6.901952 6.326201 5.358626 3.800607 36 H 5.939905 4.879431 2.758615 2.181523 2.210482 37 H 9.280015 9.329196 7.023245 5.722633 5.843322 38 H 11.212585 10.991823 8.604045 7.386345 7.348714 39 H 13.428762 13.007762 10.623904 9.478287 9.296007 40 H 12.381863 11.370877 9.270679 8.414858 7.923502 41 H 9.910558 8.973195 6.840499 5.934989 5.484259 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901812 3.166326 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063568 3.637936 2.650373 22 C 3.088580 4.138885 4.660647 4.591146 3.875186 23 C 4.716152 5.576514 6.321739 6.624446 6.135232 24 C 4.820884 5.567788 6.005782 6.185751 5.770234 25 C 6.076427 6.648224 6.898239 7.102499 6.836222 26 C 7.140260 7.693716 8.057629 8.377777 8.136481 27 C 8.348565 8.799007 9.029699 9.349516 9.199823 28 C 8.633535 8.990528 8.995603 9.219243 9.149844 29 C 7.788447 8.125145 7.983411 8.086700 8.024902 30 C 6.478295 6.915299 6.869524 6.946734 6.785757 31 C 9.999556 10.284690 10.206452 10.434266 10.433371 32 H 5.545089 6.156684 6.827335 6.427630 5.617486 33 H 5.554090 6.156218 6.029392 4.912745 3.902634 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382176 3.706151 2.727277 37 H 5.538453 6.342150 7.176931 7.585792 7.140504 38 H 7.184772 7.807790 8.355502 8.744936 8.444666 39 H 9.206436 9.654497 9.957286 10.338543 10.192719 40 H 8.290603 8.543218 8.221428 8.237827 8.248017 41 H 5.938913 6.356786 6.161792 6.096959 5.930125 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297430 7.325431 9.051931 9.463201 10.891770 33 H 5.004943 6.456866 8.791492 8.601548 9.775741 34 H 2.958483 3.054355 4.257491 4.664585 6.008196 35 H 4.881896 5.286496 6.702439 6.299600 7.006770 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298195 4.843567 2.718603 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949419 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733070 4.043126 2.677196 2.147317 42 H 2.751393 4.143580 6.477006 6.201729 7.348498 43 H 3.087603 4.117346 6.093124 6.141644 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915183 13.234558 13.615068 12.741049 11.366027 33 H 11.059391 12.181452 12.161586 11.015830 9.766583 34 H 6.925963 8.205690 8.662985 7.960884 6.633954 35 H 8.109564 8.965521 8.855032 7.866400 6.879933 36 H 6.272910 7.337059 7.316464 6.227079 4.935411 37 H 2.908884 4.244455 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615396 9.730266 9.748830 8.657940 7.388626 43 H 8.523263 9.739174 9.983618 9.070135 7.753164 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059094 5.528210 6.130946 0.000000 35 H 9.979580 7.856915 7.020262 4.186049 0.000000 36 H 8.635647 6.863089 4.858798 3.969500 5.130491 37 H 6.626113 9.746425 9.768505 4.951929 7.499811 38 H 4.586282 11.770471 11.275032 6.809569 8.467657 39 H 2.674206 14.048240 13.162622 8.982895 9.873280 40 H 2.674191 13.215145 11.196217 8.583172 8.042512 41 H 4.599868 10.737709 8.880630 6.245196 6.215601 42 H 11.057459 5.194264 2.568160 4.799962 6.248133 43 H 11.346099 4.809639 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626160 2.241166 0.000000 39 H 8.338153 4.694482 2.459338 0.000000 40 H 6.546337 6.338268 4.959182 4.301983 0.000000 41 H 4.127289 4.792591 4.296595 4.958214 2.482308 42 H 2.485810 7.482482 8.849598 10.700939 8.920991 43 H 3.241990 6.968887 8.559575 10.612398 9.504764 41 42 43 41 H 0.000000 42 H 6.565913 0.000000 43 H 7.118385 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963294767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000164 -0.000001087 2 9 0.000000231 0.000001478 -0.000000057 3 9 0.000000167 0.000001249 0.000001018 4 8 0.000000067 0.000000791 -0.000000732 5 1 0.000000092 0.000001309 -0.000000946 6 7 0.000000388 0.000002498 0.000000068 7 7 0.000000199 0.000002036 -0.000000510 8 7 0.000000216 0.000001473 -0.000000033 9 7 -0.000000189 -0.000000642 0.000000111 10 7 -0.000000510 -0.000003698 0.000000599 11 6 0.000000338 0.000002534 -0.000000436 12 6 0.000000342 0.000001968 0.000000399 13 6 0.000000167 0.000000936 -0.000000001 14 6 0.000000220 0.000000959 -0.000000189 15 6 0.000000115 0.000000778 0.000000112 16 6 0.000000217 0.000001030 -0.000000094 17 6 0.000000073 0.000001330 0.000000222 18 6 0.000000216 0.000001237 0.000000864 19 6 0.000000286 0.000001212 0.000001138 20 6 0.000000364 0.000001123 0.000000821 21 6 0.000000014 0.000000208 0.000000067 22 6 -0.000000017 -0.000000291 -0.000000366 23 6 -0.000000184 -0.000000788 -0.000000948 24 6 -0.000000158 -0.000001044 -0.000000402 25 6 -0.000000254 -0.000001640 -0.000000196 26 6 -0.000000266 -0.000002013 -0.000000637 27 6 -0.000000439 -0.000002855 -0.000000480 28 6 -0.000000357 -0.000002702 0.000000147 29 6 -0.000000196 -0.000002185 0.000000412 30 6 -0.000000254 -0.000001809 0.000000377 31 6 -0.000000529 -0.000003126 0.000000796 32 1 0.000000354 0.000002820 -0.000000713 33 1 0.000000364 0.000001850 0.000000786 34 1 0.000000091 0.000000987 -0.000000573 35 1 0.000000233 0.000001119 0.000001072 36 1 0.000000019 0.000000061 0.000000425 37 1 -0.000000232 -0.000001017 -0.000001393 38 1 -0.000000346 -0.000001906 -0.000001042 39 1 -0.000000480 -0.000002874 -0.000000624 40 1 -0.000000297 -0.000002375 0.000001133 41 1 -0.000000187 -0.000001462 0.000000744 42 1 0.000000144 0.000000817 0.000000452 43 1 0.000000078 0.000000786 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000057 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 41 DE= -1.82D-11 DEPred=-3.85D-12 R= 4.73D+00 Trust test= 4.73D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00016 0.00143 0.00236 0.00589 0.00791 Eigenvalues --- 0.01103 0.01481 0.01512 0.01694 0.01739 Eigenvalues --- 0.01807 0.01879 0.01961 0.02000 0.02076 Eigenvalues --- 0.02098 0.02143 0.02152 0.02160 0.02185 Eigenvalues --- 0.02196 0.02206 0.02215 0.02244 0.02354 Eigenvalues --- 0.02444 0.02482 0.02516 0.02557 0.02682 Eigenvalues --- 0.03229 0.03517 0.04414 0.04950 0.05757 Eigenvalues --- 0.05802 0.05923 0.06616 0.06739 0.07204 Eigenvalues --- 0.07341 0.08365 0.09090 0.09663 0.12068 Eigenvalues --- 0.12877 0.14479 0.15689 0.15856 0.15952 Eigenvalues --- 0.15972 0.15999 0.16006 0.16018 0.16062 Eigenvalues --- 0.16318 0.16845 0.18027 0.19468 0.21024 Eigenvalues --- 0.22006 0.22331 0.22799 0.22852 0.23690 Eigenvalues --- 0.23882 0.24057 0.24548 0.24599 0.24828 Eigenvalues --- 0.25024 0.25823 0.26129 0.26639 0.27651 Eigenvalues --- 0.28625 0.29850 0.30433 0.31274 0.32617 Eigenvalues --- 0.32934 0.33466 0.34186 0.34502 0.34983 Eigenvalues --- 0.35040 0.35121 0.35284 0.35344 0.35431 Eigenvalues --- 0.35449 0.35462 0.35571 0.35662 0.35915 Eigenvalues --- 0.36044 0.36096 0.36980 0.40042 0.41980 Eigenvalues --- 0.42506 0.43187 0.45454 0.45775 0.46431 Eigenvalues --- 0.46561 0.47206 0.48033 0.48780 0.49697 Eigenvalues --- 0.50398 0.51061 0.52024 0.52270 0.53758 Eigenvalues --- 0.55080 0.56711 0.56986 0.58841 0.62287 Eigenvalues --- 0.64815 0.66318 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.93774350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44357 0.55643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.503063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646302 5.301169 7.296620 2 9 0 -1.111843 7.921475 3.842694 3 9 0 3.888701 9.620252 3.883447 4 8 0 3.115051 5.624579 4.903690 5 1 0 3.257092 5.387645 3.965578 6 7 0 5.256364 7.457086 0.950232 7 7 0 4.349485 6.053178 2.457961 8 7 0 4.951251 7.088479 3.082104 9 7 0 2.054183 7.542686 8.479314 10 7 0 -0.390756 9.413257 15.446694 11 6 0 4.555710 6.320172 1.180932 12 6 0 5.483459 7.914690 2.169800 13 6 0 4.939470 7.173613 4.534502 14 6 0 3.539694 6.927051 5.063234 15 6 0 2.419476 8.005476 4.927341 16 6 0 1.063560 7.509404 4.595174 17 6 0 0.117161 8.360239 4.154972 18 6 0 0.345710 9.791558 4.256683 19 6 0 1.633359 10.180051 4.202799 20 6 0 2.658862 9.344525 4.365259 21 6 0 3.075378 7.577878 6.296567 22 6 0 2.296016 6.917894 7.364737 23 6 0 1.008611 5.522753 8.872118 24 6 0 1.323593 6.765067 9.351142 25 6 0 0.953259 7.318335 10.667590 26 6 0 0.296841 6.535691 11.627049 27 6 0 -0.052058 7.069614 12.857160 28 6 0 0.257845 8.404603 13.144282 29 6 0 0.916663 9.196140 12.197354 30 6 0 1.259891 8.651494 10.968973 31 6 0 -0.101461 8.963271 14.419632 32 1 0 4.187677 5.672916 0.398134 33 1 0 6.011218 8.818525 2.437667 34 1 0 0.834419 6.458605 4.722417 35 1 0 -0.485686 10.427545 4.555545 36 1 0 3.702628 8.371857 6.689588 37 1 0 0.444411 4.734140 9.347961 38 1 0 0.058359 5.498391 11.419123 39 1 0 -0.559557 6.460481 13.596485 40 1 0 1.154396 10.228856 12.426541 41 1 0 1.769599 9.255087 10.227643 42 1 0 5.325973 8.148577 4.820324 43 1 0 5.584694 6.391693 4.943939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826293 4.926263 4.195811 0.000000 5 H 3.701076 5.052028 4.280261 0.977940 0.000000 6 N 7.612961 7.009711 3.892755 4.855217 4.167972 7 N 5.593330 5.935834 3.868896 2.772926 1.977161 8 N 5.646177 6.167130 2.860252 2.972004 2.558034 9 N 2.567007 5.627205 5.366911 4.194003 5.144414 10 N 9.353212 11.721697 12.331475 11.738811 12.701510 11 C 6.848698 6.462995 4.317293 4.051947 3.210961 12 C 6.916542 6.804162 2.896339 4.281135 3.816738 13 C 4.688315 6.136471 2.741173 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911980 16 C 3.537471 2.338462 3.597729 2.802921 3.116061 17 C 4.643935 1.341820 3.985708 4.126955 4.327974 18 C 5.576410 2.406877 3.566712 5.044957 5.287282 19 C 5.777143 3.573090 2.345619 4.841383 5.065564 20 C 5.095771 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743723 5.002545 4.686018 2.898316 3.849625 23 C 1.714043 5.961988 7.069035 4.493983 5.398894 24 C 2.543265 6.132831 6.680385 4.928475 5.885576 25 C 3.989073 7.155950 7.742108 6.384724 7.345214 26 C 4.700819 8.031249 9.076306 7.346835 8.293324 27 C 6.077123 9.116435 10.127332 8.681958 9.635337 28 C 6.764190 9.414297 10.021177 9.154208 10.116626 29 C 6.302410 8.691372 8.839340 8.413471 9.367197 30 C 4.985997 7.545985 7.619305 7.027908 7.980543 31 C 8.197741 10.676039 11.285575 10.585177 11.547823 32 H 7.361107 6.708646 5.274301 4.631727 3.697841 33 H 7.418471 7.315518 2.690377 4.966925 4.657323 34 H 2.936892 2.588790 4.475323 2.435106 2.754834 35 H 6.191817 2.679667 4.498744 6.012903 6.305319 36 H 3.745142 5.611308 3.076937 3.328997 4.065004 37 H 2.444190 6.548969 8.099268 5.260870 6.108052 38 H 4.422159 8.040085 9.404662 7.197927 8.111688 39 H 6.774815 9.878054 11.140658 9.474501 10.414997 40 H 7.130228 9.172909 8.990621 9.035310 9.972289 41 H 4.923369 7.130834 6.698714 6.582956 7.508875 42 H 5.270650 6.515582 2.260380 3.356441 3.554378 43 H 4.715430 6.956765 3.797977 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680050 14.229097 13.668384 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412549 12 C 1.322241 2.198673 1.340958 7.190847 14.595479 13 C 3.609401 2.432177 1.454939 4.901289 12.349220 14 C 4.488283 2.864763 2.437915 3.775626 11.377429 15 C 4.915899 3.692458 3.264302 3.600573 10.978890 16 C 5.555893 4.181576 4.192935 4.008614 11.112839 17 C 6.123516 5.110279 5.112421 4.808366 11.352084 18 C 6.363718 5.765511 5.467841 5.080051 11.220598 19 C 5.578521 5.239550 4.671422 5.041961 11.450336 20 C 4.687414 4.162807 3.462843 4.531855 11.493611 21 C 5.775343 4.322378 3.753822 2.410076 9.955276 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251497 7.177756 2.308169 7.766549 24 C 9.301660 7.561664 7.250196 1.377874 6.863502 25 C 10.628406 8.974017 8.577667 2.459861 5.388405 26 C 11.808482 10.036380 9.746034 3.743063 4.831445 27 C 13.042409 11.337992 10.981128 4.881146 3.508998 28 C 13.212791 11.681960 11.180683 5.072638 2.595990 29 C 12.180110 10.794363 10.188618 4.225126 3.509229 30 C 10.852354 9.419882 8.847138 2.838795 4.832691 31 C 14.573937 13.090498 12.553258 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511160 34 H 5.897452 4.200932 4.476123 4.096013 11.191118 35 H 7.402233 6.849368 6.548334 5.492660 10.938689 36 H 6.015905 4.868406 4.027414 2.570606 9.722510 37 H 10.054412 8.028797 8.069417 3.351693 7.732152 38 H 11.851305 9.951079 9.796665 4.099381 5.634644 39 H 13.955138 12.179135 11.887624 5.847071 3.488647 40 H 12.498581 11.270203 10.563928 4.858573 3.489129 41 H 10.072770 8.790677 8.116393 2.463729 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132606 43 H 4.146392 2.796502 2.086430 5.127199 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682664 1.560882 0.000000 16 C 5.026573 5.057885 3.890901 2.586398 1.481530 17 C 5.719048 5.739039 4.980641 3.820039 2.454193 18 C 6.263775 5.854416 5.294662 4.365485 2.817868 19 C 5.707056 4.907974 4.480967 3.867359 2.423163 20 C 4.783794 3.852637 3.153200 2.665936 1.471834 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671886 23 C 8.507182 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378412 6.036679 4.829440 4.723302 25 C 10.196600 9.648356 7.316118 6.184784 5.964261 26 C 11.282986 10.873923 8.500892 7.331638 7.179967 27 C 12.574875 12.065478 9.705297 8.582907 8.358609 28 C 12.881702 12.164963 9.877310 8.846300 8.505884 29 C 11.953051 11.092772 8.887795 7.932511 7.518591 30 C 10.587881 9.788097 7.558164 6.561170 6.185733 31 C 14.280700 13.503675 11.239646 10.244334 9.867932 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080371 2.872472 4.071819 4.445238 34 H 5.138997 5.499964 4.171090 2.766606 2.224232 35 H 7.326268 6.901950 6.326202 5.358628 3.800608 36 H 5.939904 4.879431 2.758616 2.181522 2.210482 37 H 9.280013 9.329197 7.023245 5.722633 5.843321 38 H 11.212584 10.991823 8.604046 7.386344 7.348712 39 H 13.428760 13.007763 10.623906 9.478287 9.296005 40 H 12.381860 11.370878 9.270683 8.414859 7.923499 41 H 9.910556 8.973196 6.840502 5.934990 5.484256 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637937 2.650373 22 C 3.088578 4.138884 4.660648 4.591148 3.875186 23 C 4.716149 5.576512 6.321739 6.624446 6.135231 24 C 4.820880 5.567785 6.005782 6.185750 5.770232 25 C 6.076422 6.648219 6.898237 7.102498 6.836220 26 C 7.140255 7.693711 8.057627 8.377775 8.136478 27 C 8.348559 8.799001 9.029695 9.349514 9.199820 28 C 8.633529 8.990521 8.995598 9.219239 9.149841 29 C 7.788441 8.125137 7.983406 8.086696 8.024899 30 C 6.478289 6.915293 6.869520 6.946731 6.785754 31 C 9.999549 10.284682 10.206446 10.434262 10.433367 32 H 5.545083 6.156674 6.827323 6.427619 5.617479 33 H 5.554094 6.156222 6.029395 4.912748 3.902637 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382177 3.706152 2.727277 37 H 5.538450 6.342147 7.176931 7.585792 7.140502 38 H 7.184767 7.807786 8.355501 8.744935 8.444664 39 H 9.206430 9.654491 9.957283 10.338541 10.192717 40 H 8.290596 8.543210 8.221422 8.237822 8.248013 41 H 5.938907 6.356779 6.161788 6.096956 5.930121 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831524 7.726772 6.621505 5.705477 4.230374 32 H 6.297428 7.325429 9.051929 9.463198 10.891767 33 H 5.004944 6.456868 8.791494 8.601550 9.775743 34 H 2.958482 3.054352 4.257486 4.664579 6.008189 35 H 4.881899 5.286500 6.702441 6.299602 7.006771 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298194 4.843567 2.718603 2.735293 2.162832 39 H 8.231048 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733070 4.043126 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201730 7.348500 43 H 3.087604 4.117347 6.093126 6.141647 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915180 13.234555 13.615065 12.741046 11.366024 33 H 11.059393 12.181455 12.161589 11.015833 9.766585 34 H 6.925956 8.205681 8.662976 7.960876 6.633946 35 H 8.109565 8.965520 8.855029 7.866396 6.879932 36 H 6.272910 7.337060 7.316466 6.227081 4.935412 37 H 2.908884 4.244455 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615397 9.730268 9.748834 8.657943 7.388629 43 H 8.523266 9.739179 9.983624 9.070141 7.753170 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059085 5.528207 6.130951 0.000000 35 H 9.979576 7.856901 7.020265 4.186049 0.000000 36 H 8.635649 6.863086 4.858800 3.969499 5.130494 37 H 6.626113 9.746423 9.768506 4.951923 7.499813 38 H 4.586283 11.770468 11.275033 6.809563 8.467659 39 H 2.674206 14.048237 13.162624 8.982887 9.873280 40 H 2.674191 13.215141 11.196220 8.583163 8.042507 41 H 4.599869 10.737705 8.880633 6.245189 6.215599 42 H 11.057463 5.194264 2.568160 4.799963 6.248135 43 H 11.346106 4.809640 3.514660 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626160 2.241166 0.000000 39 H 8.338154 4.694482 2.459338 0.000000 40 H 6.546339 6.338268 4.959182 4.301983 0.000000 41 H 4.127291 4.792591 4.296595 4.958214 2.482308 42 H 2.485810 7.482482 8.849598 10.700941 8.920995 43 H 3.241992 6.968888 8.559577 10.612403 9.504771 41 42 43 41 H 0.000000 42 H 6.565917 0.000000 43 H 7.118392 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966343461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1976 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1219 348. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000098 -0.000000121 -0.000001011 2 9 0.000000231 0.000001466 -0.000000056 3 9 0.000000257 0.000001282 0.000001019 4 8 0.000000060 0.000000783 -0.000000785 5 1 0.000000108 0.000001276 -0.000000922 6 7 0.000000362 0.000002504 0.000000208 7 7 0.000000261 0.000001876 -0.000000545 8 7 0.000000235 0.000001610 -0.000000063 9 7 -0.000000055 -0.000000692 -0.000000052 10 7 -0.000000491 -0.000003691 0.000000681 11 6 0.000000376 0.000002458 -0.000000465 12 6 0.000000299 0.000002061 0.000000351 13 6 0.000000151 0.000000938 0.000000002 14 6 0.000000138 0.000000934 -0.000000216 15 6 0.000000039 0.000000757 0.000000271 16 6 0.000000161 0.000001069 -0.000000148 17 6 0.000000237 0.000001251 0.000000155 18 6 0.000000220 0.000001307 0.000000857 19 6 0.000000235 0.000001088 0.000001146 20 6 0.000000272 0.000001212 0.000000756 21 6 0.000000013 0.000000265 0.000000102 22 6 -0.000000050 -0.000000203 -0.000000332 23 6 -0.000000218 -0.000000874 -0.000000969 24 6 -0.000000198 -0.000001070 -0.000000450 25 6 -0.000000256 -0.000001630 -0.000000211 26 6 -0.000000392 -0.000002036 -0.000000513 27 6 -0.000000381 -0.000002463 -0.000000354 28 6 -0.000000392 -0.000002653 0.000000321 29 6 -0.000000346 -0.000002380 0.000000725 30 6 -0.000000224 -0.000001699 0.000000457 31 6 -0.000000389 -0.000003358 0.000000210 32 1 0.000000372 0.000002808 -0.000000706 33 1 0.000000323 0.000001856 0.000000789 34 1 0.000000108 0.000001023 -0.000000602 35 1 0.000000247 0.000001119 0.000001108 36 1 0.000000038 0.000000050 0.000000439 37 1 -0.000000242 -0.000001036 -0.000001369 38 1 -0.000000364 -0.000001942 -0.000001073 39 1 -0.000000461 -0.000002872 -0.000000700 40 1 -0.000000269 -0.000002430 0.000001091 41 1 -0.000000158 -0.000001456 0.000000704 42 1 0.000000155 0.000000841 0.000000453 43 1 0.000000081 0.000000772 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000037 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 42 DE= 3.68D-11 DEPred=-4.50D-12 R=-8.18D+00 Trust test=-8.18D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00010 0.00168 0.00267 0.00444 0.00840 Eigenvalues --- 0.01188 0.01480 0.01513 0.01708 0.01795 Eigenvalues --- 0.01832 0.01866 0.01954 0.01997 0.02075 Eigenvalues --- 0.02095 0.02133 0.02145 0.02158 0.02184 Eigenvalues --- 0.02190 0.02205 0.02215 0.02242 0.02352 Eigenvalues --- 0.02445 0.02491 0.02522 0.02561 0.02675 Eigenvalues --- 0.03176 0.03577 0.04338 0.05030 0.05792 Eigenvalues --- 0.05827 0.05940 0.06607 0.06675 0.07219 Eigenvalues --- 0.08101 0.08464 0.09177 0.10364 0.12367 Eigenvalues --- 0.12891 0.14615 0.15755 0.15767 0.15935 Eigenvalues --- 0.15988 0.16000 0.16006 0.16016 0.16097 Eigenvalues --- 0.16399 0.16984 0.18044 0.19716 0.20970 Eigenvalues --- 0.21975 0.22349 0.22613 0.22790 0.23611 Eigenvalues --- 0.23871 0.24109 0.24537 0.24652 0.24911 Eigenvalues --- 0.25038 0.25939 0.26183 0.26813 0.27893 Eigenvalues --- 0.29682 0.30212 0.30616 0.31328 0.32547 Eigenvalues --- 0.33220 0.33774 0.34227 0.34511 0.34989 Eigenvalues --- 0.35021 0.35134 0.35282 0.35343 0.35432 Eigenvalues --- 0.35453 0.35455 0.35580 0.35663 0.35917 Eigenvalues --- 0.36031 0.36088 0.37441 0.40078 0.41806 Eigenvalues --- 0.42267 0.42516 0.45758 0.45793 0.46334 Eigenvalues --- 0.46593 0.47615 0.48080 0.48998 0.49495 Eigenvalues --- 0.50589 0.51023 0.52124 0.52275 0.53765 Eigenvalues --- 0.55197 0.56753 0.56889 0.58921 0.62477 Eigenvalues --- 0.64837 0.67061 1.29644 Eigenvalue 1 is 9.96D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50275 0.49923 0.47991 0.47638 0.06238 D83 D90 D4 D76 D99 1 0.06175 0.05888 -0.04969 -0.04875 -0.04850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.25164989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71985 0.28015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 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0.00001 0.00001 3.06664 D55 -2.48407 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00001 0.52024 D57 1.22964 -0.00000 0.00000 0.00001 0.00001 1.22965 D58 -2.04924 -0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11293 -0.00000 -0.00000 -0.00001 -0.00001 -0.11293 D76 3.01543 -0.00000 -0.00000 -0.00001 -0.00001 3.01542 D77 1.20662 -0.00000 -0.00000 -0.00001 -0.00001 1.20662 D78 -1.94821 -0.00000 -0.00000 -0.00001 -0.00001 -1.94821 D79 -2.73020 -0.00000 -0.00000 -0.00000 -0.00000 -2.73021 D80 0.39815 -0.00000 -0.00000 -0.00001 -0.00001 0.39815 D81 0.00819 0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13233 -0.00000 -0.00000 -0.00000 -0.00000 -3.13233 D84 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D85 -3.05898 -0.00000 -0.00000 0.00000 0.00000 -3.05898 D86 0.08392 -0.00000 -0.00000 0.00000 0.00000 0.08392 D87 0.08887 -0.00000 -0.00000 0.00000 -0.00000 0.08887 D88 -3.05141 -0.00000 -0.00000 -0.00000 -0.00000 -3.05141 D89 -3.13538 -0.00000 -0.00000 -0.00000 -0.00000 -3.13538 D90 0.01193 -0.00000 -0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 -0.00000 0.00000 0.00000 -3.13098 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.653961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646289 5.301175 7.296614 2 9 0 -1.111848 7.921477 3.842688 3 9 0 3.888692 9.620253 3.883434 4 8 0 3.115048 5.624582 4.903689 5 1 0 3.257096 5.387645 3.965579 6 7 0 5.256379 7.457076 0.950236 7 7 0 4.349500 6.053170 2.457966 8 7 0 4.951256 7.088478 3.082108 9 7 0 2.054176 7.542689 8.479311 10 7 0 -0.390736 9.413249 15.446704 11 6 0 4.555731 6.320159 1.180938 12 6 0 5.483464 7.914688 2.169803 13 6 0 4.939467 7.173619 4.534506 14 6 0 3.539689 6.927055 5.063232 15 6 0 2.419471 8.005477 4.927335 16 6 0 1.063555 7.509405 4.595165 17 6 0 0.117155 8.360241 4.154966 18 6 0 0.345703 9.791560 4.256683 19 6 0 1.633352 10.180052 4.202797 20 6 0 2.658856 9.344527 4.365252 21 6 0 3.075369 7.577883 6.296563 22 6 0 2.296006 6.917899 7.364733 23 6 0 1.008601 5.522758 8.872114 24 6 0 1.323586 6.765070 9.351139 25 6 0 0.953256 7.318336 10.667589 26 6 0 0.296840 6.535692 11.627049 27 6 0 -0.052054 7.069612 12.857162 28 6 0 0.257853 8.404599 13.144287 29 6 0 0.916670 9.196137 12.197359 30 6 0 1.259893 8.651493 10.968975 31 6 0 -0.101447 8.963264 14.419639 32 1 0 4.187706 5.672897 0.398141 33 1 0 6.011217 8.818527 2.437669 34 1 0 0.834416 6.458605 4.722404 35 1 0 -0.485692 10.427545 4.555551 36 1 0 3.702617 8.371863 6.689586 37 1 0 0.444400 4.734145 9.347957 38 1 0 0.058355 5.498392 11.419121 39 1 0 -0.559551 6.460478 13.596488 40 1 0 1.154407 10.228852 12.426547 41 1 0 1.769600 9.255087 10.227645 42 1 0 5.325966 8.148585 4.820325 43 1 0 5.584691 6.391703 4.943949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138376 0.000000 3 F 5.944124 5.281373 0.000000 4 O 2.826294 4.926267 4.195812 0.000000 5 H 3.701077 5.052037 4.280261 0.977940 0.000000 6 N 7.612961 7.009727 3.892757 4.855217 4.167970 7 N 5.593332 5.935853 3.868900 2.772926 1.977161 8 N 5.646178 6.167139 2.860254 2.972004 2.558033 9 N 2.567007 5.627208 5.366918 4.194003 5.144415 10 N 9.353212 11.721714 12.331486 11.738810 12.701511 11 C 6.848699 6.463017 4.317297 4.051947 3.210960 12 C 6.916542 6.804170 2.896340 4.281135 3.816736 13 C 4.688316 6.136474 2.741175 2.421635 2.518680 14 C 3.349096 4.910743 2.960919 1.379207 1.911671 15 C 3.677573 3.695095 2.419885 2.480534 2.911981 16 C 3.537469 2.338462 3.597727 2.802922 3.116065 17 C 4.643929 1.341820 3.985706 4.126958 4.327981 18 C 5.576402 2.406877 3.566712 5.044958 5.287288 19 C 5.777137 3.573089 2.345619 4.841383 5.065568 20 C 5.095770 4.064032 1.349322 3.786294 4.021759 21 C 2.868061 4.865424 3.264347 2.399387 3.203693 22 C 1.743723 5.002544 4.686023 2.898316 3.849625 23 C 1.714043 5.961987 7.069040 4.493983 5.398895 24 C 2.543265 6.132834 6.680392 4.928475 5.885577 25 C 3.989073 7.155957 7.742116 6.384723 7.345215 26 C 4.700819 8.031256 9.076314 7.346835 8.293325 27 C 6.077123 9.116446 10.127341 8.681957 9.635338 28 C 6.764190 9.414310 10.021187 9.154207 10.116627 29 C 6.302410 8.691385 8.839351 8.413471 9.367198 30 C 4.985997 7.545996 7.619315 7.027908 7.980544 31 C 8.197741 10.676054 11.285586 10.585176 11.547824 32 H 7.361108 6.708673 5.274306 4.631727 3.697840 33 H 7.418471 7.315520 2.690374 4.966924 4.657322 34 H 2.936893 2.588791 4.475320 2.435107 2.754835 35 H 6.191804 2.679668 4.498744 6.012902 6.305325 36 H 3.745143 5.611306 3.076945 3.328997 4.065004 37 H 2.444190 6.548968 8.099272 5.260870 6.108053 38 H 4.422159 8.040090 9.404669 7.197927 8.111688 39 H 6.774815 9.878065 11.140667 9.474500 10.414997 40 H 7.130228 9.172924 8.990633 9.035309 9.972290 41 H 4.923369 7.130844 6.698724 6.582956 7.508876 42 H 5.270652 6.515581 2.260382 3.356441 3.554378 43 H 4.715432 6.956768 3.797979 2.586355 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613908 6.142409 0.000000 10 N 15.680054 14.229099 13.668382 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811441 15.412554 12 C 1.322241 2.198673 1.340958 7.190848 14.595479 13 C 3.609401 2.432177 1.454939 4.901286 12.349213 14 C 4.488284 2.864765 2.437916 3.775626 11.377428 15 C 4.915904 3.692465 3.264305 3.600576 10.978898 16 C 5.555900 4.181587 4.192939 4.008620 11.112852 17 C 6.123531 5.110296 5.112429 4.808368 11.352097 18 C 6.363737 5.765530 5.467851 5.080049 11.220607 19 C 5.578538 5.239566 4.671431 5.041959 11.450342 20 C 4.687423 4.162817 3.462848 4.531859 11.493620 21 C 5.775346 4.322382 3.753823 2.410076 9.955276 22 C 7.085217 5.388966 5.041857 1.300434 8.874886 23 C 9.194638 7.251499 7.177756 2.308169 7.766549 24 C 9.301662 7.561666 7.250195 1.377874 6.863502 25 C 10.628409 8.974019 8.577666 2.459861 5.388405 26 C 11.808485 10.036381 9.746033 3.743063 4.831445 27 C 13.042411 11.337994 10.981127 4.881146 3.508998 28 C 13.212795 11.681962 11.180682 5.072638 2.595990 29 C 12.180115 10.794366 10.188617 4.225126 3.509229 30 C 10.852358 9.419884 8.847138 2.838795 4.832691 31 C 14.573940 13.090500 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168228 33 H 2.153088 3.226285 2.128824 7.333988 14.511157 34 H 5.897453 4.200937 4.476123 4.096023 11.191136 35 H 7.402254 6.849387 6.548344 5.492652 10.938694 36 H 6.015909 4.868409 4.027415 2.570604 9.722506 37 H 10.054413 8.028798 8.069417 3.351693 7.732152 38 H 11.851306 9.951080 9.796664 4.099381 5.634644 39 H 13.955141 12.179135 11.887622 5.847071 3.488646 40 H 12.498586 11.270206 10.563927 4.858573 3.489129 41 H 10.072775 8.790680 8.116393 2.463729 5.650720 42 H 3.932000 3.305297 2.070177 4.945695 12.132599 43 H 4.146391 2.796500 2.086430 5.127191 12.455654 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058679 3.622929 1.516484 0.000000 15 C 4.630270 4.123140 2.682663 1.560881 0.000000 16 C 5.026584 5.057888 3.890902 2.586399 1.481530 17 C 5.719068 5.739047 4.980643 3.820040 2.454194 18 C 6.263799 5.854426 5.294664 4.365485 2.817868 19 C 5.707076 4.907984 4.480967 3.867358 2.423162 20 C 4.783806 3.852642 3.153201 2.665936 1.471835 21 C 5.472016 4.789834 2.596754 1.469787 1.577284 22 C 6.610822 6.175822 3.881167 2.616053 2.671887 23 C 8.507184 8.406349 6.082096 4.783936 4.869880 24 C 8.797551 8.378413 6.036676 4.829440 4.723306 25 C 10.196604 9.648357 7.316114 6.184784 5.964266 26 C 11.282989 10.873922 8.500888 7.331638 7.179971 27 C 12.574879 12.065478 9.705292 8.582906 8.358614 28 C 12.881707 12.164963 9.877304 8.846300 8.505891 29 C 11.953056 11.092772 8.887789 7.932510 7.518599 30 C 10.587887 9.788098 7.558159 6.561170 6.185739 31 C 14.280705 13.503675 11.239640 10.244333 9.867939 32 H 1.080353 3.137420 4.463947 4.874005 5.392698 33 H 3.152722 1.080371 2.872472 4.071818 4.445237 34 H 5.139001 5.499963 4.171090 2.766607 2.224232 35 H 7.326294 6.901961 6.326202 5.358625 3.800607 36 H 5.939907 4.879433 2.758615 2.181523 2.210482 37 H 9.280015 9.329197 7.023245 5.722634 5.843323 38 H 11.212586 10.991823 8.604043 7.386344 7.348716 39 H 13.428763 13.007763 10.623902 9.478286 9.296010 40 H 12.381867 11.370879 9.270677 8.414858 7.923507 41 H 9.910562 8.973198 6.840497 5.934990 5.484263 42 H 4.145063 2.665480 1.087030 2.177596 2.911983 43 H 3.901812 3.166326 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063564 3.637933 2.650373 22 C 3.088580 4.138882 4.660642 4.591143 3.875186 23 C 4.716151 5.576510 6.321733 6.624441 6.135232 24 C 4.820886 5.567787 6.005779 6.185748 5.770235 25 C 6.076431 6.648224 6.898237 7.102498 6.836225 26 C 7.140263 7.693717 8.057627 8.377776 8.136483 27 C 8.348569 8.799009 9.029698 9.349517 9.199826 28 C 8.633540 8.990531 8.995603 9.219244 9.149848 29 C 7.788453 8.125148 7.983412 8.086701 8.024907 30 C 6.478300 6.915301 6.869524 6.946735 6.785761 31 C 9.999562 10.284694 10.206453 10.434268 10.433376 32 H 5.545096 6.156699 6.827352 6.427643 5.617493 33 H 5.554093 6.156224 6.029399 4.912752 3.902637 34 H 1.082993 2.110134 3.400636 3.841543 3.432882 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477799 4.390896 4.382171 3.706146 2.727277 37 H 5.538452 6.342145 7.176925 7.585788 7.140503 38 H 7.184774 7.807789 8.355499 8.744934 8.444668 39 H 9.206440 9.654499 9.957286 10.338543 10.192722 40 H 8.290609 8.543222 8.221430 8.237829 8.248022 41 H 5.938917 6.356788 6.161791 6.096960 5.930129 42 H 4.315946 5.255398 5.274474 4.259530 2.958182 43 H 4.670287 5.864434 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726772 6.621505 5.705477 4.230374 32 H 6.297432 7.325433 9.051932 9.463203 10.891773 33 H 5.004944 6.456868 8.791493 8.601549 9.775742 34 H 2.958485 3.054358 4.257493 4.664590 6.008202 35 H 4.881891 5.286489 6.702430 6.299594 7.006766 36 H 1.085501 2.132695 4.487600 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298194 4.843567 2.718603 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899371 4.635142 3.406684 41 H 4.468943 3.733071 4.043126 2.677196 2.147317 42 H 2.751393 4.143580 6.477006 6.201728 7.348496 43 H 3.087602 4.117344 6.093123 6.141640 7.420842 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915185 13.234561 13.615072 12.741054 11.366031 33 H 11.059391 12.181453 12.161587 11.015832 9.766584 34 H 6.925969 8.205696 8.662992 7.960892 6.633961 35 H 8.109560 8.965518 8.855030 7.866398 6.879930 36 H 6.272908 7.337057 7.316463 6.227077 4.935409 37 H 2.908884 4.244455 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615394 9.730263 9.748828 8.657937 7.388624 43 H 8.523257 9.739168 9.983611 9.070128 7.753159 31 32 33 34 35 31 C 0.000000 32 H 15.027501 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059102 5.528214 6.130947 0.000000 35 H 9.979580 7.856933 7.020270 4.186049 0.000000 36 H 8.635646 6.863091 4.858801 3.969501 5.130484 37 H 6.626112 9.746425 9.768506 4.951931 7.499803 38 H 4.586282 11.770471 11.275032 6.809574 8.467652 39 H 2.674206 14.048242 13.162623 8.982901 9.873278 40 H 2.674191 13.215150 11.196219 8.583180 8.042512 41 H 4.599868 10.737713 8.880632 6.245203 6.215598 42 H 11.057456 5.194264 2.568160 4.799962 6.248130 43 H 11.346091 4.809639 3.514661 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626159 2.241166 0.000000 39 H 8.338151 4.694482 2.459338 0.000000 40 H 6.546335 6.338268 4.959182 4.301983 0.000000 41 H 4.127287 4.792591 4.296595 4.958214 2.482308 42 H 2.485810 7.482482 8.849596 10.700937 8.920988 43 H 3.241988 6.968886 8.559570 10.612392 9.504757 41 42 43 41 H 0.000000 42 H 6.565911 0.000000 43 H 7.118380 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3960611115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000014 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3295 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2835 2683. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000127 -0.000001059 2 9 0.000000157 0.000001420 -0.000000085 3 9 0.000000251 0.000001255 0.000001033 4 8 0.000000057 0.000000757 -0.000000834 5 1 0.000000097 0.000001299 -0.000000857 6 7 0.000000323 0.000002519 0.000000172 7 7 0.000000215 0.000001886 -0.000000478 8 7 0.000000270 0.000001599 -0.000000117 9 7 -0.000000109 -0.000000669 -0.000000042 10 7 -0.000000529 -0.000003694 0.000000639 11 6 0.000000339 0.000002525 -0.000000511 12 6 0.000000348 0.000002010 0.000000440 13 6 0.000000182 0.000000959 0.000000001 14 6 0.000000225 0.000000848 -0.000000234 15 6 0.000000024 0.000000853 0.000000192 16 6 0.000000161 0.000001028 -0.000000098 17 6 0.000000277 0.000001403 0.000000260 18 6 0.000000220 0.000001159 0.000000832 19 6 0.000000260 0.000001196 0.000001105 20 6 0.000000266 0.000001169 0.000000815 21 6 -0.000000022 0.000000221 0.000000109 22 6 -0.000000051 -0.000000239 -0.000000264 23 6 -0.000000229 -0.000000867 -0.000000965 24 6 -0.000000119 -0.000001036 -0.000000490 25 6 -0.000000239 -0.000001610 -0.000000199 26 6 -0.000000374 -0.000002067 -0.000000522 27 6 -0.000000409 -0.000002538 -0.000000367 28 6 -0.000000397 -0.000002709 0.000000236 29 6 -0.000000318 -0.000002308 0.000000680 30 6 -0.000000207 -0.000001737 0.000000408 31 6 -0.000000398 -0.000003273 0.000000411 32 1 0.000000339 0.000002828 -0.000000702 33 1 0.000000336 0.000001835 0.000000787 34 1 0.000000103 0.000001014 -0.000000565 35 1 0.000000244 0.000001132 0.000001058 36 1 0.000000047 0.000000060 0.000000411 37 1 -0.000000256 -0.000001037 -0.000001391 38 1 -0.000000358 -0.000001933 -0.000001068 39 1 -0.000000470 -0.000002876 -0.000000697 40 1 -0.000000276 -0.000002412 0.000001087 41 1 -0.000000162 -0.000001455 0.000000715 42 1 0.000000165 0.000000841 0.000000447 43 1 0.000000078 0.000000766 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000035 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 DE= -1.91D-11 DEPred=-4.65D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00011 0.00174 0.00260 0.00499 0.00780 Eigenvalues --- 0.01144 0.01491 0.01533 0.01712 0.01774 Eigenvalues --- 0.01806 0.01882 0.01963 0.02006 0.02077 Eigenvalues --- 0.02098 0.02144 0.02157 0.02174 0.02186 Eigenvalues --- 0.02205 0.02206 0.02215 0.02245 0.02360 Eigenvalues --- 0.02444 0.02494 0.02522 0.02564 0.02686 Eigenvalues --- 0.03190 0.03553 0.04425 0.05038 0.05771 Eigenvalues --- 0.05815 0.05936 0.06619 0.06706 0.07228 Eigenvalues --- 0.07769 0.08479 0.09128 0.09861 0.12259 Eigenvalues --- 0.12897 0.14471 0.15734 0.15865 0.15978 Eigenvalues --- 0.15980 0.16000 0.16006 0.16017 0.16084 Eigenvalues --- 0.16327 0.16925 0.18065 0.19629 0.21021 Eigenvalues --- 0.22011 0.22413 0.22831 0.22849 0.23716 Eigenvalues --- 0.23901 0.24111 0.24566 0.24709 0.24831 Eigenvalues --- 0.25050 0.25933 0.26221 0.26956 0.27861 Eigenvalues --- 0.29194 0.29901 0.30417 0.31327 0.32392 Eigenvalues --- 0.32930 0.33437 0.34225 0.34503 0.34988 Eigenvalues --- 0.35040 0.35151 0.35285 0.35338 0.35432 Eigenvalues --- 0.35454 0.35463 0.35576 0.35664 0.35910 Eigenvalues --- 0.36035 0.36080 0.37234 0.40123 0.42030 Eigenvalues --- 0.42509 0.42740 0.45719 0.45798 0.46548 Eigenvalues --- 0.46580 0.47370 0.48069 0.49157 0.49941 Eigenvalues --- 0.50483 0.51153 0.52057 0.52244 0.53766 Eigenvalues --- 0.55103 0.56835 0.56934 0.58973 0.62184 Eigenvalues --- 0.64871 0.66825 1.29773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.33971277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05587295D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 -0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 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A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 -0.00000 0.00000 -0.00000 -0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94947 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 0.00000 0.00000 0.00000 0.00000 2.25099 A55 1.99651 0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00909 -0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13154 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0.00001 1.22525 D23 2.30578 0.00000 0.00000 0.00001 0.00001 2.30579 D24 0.15252 0.00000 0.00000 0.00001 0.00001 0.15253 D25 -1.92445 -0.00000 0.00000 0.00001 0.00001 -1.92444 D26 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D27 -3.13535 -0.00000 0.00000 -0.00000 -0.00000 -3.13535 D28 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00174 D29 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D30 1.20775 0.00000 0.00000 0.00001 0.00001 1.20776 D31 -1.29210 0.00000 0.00000 0.00001 0.00001 -1.29209 D32 -2.59617 0.00000 0.00000 0.00001 0.00001 -2.59616 D33 -2.96646 -0.00000 0.00000 0.00001 0.00001 -2.96645 D34 0.81689 0.00000 0.00000 0.00001 0.00001 0.81690 D35 -0.48719 0.00000 0.00000 0.00001 0.00001 -0.48718 D36 -0.86418 0.00000 0.00000 0.00001 0.00001 -0.86417 D37 2.91916 0.00000 0.00000 0.00001 0.00001 2.91917 D38 1.61509 0.00000 0.00000 0.00001 0.00001 1.61510 D39 -0.03995 0.00000 0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 0.00000 0.00000 0.00000 0.00000 -2.56014 D41 2.45098 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-0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50613 D70 -2.43522 -0.00000 0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27039 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 -0.00000 0.00000 0.00001 0.00001 2.74661 D74 -0.25213 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00002 0.00002 -0.11291 D76 3.01542 0.00000 0.00000 0.00003 0.00003 3.01545 D77 1.20662 0.00000 0.00000 0.00002 0.00002 1.20664 D78 -1.94821 0.00000 0.00000 0.00003 0.00003 -1.94819 D79 -2.73021 -0.00000 0.00000 0.00002 0.00002 -2.73019 D80 0.39815 0.00000 0.00000 0.00002 0.00002 0.39817 D81 0.00819 -0.00000 0.00000 -0.00001 -0.00001 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.13233 0.00000 0.00000 -0.00001 -0.00001 -3.13235 D84 0.00326 -0.00000 0.00000 -0.00001 -0.00001 0.00325 D85 -3.05898 -0.00000 0.00000 -0.00012 -0.00012 -3.05910 D86 0.08392 -0.00000 0.00000 -0.00012 -0.00012 0.08380 D87 0.08887 -0.00000 0.00000 -0.00013 -0.00013 0.08874 D88 -3.05141 0.00000 0.00000 -0.00012 -0.00012 -3.05154 D89 -3.13538 0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 0.00000 0.00000 -0.00001 -0.00001 0.01191 D91 0.00490 0.00000 0.00000 -0.00001 -0.00001 0.00489 D92 -3.13098 -0.00000 0.00000 -0.00002 -0.00002 -3.13099 D93 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 0.00001 0.00001 -0.00381 D96 3.13890 0.00000 0.00000 0.00001 0.00001 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 0.00001 0.00001 3.13347 D100 -0.00539 0.00000 0.00000 0.00001 0.00001 -0.00538 D101 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D104 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-1.120957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646371 5.301145 7.296644 2 9 0 -1.111847 7.921417 3.842727 3 9 0 3.888677 9.620259 3.883449 4 8 0 3.115080 5.624576 4.903696 5 1 0 3.257114 5.387644 3.965583 6 7 0 5.256333 7.457115 0.950217 7 7 0 4.349473 6.053200 2.457952 8 7 0 4.951243 7.088501 3.082092 9 7 0 2.054195 7.542683 8.479316 10 7 0 -0.390790 9.413286 15.446669 11 6 0 4.555684 6.320198 1.180922 12 6 0 5.483440 7.914716 2.169784 13 6 0 4.939477 7.173632 4.534490 14 6 0 3.539709 6.927053 5.063236 15 6 0 2.419477 8.005465 4.927349 16 6 0 1.063565 7.509376 4.595193 17 6 0 0.117154 8.360198 4.154993 18 6 0 0.345685 9.791520 4.256697 19 6 0 1.633329 10.180031 4.202805 20 6 0 2.658842 9.344516 4.365263 21 6 0 3.075395 7.577877 6.296570 22 6 0 2.296047 6.917886 7.364746 23 6 0 1.008670 5.522731 8.872139 24 6 0 1.323618 6.765058 9.351149 25 6 0 0.953266 7.318335 10.667589 26 6 0 0.296733 6.535732 11.627002 27 6 0 -0.052176 7.069661 12.857107 28 6 0 0.257830 8.404618 13.144269 29 6 0 0.916759 9.196115 12.197386 30 6 0 1.259998 8.651462 10.969011 31 6 0 -0.101488 8.963293 14.419612 32 1 0 4.187643 5.672944 0.398126 33 1 0 6.011199 8.818552 2.437648 34 1 0 0.834438 6.458575 4.722445 35 1 0 -0.485718 10.427497 4.555558 36 1 0 3.702638 8.371865 6.689587 37 1 0 0.444497 4.734104 9.347991 38 1 0 0.058158 5.498459 11.419043 39 1 0 -0.559766 6.460559 13.596396 40 1 0 1.154570 10.228807 12.426602 41 1 0 1.769791 9.255025 10.227715 42 1 0 5.325974 8.148598 4.820311 43 1 0 5.584713 6.391716 4.943918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138399 0.000000 3 F 5.944122 5.281379 0.000000 4 O 2.826290 4.926262 4.195812 0.000000 5 H 3.701074 5.052021 4.280262 0.977940 0.000000 6 N 7.612961 7.009700 3.892753 4.855219 4.167975 7 N 5.593326 5.935811 3.868887 2.772924 1.977160 8 N 5.646174 6.167121 2.860248 2.972005 2.558035 9 N 2.567007 5.627186 5.366902 4.194004 5.144413 10 N 9.353215 11.721650 12.331453 11.738813 12.701509 11 C 6.848695 6.462972 4.317285 4.051947 3.210962 12 C 6.916542 6.804160 2.896341 4.281138 3.816741 13 C 4.688310 6.136469 2.741172 2.421634 2.518681 14 C 3.349093 4.910741 2.960918 1.379206 1.911670 15 C 3.677581 3.695094 2.419883 2.480536 2.911978 16 C 3.537483 2.338462 3.597730 2.802920 3.116057 17 C 4.643951 1.341820 3.985709 4.126954 4.327967 18 C 5.576426 2.406876 3.566712 5.044956 5.287275 19 C 5.777157 3.573092 2.345618 4.841385 5.065562 20 C 5.095778 4.064032 1.349323 3.786294 4.021754 21 C 2.868060 4.865426 3.264339 2.399387 3.203692 22 C 1.743723 5.002543 4.686014 2.898316 3.849624 23 C 1.714043 5.961986 7.069031 4.493982 5.398892 24 C 2.543265 6.132811 6.680377 4.928476 5.885575 25 C 3.989074 7.155917 7.742096 6.384725 7.345214 26 C 4.700821 8.031137 9.076287 7.346845 8.293329 27 C 6.077126 9.116328 10.127310 8.681966 9.635340 28 C 6.764193 9.414255 10.021159 9.154210 10.116626 29 C 6.302412 8.691400 8.839329 8.413467 9.367192 30 C 4.985999 7.546028 7.619298 7.027902 7.980538 31 C 8.197744 10.675994 11.285555 10.585178 11.547822 32 H 7.361104 6.708614 5.274291 4.631726 3.697841 33 H 7.418472 7.315523 2.690386 4.966928 4.657327 34 H 2.936900 2.588790 4.475325 2.435105 2.754831 35 H 6.191837 2.679664 4.498744 6.012903 6.305313 36 H 3.745140 5.611308 3.076932 3.328997 4.065004 37 H 2.444189 6.548977 8.099266 5.260866 6.108048 38 H 4.422162 8.039913 9.404641 7.197945 8.111699 39 H 6.774817 9.877903 11.140632 9.474513 10.415003 40 H 7.130231 9.172983 8.990614 9.035301 9.972281 41 H 4.923370 7.130948 6.698715 6.582943 7.508866 42 H 5.270645 6.515583 2.260380 3.356440 3.554379 43 H 4.715423 6.956761 3.797976 2.586351 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613900 6.142409 0.000000 10 N 15.680042 14.229091 13.668383 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811431 15.412538 12 C 1.322241 2.198673 1.340958 7.190849 14.595477 13 C 3.609401 2.432176 1.454939 4.901295 12.349228 14 C 4.488283 2.864758 2.437914 3.775626 11.377428 15 C 4.915894 3.692444 3.264297 3.600564 10.978873 16 C 5.555887 4.181559 4.192929 4.008599 11.112810 17 C 6.123505 5.110256 5.112411 4.808349 11.352046 18 C 6.363702 5.765486 5.467830 5.080038 11.220559 19 C 5.578508 5.239530 4.671414 5.041952 11.450303 20 C 4.687406 4.162791 3.462836 4.531846 11.493587 21 C 5.775341 4.322372 3.753820 2.410076 9.955274 22 C 7.085213 5.388958 5.041856 1.300434 8.874885 23 C 9.194635 7.251493 7.177755 2.308168 7.766554 24 C 9.301658 7.561660 7.250197 1.377874 6.863503 25 C 10.628403 8.974013 8.577669 2.459861 5.388406 26 C 11.808484 10.036384 9.746051 3.743068 4.831445 27 C 13.042408 11.337995 10.981142 4.881148 3.508998 28 C 13.212785 11.681955 11.180684 5.072638 2.595990 29 C 12.180100 10.794351 10.188606 4.225121 3.509229 30 C 10.852344 9.419869 8.847125 2.838789 4.832691 31 C 14.573929 13.090493 12.553258 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564645 16.168205 33 H 2.153088 3.226285 2.128823 7.333994 14.511161 34 H 5.897452 4.200920 4.476120 4.095995 11.191089 35 H 7.402216 6.849342 6.548323 5.492648 10.938644 36 H 6.015903 4.868401 4.027413 2.570610 9.722510 37 H 10.054410 8.028791 8.069414 3.351693 7.732162 38 H 11.851314 9.951093 9.796696 4.099391 5.634643 39 H 13.955141 12.179142 11.887646 5.847076 3.488647 40 H 12.498566 11.270185 10.563906 4.858565 3.489128 41 H 10.072757 8.790657 8.116366 2.463717 5.650720 42 H 3.932000 3.305297 2.070177 4.945703 12.132613 43 H 4.146390 2.796505 2.086430 5.127213 12.455693 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058674 3.622931 1.516484 0.000000 15 C 4.630250 4.123138 2.682664 1.560883 0.000000 16 C 5.026558 5.057885 3.890900 2.586397 1.481529 17 C 5.719025 5.739036 4.980639 3.820038 2.454193 18 C 6.263748 5.854410 5.294661 4.365485 2.817868 19 C 5.707034 4.907970 4.480967 3.867362 2.423165 20 C 4.783778 3.852636 3.153201 2.665937 1.471834 21 C 5.472007 4.789833 2.596756 1.469786 1.577285 22 C 6.610815 6.175822 3.881170 2.616053 2.671885 23 C 8.507177 8.406349 6.082098 4.783934 4.869878 24 C 8.797542 8.378414 6.036685 4.829441 4.723295 25 C 10.196594 9.648359 7.316127 6.184785 5.964250 26 C 11.282982 10.873936 8.500924 7.331647 7.179938 27 C 12.574870 12.065489 9.705326 8.582914 8.358580 28 C 12.881693 12.164963 9.877319 8.846300 8.505870 29 C 11.953039 11.092761 8.887782 7.932503 7.518593 30 C 10.587871 9.788087 7.558148 6.561162 6.185740 31 C 14.280690 13.503674 11.239655 10.244333 9.867915 32 H 1.080353 3.137420 4.463947 4.873998 5.392673 33 H 3.152722 1.080371 2.872472 4.071823 4.445243 34 H 5.138989 5.499968 4.171089 2.766605 2.224231 35 H 7.326240 6.901944 6.326202 5.358629 3.800609 36 H 5.939899 4.879431 2.758618 2.181523 2.210482 37 H 9.280009 9.329195 7.023242 5.722630 5.843323 38 H 11.212586 10.991849 8.604100 7.386363 7.348673 39 H 13.428757 13.007781 10.623948 9.478298 9.295967 40 H 12.381846 11.370859 9.270655 8.414846 7.923511 41 H 9.910543 8.973175 6.840462 5.934974 5.484284 42 H 4.145062 2.665481 1.087030 2.177597 2.911987 43 H 3.901814 3.166323 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758804 2.369149 1.346058 0.000000 20 C 2.442441 2.733730 2.358451 1.332724 0.000000 21 C 2.635685 3.734913 4.063572 3.637941 2.650374 22 C 3.088575 4.138883 4.660650 4.591150 3.875185 23 C 4.716146 5.576512 6.321741 6.624449 6.135230 24 C 4.820866 5.567769 6.005769 6.185742 5.770224 25 C 6.076401 6.648192 6.898212 7.102480 6.836206 26 C 7.140192 7.693623 8.057540 8.377715 8.136442 27 C 8.348500 8.798917 9.029611 9.349453 9.199783 28 C 8.633503 8.990486 8.995564 9.219213 9.149821 29 C 7.788451 8.125159 7.983432 8.086711 8.024901 30 C 6.478309 6.915328 6.869560 6.946758 6.785763 31 C 9.999521 10.284645 10.206409 10.434232 10.433345 32 H 5.545062 6.156644 6.827288 6.427591 5.617459 33 H 5.554100 6.156227 6.029399 4.912753 3.902644 34 H 1.082993 2.110134 3.400635 3.841547 3.432883 35 H 3.304131 2.190350 1.088585 2.162414 3.331264 36 H 3.477797 4.390899 4.382180 3.706156 2.727277 37 H 5.538453 6.342155 7.176942 7.585802 7.140505 38 H 7.184674 7.807652 8.355372 8.744848 8.444615 39 H 9.206349 9.654374 9.957164 10.338457 10.192667 40 H 8.290630 8.543269 8.221489 8.237866 8.248030 41 H 5.938968 6.356876 6.161896 6.097033 5.930157 42 H 4.315948 5.255400 5.274479 4.259537 2.958189 43 H 4.670284 5.864429 6.283180 5.523949 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507308 1.401420 27 C 7.285646 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488300 5.517895 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831522 7.726771 6.621509 5.705478 4.230375 32 H 6.297420 7.325422 9.051923 9.463190 10.891756 33 H 5.004947 6.456871 8.791496 8.601555 9.775748 34 H 2.958479 3.054345 4.257478 4.664561 6.008164 35 H 4.881904 5.286504 6.702447 6.299591 7.006746 36 H 1.085501 2.132696 4.487601 3.914777 4.949088 37 H 4.931515 3.482872 1.080120 2.213061 2.945918 38 H 6.298208 4.843576 2.718599 2.735296 2.162833 39 H 8.231054 6.870100 5.065385 4.654243 3.406311 40 H 6.949409 6.155286 5.899377 4.635143 3.406685 41 H 4.468930 3.733062 4.043132 2.677195 2.147317 42 H 2.751394 4.143581 6.477005 6.201736 7.348508 43 H 3.087608 4.117353 6.093129 6.141661 7.420871 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915168 13.234541 13.615052 12.741034 11.366014 33 H 11.059413 12.181472 12.161592 11.015823 9.766574 34 H 6.925892 8.205622 8.662949 7.960882 6.633961 35 H 8.109463 8.965419 8.854991 7.866434 6.879986 36 H 6.272929 7.337075 7.316468 6.227067 4.935396 37 H 2.908881 4.244456 5.283867 5.315226 4.317226 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615430 9.730298 9.748841 8.657927 7.388609 43 H 8.523326 9.739235 9.983647 9.070129 7.753151 31 32 33 34 35 31 C 0.000000 32 H 15.027478 0.000000 33 H 13.451890 4.168915 0.000000 34 H 10.059056 5.528194 6.130958 0.000000 35 H 9.979534 7.856864 7.020269 4.186048 0.000000 36 H 8.635650 6.863080 4.858803 3.969495 5.130500 37 H 6.626121 9.746417 9.768507 4.951922 7.499829 38 H 4.586281 11.770458 11.275068 6.809468 8.467505 39 H 2.674206 14.048222 13.162650 8.982807 9.873137 40 H 2.674191 13.215129 11.196198 8.583191 8.042597 41 H 4.599869 10.737697 8.880608 6.245239 6.215737 42 H 11.057470 5.194264 2.568161 4.799964 6.248139 43 H 11.346130 4.809643 3.514656 4.755906 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626194 2.241150 0.000000 39 H 8.338177 4.694480 2.459336 0.000000 40 H 6.546314 6.338282 4.959182 4.301983 0.000000 41 H 4.127254 4.792603 4.296595 4.958213 2.482308 42 H 2.485811 7.482478 8.849654 10.700985 8.920961 43 H 3.241998 6.968885 8.559670 10.612480 9.504735 41 42 43 41 H 0.000000 42 H 6.565869 0.000000 43 H 7.118334 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277761 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3975339862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000128 -0.000084 0.000057 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3244 344. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000048 -0.000000104 -0.000001015 2 9 0.000000089 0.000001397 -0.000000096 3 9 0.000000190 0.000001155 0.000001084 4 8 -0.000000009 0.000000742 -0.000000724 5 1 0.000000084 0.000001309 -0.000000973 6 7 0.000000309 0.000002382 0.000000081 7 7 0.000000277 0.000001983 -0.000000569 8 7 0.000000418 0.000001468 -0.000000118 9 7 -0.000000129 -0.000000669 0.000000117 10 7 -0.000000514 -0.000003733 0.000000681 11 6 0.000000366 0.000002492 -0.000000593 12 6 0.000000172 0.000002168 0.000000561 13 6 0.000000012 0.000000957 0.000000079 14 6 0.000000364 0.000001253 -0.000000232 15 6 -0.000000083 0.000000530 0.000000442 16 6 0.000000129 0.000001016 -0.000000166 17 6 0.000000420 0.000001382 0.000000179 18 6 0.000000168 0.000001468 0.000000843 19 6 0.000000090 0.000000751 0.000001216 20 6 0.000000585 0.000001489 0.000000622 21 6 0.000000064 0.000000226 0.000000097 22 6 -0.000000135 -0.000000262 -0.000000514 23 6 -0.000000335 -0.000000768 -0.000000835 24 6 -0.000000155 -0.000001104 -0.000000448 25 6 -0.000000267 -0.000001647 -0.000000197 26 6 -0.000000368 -0.000002051 -0.000000556 27 6 -0.000000408 -0.000002630 -0.000000422 28 6 -0.000000395 -0.000002702 0.000000253 29 6 -0.000000290 -0.000002271 0.000000615 30 6 -0.000000241 -0.000001731 0.000000420 31 6 -0.000000387 -0.000003187 0.000000385 32 1 0.000000404 0.000002783 -0.000000707 33 1 0.000000386 0.000001824 0.000000764 34 1 0.000000118 0.000001008 -0.000000592 35 1 0.000000279 0.000001124 0.000001108 36 1 0.000000079 0.000000035 0.000000373 37 1 -0.000000238 -0.000001061 -0.000001405 38 1 -0.000000320 -0.000001927 -0.000001063 39 1 -0.000000449 -0.000002900 -0.000000665 40 1 -0.000000280 -0.000002402 0.000001087 41 1 -0.000000178 -0.000001437 0.000000730 42 1 0.000000150 0.000000844 0.000000442 43 1 0.000000078 0.000000800 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 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 0.000000300 RMS 0.000000068 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 44 DE= 2.77D-11 DEPred=-1.12D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00017 0.00148 0.00249 0.00444 0.00825 Eigenvalues --- 0.01130 0.01499 0.01521 0.01704 0.01797 Eigenvalues --- 0.01810 0.01874 0.01968 0.02000 0.02076 Eigenvalues --- 0.02098 0.02143 0.02145 0.02160 0.02182 Eigenvalues --- 0.02190 0.02206 0.02215 0.02242 0.02355 Eigenvalues --- 0.02451 0.02500 0.02528 0.02567 0.02690 Eigenvalues --- 0.03200 0.03550 0.04356 0.05030 0.05791 Eigenvalues --- 0.05811 0.05950 0.06620 0.06743 0.07241 Eigenvalues --- 0.07944 0.08495 0.09157 0.09978 0.12179 Eigenvalues --- 0.12872 0.14345 0.15734 0.15839 0.15942 Eigenvalues --- 0.15981 0.16000 0.16006 0.16017 0.16093 Eigenvalues --- 0.16340 0.16941 0.18030 0.19609 0.21030 Eigenvalues --- 0.21998 0.22277 0.22777 0.22821 0.23677 Eigenvalues --- 0.23882 0.24133 0.24563 0.24665 0.24833 Eigenvalues --- 0.25052 0.25936 0.26256 0.26942 0.27872 Eigenvalues --- 0.29705 0.29845 0.30570 0.31357 0.32503 Eigenvalues --- 0.33170 0.33576 0.34206 0.34510 0.34990 Eigenvalues --- 0.35017 0.35117 0.35281 0.35344 0.35432 Eigenvalues --- 0.35456 0.35464 0.35580 0.35665 0.35919 Eigenvalues --- 0.36044 0.36103 0.37334 0.40110 0.41983 Eigenvalues --- 0.42491 0.42601 0.45764 0.45911 0.46460 Eigenvalues --- 0.46536 0.47498 0.48077 0.49175 0.49691 Eigenvalues --- 0.50599 0.51171 0.52082 0.52268 0.53692 Eigenvalues --- 0.55210 0.56452 0.56859 0.58904 0.62125 Eigenvalues --- 0.64767 0.66954 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.08864818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17475 0.82525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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3.14168 A77 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 0.00000 0.00861 D2 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D3 -0.00908 -0.00000 -0.00000 0.00000 -0.00000 -0.00908 D4 3.13155 0.00000 -0.00001 -0.00000 -0.00001 3.13154 D5 -0.89802 -0.00000 0.00000 -0.00001 -0.00000 -0.89802 D6 1.64446 -0.00000 0.00001 -0.00001 -0.00000 1.64446 D7 2.86401 -0.00000 0.00001 -0.00001 -0.00000 2.86401 D8 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13456 0.00000 0.00000 -0.00000 0.00000 3.13456 D10 0.00552 0.00000 0.00000 0.00000 0.00000 0.00552 D11 -3.13132 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D12 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 0.00000 -0.00000 -3.13623 D16 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00284 D17 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D18 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0.00000 0.00001 -0.00001 -0.00000 3.06663 D55 -2.48408 0.00000 0.00001 -0.00001 -0.00000 -2.48408 D56 0.52023 0.00000 0.00001 -0.00001 -0.00000 0.52023 D57 1.22963 -0.00000 0.00001 -0.00002 -0.00000 1.22963 D58 -2.04924 -0.00000 0.00001 -0.00002 -0.00001 -2.04925 D59 -0.20644 -0.00000 0.00000 -0.00001 -0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 0.00001 -0.00000 0.00000 0.50813 D69 0.50613 0.00000 0.00000 -0.00000 -0.00000 0.50613 D70 -2.43522 0.00000 0.00001 -0.00000 0.00000 -2.43522 D71 -0.27039 -0.00000 -0.00000 0.00000 0.00000 -0.27039 D72 2.65593 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0.00000 0.00001 0.01192 D91 0.00489 -0.00000 0.00001 0.00000 0.00001 0.00490 D92 -3.13099 0.00000 0.00001 0.00000 0.00001 -3.13098 D93 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00001 -0.00000 -0.00001 3.13346 D100 -0.00538 -0.00000 -0.00001 -0.00000 -0.00001 -0.00539 D101 -0.00104 0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.482124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646324 5.301159 7.296630 2 9 0 -1.111836 7.921466 3.842699 3 9 0 3.888707 9.620250 3.883461 4 8 0 3.115056 5.624575 4.903692 5 1 0 3.257089 5.387645 3.965578 6 7 0 5.256346 7.457102 0.950227 7 7 0 4.349467 6.053191 2.457953 8 7 0 4.951246 7.088482 3.082099 9 7 0 2.054189 7.542682 8.479316 10 7 0 -0.390777 9.413269 15.446682 11 6 0 4.555685 6.320192 1.180925 12 6 0 5.483454 7.914696 2.169797 13 6 0 4.939473 7.173609 4.534498 14 6 0 3.539700 6.927047 5.063236 15 6 0 2.419481 8.005472 4.927348 16 6 0 1.063565 7.509399 4.595182 17 6 0 0.117167 8.360232 4.154975 18 6 0 0.345714 9.791552 4.256681 19 6 0 1.633363 10.180047 4.202800 20 6 0 2.658866 9.344521 4.365265 21 6 0 3.075388 7.577873 6.296571 22 6 0 2.296028 6.917888 7.364742 23 6 0 1.008629 5.522745 8.872127 24 6 0 1.323602 6.765062 9.351145 25 6 0 0.953261 7.318334 10.667590 26 6 0 0.296831 6.535696 11.627045 27 6 0 -0.052075 7.069622 12.857153 28 6 0 0.257835 8.404609 13.144276 29 6 0 0.916666 9.196140 12.197353 30 6 0 1.259901 8.651491 10.968975 31 6 0 -0.101477 8.963280 14.419622 32 1 0 4.187640 5.672945 0.398125 33 1 0 6.011223 8.818525 2.437666 34 1 0 0.834424 6.458601 4.722431 35 1 0 -0.485684 10.427539 4.555537 36 1 0 3.702639 8.371852 6.689591 37 1 0 0.444433 4.734129 9.347971 38 1 0 0.058341 5.498398 11.419117 39 1 0 -0.559584 6.460493 13.596474 40 1 0 1.154405 10.228855 12.426541 41 1 0 1.769618 9.255080 10.227649 42 1 0 5.325981 8.148570 4.820323 43 1 0 5.584698 6.391685 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138394 0.000000 3 F 5.944119 5.281379 0.000000 4 O 2.826292 4.926259 4.195811 0.000000 5 H 3.701074 5.052015 4.280261 0.977940 0.000000 6 N 7.612961 7.009691 3.892751 4.855220 4.167976 7 N 5.593329 5.935807 3.868887 2.772926 1.977163 8 N 5.646176 6.167118 2.860248 2.972006 2.558037 9 N 2.567007 5.627203 5.366901 4.194003 5.144413 10 N 9.353212 11.721682 12.331459 11.738812 12.701509 11 C 6.848697 6.462964 4.317285 4.051948 3.210964 12 C 6.916542 6.804153 2.896339 4.281138 3.816741 13 C 4.688313 6.136467 2.741170 2.421634 2.518681 14 C 3.349094 4.910740 2.960915 1.379207 1.911670 15 C 3.677578 3.695094 2.419883 2.480535 2.911977 16 C 3.537478 2.338462 3.597730 2.802919 3.116054 17 C 4.643947 1.341820 3.985710 4.126952 4.327963 18 C 5.576423 2.406877 3.566712 5.044955 5.287272 19 C 5.777153 3.573091 2.345618 4.841383 5.065558 20 C 5.095775 4.064032 1.349322 3.786293 4.021753 21 C 2.868060 4.865428 3.264336 2.399387 3.203691 22 C 1.743722 5.002549 4.686012 2.898316 3.849623 23 C 1.714043 5.961995 7.069030 4.493983 5.398893 24 C 2.543265 6.132831 6.680377 4.928475 5.885575 25 C 3.989073 7.155944 7.742097 6.384724 7.345213 26 C 4.700820 8.031236 9.076295 7.346837 8.293324 27 C 6.077124 9.116420 10.127320 8.681959 9.635337 28 C 6.764190 9.414286 10.021163 9.154208 10.116625 29 C 6.302410 8.691368 8.839327 8.413471 9.367195 30 C 4.985997 7.545985 7.619293 7.027907 7.980540 31 C 8.197741 10.676025 11.285560 10.585177 11.547821 32 H 7.361106 6.708605 5.274292 4.631728 3.697843 33 H 7.418472 7.315517 2.690383 4.966928 4.657328 34 H 2.936895 2.588790 4.475325 2.435105 2.754828 35 H 6.191834 2.679665 4.498744 6.012903 6.305310 36 H 3.745141 5.611311 3.076927 3.328997 4.065003 37 H 2.444190 6.548978 8.099264 5.260869 6.108050 38 H 4.422159 8.040068 9.404652 7.197930 8.111689 39 H 6.774815 9.878034 11.140645 9.474503 10.414997 40 H 7.130229 9.172908 8.990607 9.035309 9.972286 41 H 4.923369 7.130841 6.698702 6.582954 7.508872 42 H 5.270648 6.515583 2.260378 3.356441 3.554379 43 H 4.715426 6.956759 3.797974 2.586350 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613902 6.142409 0.000000 10 N 15.680044 14.229094 13.668385 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811432 15.412541 12 C 1.322241 2.198673 1.340958 7.190847 14.595478 13 C 3.609401 2.432177 1.454939 4.901293 12.349227 14 C 4.488282 2.864760 2.437915 3.775626 11.377429 15 C 4.915893 3.692447 3.264299 3.600568 10.978880 16 C 5.555883 4.181559 4.192929 4.008608 11.112825 17 C 6.123497 5.110253 5.112409 4.808365 11.352071 18 C 6.363694 5.765484 5.467829 5.080054 11.220589 19 C 5.578500 5.239528 4.671412 5.041962 11.450326 20 C 4.687402 4.162791 3.462836 4.531851 11.493600 21 C 5.775340 4.322374 3.753821 2.410076 9.955276 22 C 7.085213 5.388960 5.041856 1.300434 8.874886 23 C 9.194636 7.251496 7.177756 2.308169 7.766550 24 C 9.301657 7.561661 7.250196 1.377874 6.863502 25 C 10.628403 8.974015 8.577668 2.459861 5.388405 26 C 11.808481 10.036379 9.746038 3.743064 4.831445 27 C 13.042406 11.337991 10.981131 4.881146 3.508998 28 C 13.212786 11.681957 11.180684 5.072638 2.595990 29 C 12.180104 10.794358 10.188617 4.225125 3.509229 30 C 10.852348 9.419877 8.847137 2.838794 4.832691 31 C 14.573931 13.090495 12.553259 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564647 16.168209 33 H 2.153087 3.226285 2.128824 7.333991 14.511161 34 H 5.897450 4.200921 4.476121 4.096004 11.191101 35 H 7.402206 6.849340 6.548322 5.492667 10.938682 36 H 6.015901 4.868401 4.027412 2.570608 9.722513 37 H 10.054411 8.028795 8.069417 3.351693 7.732154 38 H 11.851305 9.951081 9.796671 4.099383 5.634643 39 H 13.955137 12.179135 11.887628 5.847072 3.488646 40 H 12.498572 11.270197 10.563926 4.858572 3.489129 41 H 10.072763 8.790670 8.116390 2.463728 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132613 43 H 4.146392 2.796505 2.086430 5.127208 12.455686 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622930 1.516484 0.000000 15 C 4.630251 4.123137 2.682665 1.560883 0.000000 16 C 5.026556 5.057882 3.890900 2.586397 1.481529 17 C 5.719019 5.739030 4.980638 3.820038 2.454193 18 C 6.263742 5.854404 5.294661 4.365485 2.817868 19 C 5.707028 4.907964 4.480966 3.867361 2.423165 20 C 4.783776 3.852633 3.153200 2.665936 1.471834 21 C 5.472008 4.789832 2.596756 1.469787 1.577284 22 C 6.610816 6.175821 3.881170 2.616053 2.671885 23 C 8.507180 8.406349 6.082098 4.783935 4.869878 24 C 8.797543 8.378412 6.036682 4.829440 4.723298 25 C 10.196596 9.648356 7.316123 6.184784 5.964255 26 C 11.282983 10.873924 8.500899 7.331640 7.179959 27 C 12.574871 12.065480 9.705305 8.582908 8.358600 28 C 12.881696 12.164962 9.877317 8.846301 8.505876 29 C 11.953043 11.092769 8.887799 7.932510 7.518585 30 C 10.587874 9.788095 7.558167 6.561169 6.185727 31 C 14.280693 13.503674 11.239653 10.244334 9.867922 32 H 1.080353 3.137420 4.463948 4.873998 5.392674 33 H 3.152722 1.080370 2.872472 4.071821 4.445242 34 H 5.138988 5.499966 4.171089 2.766606 2.224231 35 H 7.326234 6.901937 6.326202 5.358630 3.800609 36 H 5.939898 4.879429 2.758617 2.181522 2.210481 37 H 9.280012 9.329197 7.023245 5.722632 5.843321 38 H 11.212583 10.991827 8.604055 7.386347 7.348705 39 H 13.428757 13.007765 10.623916 9.478289 9.295995 40 H 12.381851 11.370874 9.270686 8.414857 7.923493 41 H 9.910547 8.973192 6.840502 5.934988 5.484253 42 H 4.145062 2.665479 1.087030 2.177597 2.911989 43 H 3.901816 3.166325 1.093321 2.117277 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635686 3.734915 4.063575 3.637942 2.650373 22 C 3.088578 4.138889 4.660656 4.591153 3.875185 23 C 4.716150 5.576518 6.321748 6.624452 6.135231 24 C 4.820876 5.567786 6.005786 6.185752 5.770229 25 C 6.076414 6.648215 6.898237 7.102496 6.836214 26 C 7.140243 7.693701 8.057620 8.377770 8.136470 27 C 8.348546 8.798989 9.029687 9.349506 9.199811 28 C 8.633517 8.990511 8.995592 9.219233 9.149832 29 C 7.788432 8.125133 7.983406 8.086694 8.024891 30 C 6.478284 6.915292 6.869524 6.946732 6.785748 31 C 9.999536 10.284671 10.206438 10.434254 10.433357 32 H 5.545060 6.156638 6.827282 6.427585 5.617457 33 H 5.554097 6.156222 6.029393 4.912748 3.902641 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304131 2.190350 1.088585 2.162414 3.331264 36 H 3.477798 4.390902 4.382185 3.706157 2.727276 37 H 5.538452 6.342155 7.176942 7.585800 7.140503 38 H 7.184754 7.807773 8.355492 8.744928 8.444656 39 H 9.206415 9.654476 9.957271 10.338531 10.192706 40 H 8.290589 8.543208 8.221424 8.237821 8.248006 41 H 5.938905 6.356785 6.161798 6.096961 5.930118 42 H 4.315949 5.255401 5.274480 4.259538 2.958189 43 H 4.670283 5.864428 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306154 5.207696 4.267530 2.792415 29 C 6.488306 5.517898 4.955747 3.765187 2.422327 30 C 5.126404 4.131517 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297421 7.325424 9.051926 9.463192 10.891760 33 H 5.004946 6.456870 8.791495 8.601552 9.775745 34 H 2.958480 3.054348 4.257482 4.664570 6.008176 35 H 4.881908 5.286511 6.702456 6.299611 7.006776 36 H 1.085501 2.132697 4.487601 3.914775 4.949087 37 H 4.931516 3.482873 1.080120 2.213061 2.945915 38 H 6.298196 4.843568 2.718603 2.735294 2.162833 39 H 8.231048 6.870096 5.065385 4.654242 3.406311 40 H 6.949419 6.155291 5.899372 4.635142 3.406684 41 H 4.468941 3.733069 4.043127 2.677196 2.147317 42 H 2.751395 4.143581 6.477006 6.201733 7.348504 43 H 3.087607 4.117351 6.093128 6.141654 7.420862 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915174 13.234548 13.615055 12.741035 11.366014 33 H 11.059397 12.181459 12.161591 11.015834 9.766586 34 H 6.925940 8.205664 8.662960 7.960864 6.633936 35 H 8.109561 8.965514 8.855027 7.866402 6.879942 36 H 6.272914 7.337064 7.316469 6.227082 4.935413 37 H 2.908884 4.244455 5.283860 5.315217 4.317217 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615404 9.730275 9.748839 8.657947 7.388631 43 H 8.523282 9.739196 9.983639 9.070153 7.753180 31 32 33 34 35 31 C 0.000000 32 H 15.027482 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059068 5.528194 6.130956 0.000000 35 H 9.979571 7.856856 7.020263 4.186049 0.000000 36 H 8.635652 6.863080 4.858800 3.969496 5.130505 37 H 6.626114 9.746421 9.768508 4.951921 7.499830 38 H 4.586282 11.770465 11.275039 6.809545 8.467652 39 H 2.674206 14.048231 13.162629 8.982868 9.873270 40 H 2.674191 13.215128 11.196219 8.583153 8.042516 41 H 4.599868 10.737693 8.880632 6.245183 6.215617 42 H 11.057469 5.194264 2.568160 4.799965 6.248140 43 H 11.346122 4.809644 3.514658 4.755905 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626166 2.241165 0.000000 39 H 8.338158 4.694482 2.459338 0.000000 40 H 6.546339 6.338270 4.959182 4.301983 0.000000 41 H 4.127289 4.792593 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849607 10.700950 8.920997 43 H 3.241997 6.968889 8.559595 10.612422 9.504781 41 42 43 41 H 0.000000 42 H 6.565917 0.000000 43 H 7.118397 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277760 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972552804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000086 0.000062 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3248 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2432 2019. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000000171 -0.000001002 2 9 0.000000290 0.000001503 -0.000000043 3 9 0.000000348 0.000001344 0.000000982 4 8 0.000000083 0.000000864 -0.000000808 5 1 0.000000105 0.000001266 -0.000000968 6 7 0.000000382 0.000002543 0.000000217 7 7 0.000000251 0.000001895 -0.000000608 8 7 0.000000267 0.000001636 0.000000070 9 7 -0.000000091 -0.000000725 -0.000000085 10 7 -0.000000472 -0.000003710 0.000000622 11 6 0.000000315 0.000002406 -0.000000392 12 6 0.000000312 0.000001998 0.000000251 13 6 0.000000137 0.000000939 -0.000000028 14 6 0.000000066 0.000000898 -0.000000159 15 6 0.000000163 0.000000673 0.000000208 16 6 0.000000128 0.000001126 -0.000000141 17 6 0.000000138 0.000001163 0.000000155 18 6 0.000000304 0.000001326 0.000000904 19 6 0.000000194 0.000001169 0.000001105 20 6 0.000000126 0.000001119 0.000000833 21 6 0.000000048 0.000000314 0.000000036 22 6 -0.000000006 -0.000000151 -0.000000288 23 6 -0.000000181 -0.000000843 -0.000001014 24 6 -0.000000229 -0.000001068 -0.000000374 25 6 -0.000000269 -0.000001652 -0.000000189 26 6 -0.000000344 -0.000002007 -0.000000597 27 6 -0.000000395 -0.000002562 -0.000000400 28 6 -0.000000378 -0.000002685 0.000000267 29 6 -0.000000281 -0.000002331 0.000000611 30 6 -0.000000230 -0.000001749 0.000000414 31 6 -0.000000487 -0.000003245 0.000000497 32 1 0.000000385 0.000002801 -0.000000728 33 1 0.000000337 0.000001876 0.000000804 34 1 0.000000113 0.000001004 -0.000000603 35 1 0.000000246 0.000001111 0.000001093 36 1 0.000000017 0.000000054 0.000000469 37 1 -0.000000232 -0.000001017 -0.000001348 38 1 -0.000000376 -0.000001932 -0.000001080 39 1 -0.000000494 -0.000002870 -0.000000675 40 1 -0.000000253 -0.000002409 0.000001125 41 1 -0.000000140 -0.000001475 0.000000714 42 1 0.000000136 0.000000820 0.000000473 43 1 0.000000106 0.000000756 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000037 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 45 DE= -2.32D-11 DEPred=-3.48D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00007 0.00186 0.00279 0.00479 0.00840 Eigenvalues --- 0.01224 0.01492 0.01533 0.01720 0.01798 Eigenvalues --- 0.01817 0.01875 0.01965 0.02009 0.02077 Eigenvalues --- 0.02098 0.02144 0.02158 0.02168 0.02182 Eigenvalues --- 0.02190 0.02205 0.02218 0.02241 0.02359 Eigenvalues --- 0.02454 0.02499 0.02525 0.02573 0.02696 Eigenvalues --- 0.03187 0.03626 0.04386 0.05066 0.05814 Eigenvalues --- 0.05855 0.05973 0.06625 0.06718 0.07248 Eigenvalues --- 0.08046 0.08545 0.09170 0.10358 0.12548 Eigenvalues --- 0.12874 0.14612 0.15791 0.15842 0.15955 Eigenvalues --- 0.15987 0.16000 0.16006 0.16018 0.16102 Eigenvalues --- 0.16406 0.17019 0.18049 0.19829 0.21026 Eigenvalues --- 0.22008 0.22460 0.22779 0.22844 0.23692 Eigenvalues --- 0.23897 0.24164 0.24574 0.24702 0.24931 Eigenvalues --- 0.25067 0.25983 0.26342 0.27062 0.27965 Eigenvalues --- 0.29734 0.29905 0.30524 0.31471 0.32556 Eigenvalues --- 0.33066 0.33476 0.34254 0.34514 0.34986 Eigenvalues --- 0.35055 0.35174 0.35289 0.35348 0.35433 Eigenvalues --- 0.35457 0.35469 0.35587 0.35666 0.35918 Eigenvalues --- 0.36051 0.36096 0.37276 0.40163 0.42000 Eigenvalues --- 0.42509 0.42998 0.45761 0.45962 0.46571 Eigenvalues --- 0.46631 0.47745 0.48135 0.49282 0.50048 Eigenvalues --- 0.50529 0.51064 0.51974 0.52279 0.53718 Eigenvalues --- 0.55158 0.56838 0.57045 0.59070 0.62341 Eigenvalues --- 0.65060 0.67186 1.29732 Eigenvalue 1 is 6.52D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50114 0.49716 0.47809 0.47410 0.06240 D92 D24 D25 D90 D23 1 0.06200 -0.06054 -0.05869 0.05804 -0.05553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.89545381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50469 0.49531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 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2.51848 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 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-2.48408 -0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22963 -0.00000 0.00000 0.00001 0.00002 1.22964 D58 -2.04925 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00000 0.00001 0.00001 0.50814 D69 0.50613 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00001 0.00000 -2.43522 D71 -0.27039 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 0.00000 0.00000 -0.00001 -0.00001 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11292 -0.00000 0.00000 -0.00002 -0.00001 -0.11293 D76 3.01544 -0.00000 0.00001 -0.00002 -0.00001 3.01543 D77 1.20663 -0.00000 0.00000 -0.00002 -0.00001 1.20662 D78 -1.94820 -0.00000 0.00000 -0.00002 -0.00001 -1.94821 D79 -2.73019 -0.00000 0.00000 -0.00001 -0.00001 -2.73020 D80 0.39816 -0.00000 0.00000 -0.00001 -0.00001 0.39815 D81 0.00819 0.00000 -0.00000 0.00000 -0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13233 -0.00000 -0.00001 -0.00000 -0.00001 -3.13234 D84 0.00326 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D85 -3.05900 -0.00000 -0.00005 -0.00000 -0.00005 -3.05905 D86 0.08391 -0.00000 -0.00005 -0.00000 -0.00005 0.08386 D87 0.08885 -0.00000 -0.00005 -0.00000 -0.00006 0.08879 D88 -3.05143 -0.00000 -0.00005 -0.00000 -0.00006 -3.05149 D89 -3.13538 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 -0.00001 -0.00000 -0.00001 0.01192 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00001 0.00000 -0.00001 -3.13098 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00001 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.868169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646316 5.301167 7.296624 2 9 0 -1.111851 7.921439 3.842694 3 9 0 3.888676 9.620259 3.883434 4 8 0 3.115065 5.624582 4.903693 5 1 0 3.257111 5.387646 3.965583 6 7 0 5.256367 7.457090 0.950231 7 7 0 4.349504 6.053178 2.457966 8 7 0 4.951255 7.088491 3.082105 9 7 0 2.054179 7.542689 8.479312 10 7 0 -0.390738 9.413258 15.446699 11 6 0 4.555728 6.320168 1.180936 12 6 0 5.483453 7.914705 2.169797 13 6 0 4.939469 7.173633 4.534502 14 6 0 3.539695 6.927059 5.063234 15 6 0 2.419468 8.005472 4.927337 16 6 0 1.063556 7.509388 4.595170 17 6 0 0.117149 8.360214 4.154970 18 6 0 0.345684 9.791535 4.256682 19 6 0 1.633330 10.180039 4.202794 20 6 0 2.658841 9.344523 4.365251 21 6 0 3.075373 7.577885 6.296564 22 6 0 2.296017 6.917897 7.364737 23 6 0 1.008624 5.522750 8.872122 24 6 0 1.323594 6.765068 9.351142 25 6 0 0.953259 7.318337 10.667589 26 6 0 0.296775 6.535716 11.627022 27 6 0 -0.052120 7.069638 12.857134 28 6 0 0.257853 8.404605 13.144285 29 6 0 0.916734 9.196120 12.197383 30 6 0 1.259958 8.651474 10.969000 31 6 0 -0.101449 8.963272 14.419636 32 1 0 4.187706 5.672902 0.398141 33 1 0 6.011199 8.818548 2.437660 34 1 0 0.834425 6.458587 4.722414 35 1 0 -0.485716 10.427515 4.555547 36 1 0 3.702615 8.371871 6.689584 37 1 0 0.444436 4.734130 9.347969 38 1 0 0.058232 5.498434 11.419072 39 1 0 -0.559671 6.460523 13.596438 40 1 0 1.154521 10.228819 12.426591 41 1 0 1.769716 9.255050 10.227691 42 1 0 5.325962 8.148602 4.820320 43 1 0 5.584702 6.391722 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826294 4.926265 4.195812 0.000000 5 H 3.701078 5.052033 4.280261 0.977940 0.000000 6 N 7.612962 7.009719 3.892757 4.855216 4.167970 7 N 5.593332 5.935847 3.868900 2.772926 1.977161 8 N 5.646178 6.167135 2.860254 2.972004 2.558033 9 N 2.567007 5.627204 5.366914 4.194003 5.144415 10 N 9.353214 11.721709 12.331478 11.738812 12.701512 11 C 6.848700 6.463009 4.317297 4.051946 3.210960 12 C 6.916542 6.804165 2.896339 4.281134 3.816736 13 C 4.688316 6.136472 2.741174 2.421634 2.518680 14 C 3.349096 4.910743 2.960919 1.379207 1.911671 15 C 3.677574 3.695095 2.419885 2.480534 2.911980 16 C 3.537471 2.338462 3.597728 2.802921 3.116064 17 C 4.643933 1.341820 3.985707 4.126956 4.327978 18 C 5.576406 2.406877 3.566712 5.044957 5.287285 19 C 5.777140 3.573089 2.345619 4.841382 5.065566 20 C 5.095771 4.064032 1.349323 3.786293 4.021758 21 C 2.868061 4.865425 3.264345 2.399387 3.203693 22 C 1.743723 5.002544 4.686021 2.898317 3.849626 23 C 1.714043 5.961986 7.069038 4.493984 5.398896 24 C 2.543265 6.132829 6.680389 4.928476 5.885578 25 C 3.989074 7.155949 7.742111 6.384725 7.345216 26 C 4.700820 8.031202 9.076305 7.346841 8.293329 27 C 6.077125 9.116398 10.127331 8.681962 9.635341 28 C 6.764192 9.414304 10.021180 9.154209 10.116628 29 C 6.302411 8.691421 8.839349 8.413469 9.367197 30 C 4.985998 7.546037 7.619315 7.027905 7.980542 31 C 8.197743 10.676049 11.285578 10.585177 11.547824 32 H 7.361109 6.708664 5.274307 4.631727 3.697840 33 H 7.418471 7.315516 2.690373 4.966924 4.657321 34 H 2.936894 2.588791 4.475322 2.435106 2.754834 35 H 6.191810 2.679668 4.498744 6.012902 6.305322 36 H 3.745142 5.611307 3.076942 3.328997 4.065004 37 H 2.444189 6.548971 8.099271 5.260870 6.108053 38 H 4.422160 8.039997 9.404658 7.197937 8.111696 39 H 6.774816 9.877991 11.140654 9.474507 10.415002 40 H 7.130230 9.172989 8.990633 9.035304 9.972287 41 H 4.923370 7.130928 6.698729 6.582949 7.508872 42 H 5.270651 6.515581 2.260380 3.356441 3.554378 43 H 4.715432 6.956767 3.797978 2.586355 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613908 6.142409 0.000000 10 N 15.680051 14.229098 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901288 12.349213 14 C 4.488283 2.864765 2.437915 3.775626 11.377427 15 C 4.915902 3.692463 3.264304 3.600574 10.978894 16 C 5.555896 4.181584 4.192937 4.008616 11.112848 17 C 6.123524 5.110291 5.112426 4.808365 11.352093 18 C 6.363730 5.765524 5.467848 5.080046 11.220602 19 C 5.578531 5.239562 4.671427 5.041957 11.450337 20 C 4.687420 4.162815 3.462846 4.531856 11.493614 21 C 5.775345 4.322381 3.753823 2.410076 9.955275 22 C 7.085216 5.388966 5.041857 1.300434 8.874886 23 C 9.194638 7.251499 7.177757 2.308169 7.766552 24 C 9.301661 7.561666 7.250197 1.377874 6.863503 25 C 10.628408 8.974020 8.577667 2.459861 5.388405 26 C 11.808486 10.036386 9.746042 3.743066 4.831445 27 C 13.042411 11.337997 10.981134 4.881147 3.508998 28 C 13.212792 11.681962 11.180682 5.072638 2.595990 29 C 12.180110 10.794362 10.188609 4.225123 3.509229 30 C 10.852354 9.419880 8.847130 2.838792 4.832691 31 C 14.573937 13.090500 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153087 3.226285 2.128824 7.333988 14.511154 34 H 5.897452 4.200935 4.476123 4.096018 11.191131 35 H 7.402246 6.849381 6.548340 5.492651 10.938690 36 H 6.015908 4.868408 4.027415 2.570605 9.722505 37 H 10.054412 8.028798 8.069417 3.351693 7.732158 38 H 11.851311 9.951090 9.796682 4.099387 5.634643 39 H 13.955142 12.179142 11.887634 5.847074 3.488646 40 H 12.498579 11.270199 10.563914 4.858569 3.489129 41 H 10.072769 8.790673 8.116377 2.463723 5.650720 42 H 3.932000 3.305297 2.070177 4.945697 12.132599 43 H 4.146391 2.796500 2.086430 5.127196 12.455658 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058679 3.622929 1.516484 0.000000 15 C 4.630268 4.123138 2.682663 1.560882 0.000000 16 C 5.026580 5.057886 3.890902 2.586398 1.481530 17 C 5.719061 5.739042 4.980642 3.820039 2.454194 18 C 6.263791 5.854421 5.294663 4.365485 2.817868 19 C 5.707069 4.907979 4.480967 3.867359 2.423162 20 C 4.783802 3.852639 3.153200 2.665936 1.471835 21 C 5.472015 4.789833 2.596755 1.469787 1.577284 22 C 6.610822 6.175821 3.881168 2.616054 2.671886 23 C 8.507184 8.406349 6.082098 4.783936 4.869879 24 C 8.797550 8.378413 6.036679 4.829441 4.723303 25 C 10.196603 9.648357 7.316117 6.184784 5.964262 26 C 11.282989 10.873929 8.500904 7.331643 7.179957 27 C 12.574878 12.065483 9.705307 8.582910 8.358601 28 C 12.881705 12.164961 9.877306 8.846300 8.505887 29 C 11.953053 11.092765 8.887778 7.932506 7.518605 30 C 10.587884 9.788091 7.558147 6.561165 6.185748 31 C 14.280702 13.503672 11.239641 10.244333 9.867935 32 H 1.080353 3.137420 4.463948 4.874004 5.392696 33 H 3.152722 1.080371 2.872473 4.071818 4.445235 34 H 5.139000 5.499962 4.171089 2.766606 2.224232 35 H 7.326285 6.901956 6.326201 5.358626 3.800607 36 H 5.939907 4.879432 2.758616 2.181523 2.210482 37 H 9.280015 9.329196 7.023244 5.722633 5.843323 38 H 11.212589 10.991837 8.604073 7.386355 7.348694 39 H 13.428764 13.007771 10.623923 9.478293 9.295991 40 H 12.381862 11.370866 9.270656 8.414850 7.923520 41 H 9.910559 8.973184 6.840470 5.934980 5.484285 42 H 4.145063 2.665480 1.087030 2.177596 2.911983 43 H 3.901812 3.166326 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637934 2.650373 22 C 3.088579 4.138882 4.660644 4.591144 3.875186 23 C 4.716150 5.576510 6.321734 6.624442 6.135231 24 C 4.820882 5.567783 6.005776 6.185746 5.770232 25 C 6.076425 6.648218 6.898231 7.102494 6.836220 26 C 7.140233 7.693674 8.057584 8.377746 8.136465 27 C 8.348542 8.798971 9.029660 9.349489 9.199809 28 C 8.633535 8.990526 8.995598 9.219239 9.149843 29 C 7.788470 8.125176 7.983443 8.086722 8.024915 30 C 6.478321 6.915335 6.869561 6.946760 6.785772 31 C 9.999557 10.284689 10.206448 10.434263 10.433370 32 H 5.545092 6.156691 6.827343 6.427636 5.617489 33 H 5.554091 6.156221 6.029395 4.912748 3.902635 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477799 4.390897 4.382174 3.706149 2.727277 37 H 5.538453 6.342149 7.176929 7.585791 7.140504 38 H 7.184723 7.807717 8.355429 8.744886 8.444641 39 H 9.206400 9.654441 9.957227 10.338501 10.192698 40 H 8.290641 8.543275 8.221487 8.237869 8.248040 41 H 5.938964 6.356859 6.161870 6.097015 5.930156 42 H 4.315946 5.255397 5.274474 4.259530 2.958183 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422328 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726772 6.621507 5.705478 4.230375 32 H 6.297431 7.325432 9.051932 9.463202 10.891771 33 H 5.004944 6.456867 8.791493 8.601550 9.775742 34 H 2.958484 3.054356 4.257490 4.664584 6.008195 35 H 4.881893 5.286492 6.702432 6.299591 7.006761 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298202 4.843572 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065385 4.654242 3.406311 40 H 6.949414 6.155289 5.899375 4.635143 3.406684 41 H 4.468935 3.733066 4.043129 2.677195 2.147317 42 H 2.751393 4.143580 6.477006 6.201731 7.348499 43 H 3.087603 4.117347 6.093126 6.141646 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915182 13.234557 13.615070 12.741053 11.366031 33 H 11.059400 12.181460 12.161585 11.015822 9.766574 34 H 6.925939 8.205670 8.662987 7.960907 6.633979 35 H 8.109509 8.965472 8.855025 7.866439 6.879977 36 H 6.272918 7.337065 7.316462 6.227067 4.935398 37 H 2.908882 4.244456 5.283863 5.315222 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615411 9.730278 9.748828 8.657923 7.388608 43 H 8.523287 9.739194 9.983616 9.070112 7.753140 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059097 5.528212 6.130946 0.000000 35 H 9.979575 7.856923 7.020265 4.186049 0.000000 36 H 8.635644 6.863090 4.858800 3.969500 5.130488 37 H 6.626118 9.746425 9.768505 4.951930 7.499808 38 H 4.586282 11.770468 11.275049 6.809523 8.467567 39 H 2.674206 14.048238 13.162634 8.982862 9.873207 40 H 2.674191 13.215151 11.196201 8.583208 8.042586 41 H 4.599869 10.737715 8.880614 6.245243 6.215695 42 H 11.057456 5.194265 2.568160 4.799962 6.248131 43 H 11.346096 4.809639 3.514662 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626177 2.241156 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546319 6.338276 4.959182 4.301983 0.000000 41 H 4.127264 4.792598 4.296595 4.958214 2.482308 42 H 2.485810 7.482481 8.849627 10.700959 8.920963 43 H 3.241990 6.968886 8.559621 10.612431 9.504726 41 42 43 41 H 0.000000 42 H 6.565879 0.000000 43 H 7.118339 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962138615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000016 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2090. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3275 2677. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000032 -0.000000080 -0.000001082 2 9 0.000000140 0.000001425 -0.000000098 3 9 0.000000104 0.000001202 0.000001032 4 8 0.000000064 0.000000714 -0.000000809 5 1 0.000000105 0.000001282 -0.000000843 6 7 0.000000358 0.000002495 0.000000176 7 7 0.000000203 0.000001892 -0.000000470 8 7 0.000000225 0.000001535 -0.000000159 9 7 -0.000000116 -0.000000612 0.000000024 10 7 -0.000000528 -0.000003677 0.000000679 11 6 0.000000383 0.000002478 -0.000000477 12 6 0.000000325 0.000002129 0.000000465 13 6 0.000000192 0.000000967 0.000000018 14 6 0.000000194 0.000000874 -0.000000217 15 6 0.000000002 0.000000965 0.000000132 16 6 0.000000236 0.000001018 -0.000000103 17 6 0.000000230 0.000001376 0.000000279 18 6 0.000000070 0.000001120 0.000000788 19 6 0.000000378 0.000001310 0.000001094 20 6 0.000000467 0.000001080 0.000000880 21 6 0.000000019 0.000000180 0.000000118 22 6 -0.000000055 -0.000000295 -0.000000372 23 6 -0.000000245 -0.000000863 -0.000000927 24 6 -0.000000120 -0.000001071 -0.000000463 25 6 -0.000000228 -0.000001614 -0.000000211 26 6 -0.000000373 -0.000002073 -0.000000533 27 6 -0.000000412 -0.000002625 -0.000000382 28 6 -0.000000381 -0.000002672 0.000000250 29 6 -0.000000292 -0.000002282 0.000000616 30 6 -0.000000218 -0.000001729 0.000000428 31 6 -0.000000398 -0.000003296 0.000000367 32 1 0.000000332 0.000002823 -0.000000695 33 1 0.000000341 0.000001837 0.000000787 34 1 0.000000097 0.000001036 -0.000000579 35 1 0.000000230 0.000001136 0.000001089 36 1 0.000000031 0.000000060 0.000000405 37 1 -0.000000258 -0.000001034 -0.000001408 38 1 -0.000000355 -0.000001916 -0.000001054 39 1 -0.000000461 -0.000002881 -0.000000685 40 1 -0.000000290 -0.000002407 0.000001082 41 1 -0.000000189 -0.000001442 0.000000722 42 1 0.000000187 0.000000839 0.000000437 43 1 0.000000036 0.000000796 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000039 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 46 DE= -4.09D-12 DEPred=-2.87D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00149 0.00255 0.00453 0.00795 Eigenvalues --- 0.01047 0.01490 0.01526 0.01702 0.01783 Eigenvalues --- 0.01805 0.01875 0.01970 0.02009 0.02075 Eigenvalues --- 0.02098 0.02145 0.02152 0.02173 0.02186 Eigenvalues --- 0.02190 0.02206 0.02219 0.02243 0.02358 Eigenvalues --- 0.02447 0.02500 0.02523 0.02566 0.02692 Eigenvalues --- 0.03218 0.03549 0.04431 0.05032 0.05764 Eigenvalues --- 0.05821 0.05970 0.06631 0.06763 0.07266 Eigenvalues --- 0.07763 0.08482 0.09059 0.09502 0.12176 Eigenvalues --- 0.12902 0.14539 0.15768 0.15882 0.15975 Eigenvalues --- 0.15991 0.16000 0.16007 0.16022 0.16090 Eigenvalues --- 0.16336 0.16941 0.18075 0.19618 0.21042 Eigenvalues --- 0.22021 0.22345 0.22836 0.22892 0.23776 Eigenvalues --- 0.23918 0.24139 0.24574 0.24714 0.24851 Eigenvalues --- 0.25060 0.25943 0.26335 0.26944 0.27929 Eigenvalues --- 0.29379 0.29951 0.30555 0.31346 0.32653 Eigenvalues --- 0.33269 0.33615 0.34268 0.34531 0.34991 Eigenvalues --- 0.35016 0.35129 0.35285 0.35341 0.35431 Eigenvalues --- 0.35458 0.35479 0.35580 0.35669 0.35921 Eigenvalues --- 0.36060 0.36134 0.37332 0.40178 0.42026 Eigenvalues --- 0.42513 0.43608 0.45767 0.45925 0.46564 Eigenvalues --- 0.46659 0.47398 0.48113 0.49070 0.50297 Eigenvalues --- 0.50551 0.51294 0.52058 0.52301 0.53712 Eigenvalues --- 0.55203 0.56705 0.56842 0.58924 0.62161 Eigenvalues --- 0.64897 0.66861 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.73346659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67830 0.32170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.06664 D55 -2.48407 0.00000 -0.00000 0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 -0.00001 0.00000 -0.00001 1.22964 D58 -2.04923 -0.00000 -0.00000 -0.00000 -0.00001 -2.04924 D59 -0.20644 0.00000 -0.00000 0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 -0.00000 0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 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0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.323727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646318 5.301166 7.296626 2 9 0 -1.111846 7.921447 3.842692 3 9 0 3.888686 9.620256 3.883442 4 8 0 3.115062 5.624581 4.903694 5 1 0 3.257104 5.387645 3.965583 6 7 0 5.256359 7.457093 0.950230 7 7 0 4.349492 6.053181 2.457964 8 7 0 4.951252 7.088488 3.082104 9 7 0 2.054182 7.542688 8.479314 10 7 0 -0.390750 9.413259 15.446695 11 6 0 4.555714 6.320174 1.180934 12 6 0 5.483452 7.914701 2.169797 13 6 0 4.939471 7.173626 4.534502 14 6 0 3.539697 6.927056 5.063235 15 6 0 2.419472 8.005473 4.927340 16 6 0 1.063559 7.509392 4.595173 17 6 0 0.117155 8.360220 4.154969 18 6 0 0.345694 9.791541 4.256677 19 6 0 1.633341 10.180042 4.202793 20 6 0 2.658849 9.344523 4.365254 21 6 0 3.075377 7.577883 6.296566 22 6 0 2.296020 6.917896 7.364738 23 6 0 1.008625 5.522749 8.872123 24 6 0 1.323596 6.765067 9.351143 25 6 0 0.953260 7.318336 10.667590 26 6 0 0.296793 6.535709 11.627029 27 6 0 -0.052105 7.069632 12.857140 28 6 0 0.257848 8.404605 13.144283 29 6 0 0.916713 9.196126 12.197375 30 6 0 1.259940 8.651479 10.968993 31 6 0 -0.101457 8.963273 14.419633 32 1 0 4.187684 5.672914 0.398138 33 1 0 6.011206 8.818540 2.437662 34 1 0 0.834425 6.458592 4.722419 35 1 0 -0.485706 10.427523 4.555538 36 1 0 3.702622 8.371867 6.689586 37 1 0 0.444435 4.734130 9.347969 38 1 0 0.058268 5.498422 11.419086 39 1 0 -0.559642 6.460511 13.596450 40 1 0 1.154484 10.228830 12.426577 41 1 0 1.769684 9.255060 10.227679 42 1 0 5.325968 8.148593 4.820321 43 1 0 5.584700 6.391711 4.943940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701075 5.052027 4.280261 0.977940 0.000000 6 N 7.612959 7.009708 3.892754 4.855217 4.167971 7 N 5.593329 5.935833 3.868896 2.772925 1.977161 8 N 5.646176 6.167128 2.860252 2.972004 2.558034 9 N 2.567007 5.627206 5.366911 4.194002 5.144414 10 N 9.353213 11.721705 12.331474 11.738810 12.701509 11 C 6.848696 6.462992 4.317293 4.051947 3.210960 12 C 6.916541 6.804159 2.896338 4.281135 3.816737 13 C 4.688314 6.136471 2.741172 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911980 16 C 3.537473 2.338462 3.597729 2.802921 3.116061 17 C 4.643938 1.341820 3.985708 4.126955 4.327973 18 C 5.576412 2.406877 3.566712 5.044957 5.287281 19 C 5.777145 3.573090 2.345619 4.841383 5.065564 20 C 5.095772 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743722 5.002547 4.686018 2.898315 3.849624 23 C 1.714043 5.961990 7.069035 4.493982 5.398893 24 C 2.543265 6.132832 6.680385 4.928474 5.885575 25 C 3.989074 7.155951 7.742108 6.384723 7.345214 26 C 4.700820 8.031216 9.076302 7.346838 8.293325 27 C 6.077124 9.116409 10.127328 8.681960 9.635338 28 C 6.764191 9.414303 10.021176 9.154207 10.116626 29 C 6.302411 8.691408 8.839343 8.413468 9.367195 30 C 4.985998 7.546024 7.619309 7.027905 7.980541 31 C 8.197742 10.676046 11.285574 10.585176 11.547822 32 H 7.361105 6.708642 5.274301 4.631727 3.697840 33 H 7.418470 7.315515 2.690375 4.966925 4.657323 34 H 2.936894 2.588790 4.475323 2.435106 2.754833 35 H 6.191819 2.679667 4.498744 6.012903 6.305318 36 H 3.745142 5.611308 3.076937 3.328997 4.065004 37 H 2.444190 6.548975 8.099268 5.260868 6.108049 38 H 4.422160 8.040022 9.404656 7.197933 8.111691 39 H 6.774816 9.878008 11.140652 9.474504 10.414998 40 H 7.130229 9.172968 8.990627 9.035305 9.972286 41 H 4.923370 7.130904 6.698722 6.582950 7.508872 42 H 5.270650 6.515582 2.260380 3.356441 3.554378 43 H 4.715429 6.956764 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680048 14.229096 13.668382 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595477 13 C 3.609401 2.432176 1.454939 4.901289 12.349217 14 C 4.488282 2.864763 2.437915 3.775626 11.377428 15 C 4.915898 3.692458 3.264302 3.600572 10.978891 16 C 5.555890 4.181575 4.192934 4.008615 11.112842 17 C 6.123513 5.110277 5.112420 4.808366 11.352090 18 C 6.363715 5.765510 5.467841 5.080052 11.220603 19 C 5.578519 5.239550 4.671422 5.041961 11.450338 20 C 4.687413 4.162807 3.462843 4.531855 11.493612 21 C 5.775342 4.322378 3.753822 2.410076 9.955275 22 C 7.085214 5.388963 5.041856 1.300434 8.874886 23 C 9.194635 7.251496 7.177755 2.308169 7.766551 24 C 9.301659 7.561663 7.250196 1.377874 6.863502 25 C 10.628405 8.974017 8.577667 2.459861 5.388405 26 C 11.808483 10.036382 9.746040 3.743065 4.831445 27 C 13.042409 11.337994 10.981132 4.881147 3.508998 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180108 10.794360 10.188612 4.225124 3.509229 30 C 10.852352 9.419879 8.847132 2.838793 4.832691 31 C 14.573935 13.090497 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168219 33 H 2.153088 3.226285 2.128824 7.333989 14.511157 34 H 5.897450 4.200930 4.476122 4.096014 11.191122 35 H 7.402230 6.849367 6.548334 5.492660 10.938695 36 H 6.015905 4.868406 4.027414 2.570606 9.722507 37 H 10.054410 8.028795 8.069415 3.351693 7.732156 38 H 11.851307 9.951085 9.796677 4.099385 5.634643 39 H 13.955139 12.179137 11.887631 5.847073 3.488646 40 H 12.498577 11.270198 10.563918 4.858570 3.489129 41 H 10.072767 8.790672 8.116381 2.463724 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132604 43 H 4.146392 2.796502 2.086430 5.127199 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630261 4.123137 2.682664 1.560882 0.000000 16 C 5.026571 5.057883 3.890901 2.586398 1.481530 17 C 5.719045 5.739037 4.980641 3.820039 2.454193 18 C 6.263773 5.854414 5.294662 4.365485 2.817868 19 C 5.707054 4.907973 4.480967 3.867359 2.423163 20 C 4.783793 3.852636 3.153200 2.665936 1.471834 21 C 5.472012 4.789832 2.596755 1.469787 1.577284 22 C 6.610818 6.175820 3.881168 2.616053 2.671886 23 C 8.507180 8.406348 6.082097 4.783935 4.869879 24 C 8.797546 8.378412 6.036679 4.829440 4.723302 25 C 10.196599 9.648356 7.316118 6.184784 5.964261 26 C 11.282985 10.873927 8.500902 7.331641 7.179958 27 C 12.574874 12.065481 9.705305 8.582909 8.358602 28 C 12.881701 12.164961 9.877309 8.846300 8.505885 29 C 11.953049 11.092767 8.887784 7.932507 7.518600 30 C 10.587880 9.788092 7.558153 6.561166 6.185743 31 C 14.280698 13.503673 11.239644 10.244333 9.867932 32 H 1.080353 3.137420 4.463947 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138995 5.499963 4.171089 2.766606 2.224232 35 H 7.326266 6.901948 6.326202 5.358628 3.800608 36 H 5.939904 4.879431 2.758616 2.181523 2.210482 37 H 9.280011 9.329195 7.023244 5.722632 5.843322 38 H 11.212585 10.991832 8.604066 7.386351 7.348698 39 H 13.428760 13.007769 10.623920 9.478291 9.295993 40 H 12.381859 11.370870 9.270665 8.414853 7.923513 41 H 9.910555 8.973187 6.840481 5.934983 5.484276 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063570 3.637937 2.650373 22 C 3.088579 4.138885 4.660649 4.591148 3.875186 23 C 4.716150 5.576514 6.321740 6.624447 6.135231 24 C 4.820881 5.567786 6.005782 6.185750 5.770232 25 C 6.076423 6.648220 6.898237 7.102498 6.836220 26 C 7.140237 7.693685 8.057600 8.377757 8.136468 27 C 8.348545 8.798980 9.029673 9.349498 9.199811 28 C 8.633531 8.990525 8.995601 9.219241 9.149841 29 C 7.788460 8.125166 7.983436 8.086717 8.024909 30 C 6.478311 6.915325 6.869554 6.946755 6.785766 31 C 9.999552 10.284687 10.206451 10.434264 10.433368 32 H 5.545080 6.156671 6.827320 6.427618 5.617478 33 H 5.554092 6.156220 6.029393 4.912746 3.902636 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390899 4.382178 3.706152 2.727276 37 H 5.538453 6.342152 7.176936 7.585795 7.140504 38 H 7.184734 7.807737 8.355452 8.744902 8.444647 39 H 9.206406 9.654455 9.957246 10.338514 10.192702 40 H 8.290627 8.543257 8.221473 8.237858 8.248032 41 H 5.938947 6.356838 6.161852 6.097002 5.930146 42 H 4.315947 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723356 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488304 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831523 7.726771 6.621506 5.705478 4.230374 32 H 6.297427 7.325428 9.051928 9.463197 10.891766 33 H 5.004944 6.456868 8.791493 8.601550 9.775743 34 H 2.958483 3.054353 4.257487 4.664580 6.008190 35 H 4.881899 5.286500 6.702443 6.299602 7.006771 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949416 6.155290 5.899374 4.635143 3.406684 41 H 4.468938 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477006 6.201731 7.348500 43 H 3.087604 4.117347 6.093125 6.141647 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615064 12.741046 11.366025 33 H 11.059399 12.181459 12.161588 11.015826 9.766578 34 H 6.925939 8.205669 8.662979 7.960894 6.633966 35 H 8.109532 8.965492 8.855033 7.866434 6.879972 36 H 6.272917 7.337065 7.316465 6.227072 4.935403 37 H 2.908883 4.244455 5.283862 5.315220 4.317220 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615409 9.730277 9.748832 8.657932 7.388616 43 H 8.523284 9.739193 9.983622 9.070124 7.753152 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059088 5.528204 6.130949 0.000000 35 H 9.979581 7.856899 7.020263 4.186049 0.000000 36 H 8.635647 6.863086 4.858800 3.969499 5.130494 37 H 6.626116 9.746420 9.768505 4.951926 7.499819 38 H 4.586282 11.770464 11.275045 6.809530 8.467599 39 H 2.674206 14.048233 13.162632 8.982864 9.873233 40 H 2.674191 13.215143 11.196208 8.583192 8.042571 41 H 4.599868 10.737708 8.880620 6.245225 6.215676 42 H 11.057460 5.194264 2.568160 4.799963 6.248135 43 H 11.346103 4.809641 3.514661 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241159 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546325 6.338274 4.959182 4.301983 0.000000 41 H 4.127272 4.792597 4.296595 4.958214 2.482308 42 H 2.485811 7.482481 8.849620 10.700956 8.920975 43 H 3.241993 6.968886 8.559611 10.612426 9.504743 41 42 43 41 H 0.000000 42 H 6.565892 0.000000 43 H 7.118357 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966020805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000006 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2575 1361. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000116 -0.000000143 -0.000001015 2 9 0.000000203 0.000001452 -0.000000065 3 9 0.000000307 0.000001307 0.000001006 4 8 0.000000074 0.000000856 -0.000000814 5 1 0.000000118 0.000001270 -0.000000918 6 7 0.000000375 0.000002507 0.000000120 7 7 0.000000276 0.000001921 -0.000000554 8 7 0.000000235 0.000001596 -0.000000006 9 7 -0.000000074 -0.000000668 -0.000000023 10 7 -0.000000491 -0.000003691 0.000000681 11 6 0.000000363 0.000002472 -0.000000457 12 6 0.000000280 0.000002009 0.000000359 13 6 0.000000111 0.000000948 0.000000021 14 6 0.000000139 0.000000902 -0.000000188 15 6 0.000000100 0.000000710 0.000000256 16 6 0.000000162 0.000001070 -0.000000130 17 6 0.000000244 0.000001309 0.000000181 18 6 0.000000251 0.000001295 0.000000887 19 6 0.000000147 0.000001127 0.000001134 20 6 0.000000245 0.000001148 0.000000772 21 6 0.000000028 0.000000262 0.000000052 22 6 -0.000000051 -0.000000218 -0.000000319 23 6 -0.000000197 -0.000000870 -0.000000981 24 6 -0.000000204 -0.000001067 -0.000000440 25 6 -0.000000257 -0.000001630 -0.000000208 26 6 -0.000000406 -0.000002048 -0.000000534 27 6 -0.000000407 -0.000002444 -0.000000366 28 6 -0.000000401 -0.000002651 0.000000331 29 6 -0.000000324 -0.000002382 0.000000743 30 6 -0.000000193 -0.000001709 0.000000451 31 6 -0.000000397 -0.000003349 0.000000224 32 1 0.000000389 0.000002806 -0.000000711 33 1 0.000000322 0.000001864 0.000000795 34 1 0.000000105 0.000001011 -0.000000591 35 1 0.000000268 0.000001106 0.000001092 36 1 0.000000034 0.000000047 0.000000440 37 1 -0.000000246 -0.000001031 -0.000001374 38 1 -0.000000390 -0.000001924 -0.000001086 39 1 -0.000000492 -0.000002870 -0.000000712 40 1 -0.000000240 -0.000002437 0.000001096 41 1 -0.000000131 -0.000001465 0.000000711 42 1 0.000000153 0.000000827 0.000000449 43 1 0.000000088 0.000000773 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000057 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 47 DE= -1.82D-12 DEPred=-5.32D-12 R= 3.42D-01 Trust test= 3.42D-01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00135 0.00278 0.00482 0.00880 Eigenvalues --- 0.01235 0.01495 0.01554 0.01736 0.01801 Eigenvalues --- 0.01832 0.01877 0.01973 0.02010 0.02076 Eigenvalues --- 0.02098 0.02144 0.02158 0.02182 0.02188 Eigenvalues --- 0.02191 0.02206 0.02221 0.02244 0.02374 Eigenvalues --- 0.02462 0.02499 0.02522 0.02594 0.02711 Eigenvalues --- 0.03204 0.03690 0.04461 0.05103 0.05823 Eigenvalues --- 0.05863 0.06024 0.06636 0.06699 0.07271 Eigenvalues --- 0.08063 0.08662 0.09203 0.10515 0.12380 Eigenvalues --- 0.12851 0.14917 0.15788 0.15899 0.15974 Eigenvalues --- 0.15997 0.16004 0.16012 0.16021 0.16113 Eigenvalues --- 0.16554 0.17190 0.18063 0.20386 0.20997 Eigenvalues --- 0.21967 0.22455 0.22796 0.22881 0.23591 Eigenvalues --- 0.23905 0.24179 0.24576 0.24722 0.25008 Eigenvalues --- 0.25214 0.26071 0.26412 0.27060 0.28074 Eigenvalues --- 0.29912 0.30214 0.30724 0.31478 0.32601 Eigenvalues --- 0.33276 0.33946 0.34298 0.34515 0.34987 Eigenvalues --- 0.35062 0.35219 0.35309 0.35387 0.35439 Eigenvalues --- 0.35457 0.35484 0.35609 0.35668 0.35935 Eigenvalues --- 0.36065 0.36120 0.37415 0.40306 0.42057 Eigenvalues --- 0.42520 0.42906 0.45769 0.46202 0.46593 Eigenvalues --- 0.46794 0.47733 0.48102 0.49388 0.50315 Eigenvalues --- 0.50770 0.51126 0.52070 0.52433 0.53954 Eigenvalues --- 0.55251 0.56923 0.57793 0.59608 0.63402 Eigenvalues --- 0.66210 0.69355 1.29829 Eigenvalue 1 is 2.36D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49535 0.49358 0.46835 0.46658 -0.09509 D25 D23 D19 D83 D92 1 -0.09251 -0.08620 0.08060 0.06434 0.06060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.91728082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21761 0.78239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 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-0.00000 0.00000 -0.00000 0.01192 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.256003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646321 5.301166 7.296626 2 9 0 -1.111848 7.921439 3.842692 3 9 0 3.888681 9.620257 3.883439 4 8 0 3.115065 5.624581 4.903696 5 1 0 3.257108 5.387645 3.965585 6 7 0 5.256359 7.457094 0.950230 7 7 0 4.349496 6.053181 2.457965 8 7 0 4.951252 7.088491 3.082104 9 7 0 2.054182 7.542689 8.479314 10 7 0 -0.390746 9.413259 15.446696 11 6 0 4.555717 6.320173 1.180935 12 6 0 5.483451 7.914704 2.169797 13 6 0 4.939471 7.173630 4.534502 14 6 0 3.539697 6.927058 5.063235 15 6 0 2.419470 8.005472 4.927340 16 6 0 1.063558 7.509389 4.595173 17 6 0 0.117152 8.360214 4.154969 18 6 0 0.345689 9.791536 4.256676 19 6 0 1.633335 10.180039 4.202790 20 6 0 2.658845 9.344522 4.365252 21 6 0 3.075376 7.577885 6.296566 22 6 0 2.296021 6.917897 7.364739 23 6 0 1.008627 5.522749 8.872124 24 6 0 1.323597 6.765067 9.351143 25 6 0 0.953260 7.318337 10.667590 26 6 0 0.296779 6.535714 11.627023 27 6 0 -0.052118 7.069637 12.857135 28 6 0 0.257850 8.404605 13.144284 29 6 0 0.916728 9.196121 12.197381 30 6 0 1.259954 8.651475 10.968999 31 6 0 -0.101454 8.963273 14.419634 32 1 0 4.187689 5.672911 0.398140 33 1 0 6.011202 8.818545 2.437661 34 1 0 0.834426 6.458588 4.722420 35 1 0 -0.485712 10.427517 4.555536 36 1 0 3.702620 8.371870 6.689585 37 1 0 0.444439 4.734129 9.347970 38 1 0 0.058241 5.498431 11.419075 39 1 0 -0.559666 6.460520 13.596440 40 1 0 1.154511 10.228822 12.426587 41 1 0 1.769709 9.255053 10.227689 42 1 0 5.325966 8.148598 4.820320 43 1 0 5.584702 6.391717 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701074 5.052028 4.280261 0.977940 0.000000 6 N 7.612959 7.009709 3.892754 4.855217 4.167971 7 N 5.593329 5.935834 3.868896 2.772925 1.977161 8 N 5.646175 6.167129 2.860251 2.972004 2.558034 9 N 2.567007 5.627206 5.366912 4.194002 5.144414 10 N 9.353213 11.721707 12.331475 11.738810 12.701509 11 C 6.848696 6.462994 4.317293 4.051946 3.210960 12 C 6.916540 6.804160 2.896337 4.281135 3.816737 13 C 4.688314 6.136471 2.741172 2.421634 2.518681 14 C 3.349094 4.910742 2.960917 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911980 16 C 3.537472 2.338462 3.597729 2.802921 3.116061 17 C 4.643936 1.341820 3.985707 4.126955 4.327974 18 C 5.576411 2.406877 3.566712 5.044957 5.287282 19 C 5.777144 3.573090 2.345619 4.841383 5.065564 20 C 5.095771 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743722 5.002547 4.686018 2.898315 3.849624 23 C 1.714043 5.961989 7.069035 4.493982 5.398893 24 C 2.543265 6.132831 6.680386 4.928474 5.885575 25 C 3.989074 7.155951 7.742108 6.384723 7.345213 26 C 4.700820 8.031206 9.076302 7.346838 8.293326 27 C 6.077124 9.116401 10.127328 8.681960 9.635338 28 C 6.764191 9.414304 10.021177 9.154207 10.116625 29 C 6.302411 8.691419 8.839346 8.413467 9.367195 30 C 4.985998 7.546035 7.619311 7.027904 7.980540 31 C 8.197742 10.676048 11.285575 10.585175 11.547822 32 H 7.361105 6.708645 5.274301 4.631727 3.697840 33 H 7.418470 7.315514 2.690374 4.966925 4.657323 34 H 2.936892 2.588790 4.475322 2.435106 2.754833 35 H 6.191818 2.679667 4.498744 6.012903 6.305319 36 H 3.745142 5.611308 3.076937 3.328997 4.065004 37 H 2.444189 6.548974 8.099268 5.260867 6.108049 38 H 4.422160 8.040003 9.404655 7.197935 8.111692 39 H 6.774816 9.877994 11.140651 9.474505 10.414998 40 H 7.130230 9.172985 8.990630 9.035303 9.972285 41 H 4.923370 7.130924 6.698726 6.582949 7.508871 42 H 5.270650 6.515581 2.260379 3.356441 3.554378 43 H 4.715429 6.956764 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142408 0.000000 10 N 15.680048 14.229096 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595476 13 C 3.609401 2.432176 1.454939 4.901289 12.349216 14 C 4.488282 2.864763 2.437915 3.775626 11.377427 15 C 4.915899 3.692459 3.264302 3.600573 10.978891 16 C 5.555891 4.181577 4.192934 4.008615 11.112843 17 C 6.123514 5.110279 5.112420 4.808367 11.352092 18 C 6.363716 5.765512 5.467841 5.080052 11.220606 19 C 5.578520 5.239551 4.671422 5.041962 11.450340 20 C 4.687413 4.162808 3.462843 4.531856 11.493613 21 C 5.775342 4.322379 3.753822 2.410076 9.955275 22 C 7.085214 5.388963 5.041856 1.300434 8.874885 23 C 9.194635 7.251496 7.177755 2.308169 7.766551 24 C 9.301659 7.561663 7.250195 1.377874 6.863502 25 C 10.628405 8.974017 8.577667 2.459861 5.388405 26 C 11.808484 10.036383 9.746041 3.743065 4.831445 27 C 13.042409 11.337994 10.981134 4.881147 3.508998 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180107 10.794359 10.188610 4.225123 3.509229 30 C 10.852351 9.419878 8.847130 2.838792 4.832691 31 C 14.573935 13.090497 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333988 14.511156 34 H 5.897450 4.200931 4.476122 4.096014 11.191123 35 H 7.402231 6.849368 6.548334 5.492661 10.938698 36 H 6.015905 4.868406 4.027414 2.570606 9.722506 37 H 10.054409 8.028794 8.069415 3.351693 7.732158 38 H 11.851309 9.951086 9.796680 4.099387 5.634643 39 H 13.955140 12.179138 11.887633 5.847074 3.488646 40 H 12.498576 11.270197 10.563915 4.858569 3.489129 41 H 10.072767 8.790671 8.116378 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132602 43 H 4.146392 2.796501 2.086430 5.127198 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123137 2.682664 1.560882 0.000000 16 C 5.026572 5.057883 3.890901 2.586398 1.481530 17 C 5.719047 5.739037 4.980641 3.820039 2.454194 18 C 6.263775 5.854414 5.294662 4.365485 2.817868 19 C 5.707056 4.907973 4.480966 3.867359 2.423163 20 C 4.783794 3.852636 3.153200 2.665936 1.471834 21 C 5.472012 4.789832 2.596755 1.469787 1.577284 22 C 6.610819 6.175820 3.881168 2.616053 2.671886 23 C 8.507180 8.406348 6.082097 4.783935 4.869878 24 C 8.797547 8.378412 6.036679 4.829440 4.723302 25 C 10.196600 9.648356 7.316118 6.184784 5.964260 26 C 11.282985 10.873928 8.500905 7.331642 7.179956 27 C 12.574875 12.065482 9.705307 8.582909 8.358600 28 C 12.881701 12.164961 9.877308 8.846299 8.505885 29 C 11.953050 11.092765 8.887781 7.932506 7.518602 30 C 10.587881 9.788090 7.558149 6.561165 6.185746 31 C 14.280699 13.503672 11.239643 10.244332 9.867932 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445236 34 H 5.138996 5.499963 4.171090 2.766606 2.224232 35 H 7.326268 6.901948 6.326202 5.358628 3.800608 36 H 5.939904 4.879431 2.758616 2.181523 2.210482 37 H 9.280011 9.329194 7.023243 5.722631 5.843322 38 H 11.212585 10.991835 8.604072 7.386353 7.348693 39 H 13.428760 13.007770 10.623923 9.478292 9.295990 40 H 12.381859 11.370867 9.270660 8.414851 7.923517 41 H 9.910555 8.973184 6.840474 5.934981 5.484282 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063570 3.637937 2.650373 22 C 3.088579 4.138885 4.660649 4.591148 3.875186 23 C 4.716149 5.576512 6.321740 6.624446 6.135231 24 C 4.820880 5.567785 6.005782 6.185751 5.770232 25 C 6.076423 6.648220 6.898238 7.102498 6.836220 26 C 7.140232 7.693677 8.057592 8.377752 8.136466 27 C 8.348540 8.798974 9.029667 9.349494 9.199809 28 C 8.633532 8.990526 8.995603 9.219243 9.149842 29 C 7.788465 8.125175 7.983446 8.086724 8.024913 30 C 6.478317 6.915334 6.869564 6.946763 6.785770 31 C 9.999553 10.284689 10.206453 10.434266 10.433369 32 H 5.545082 6.156674 6.827323 6.427619 5.617479 33 H 5.554091 6.156219 6.029392 4.912745 3.902635 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390899 4.382178 3.706152 2.727277 37 H 5.538452 6.342151 7.176935 7.585795 7.140504 38 H 7.184724 7.807722 8.355438 8.744893 8.444642 39 H 9.206399 9.654445 9.957235 10.338507 10.192698 40 H 8.290636 8.543271 8.221488 8.237870 8.248038 41 H 5.938959 6.356856 6.161871 6.097016 5.930154 42 H 4.315947 5.255398 5.274476 4.259533 2.958184 43 H 4.670286 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306154 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297427 7.325428 9.051927 9.463197 10.891766 33 H 5.004943 6.456867 8.791493 8.601549 9.775742 34 H 2.958482 3.054353 4.257486 4.664579 6.008189 35 H 4.881899 5.286500 6.702442 6.299602 7.006771 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718600 2.735295 2.162833 39 H 8.231051 6.870097 5.065384 4.654242 3.406311 40 H 6.949414 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201731 7.348500 43 H 3.087604 4.117347 6.093126 6.141647 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615064 12.741048 11.366026 33 H 11.059400 12.181460 12.161586 11.015824 9.766576 34 H 6.925934 8.205664 8.662979 7.960899 6.633972 35 H 8.109522 8.965484 8.855035 7.866446 6.879984 36 H 6.272919 7.337066 7.316464 6.227070 4.935400 37 H 2.908883 4.244456 5.283863 5.315221 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615412 9.730279 9.748831 8.657928 7.388612 43 H 8.523288 9.739196 9.983621 9.070118 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059089 5.528206 6.130948 0.000000 35 H 9.979583 7.856901 7.020262 4.186049 0.000000 36 H 8.635646 6.863086 4.858799 3.969499 5.130494 37 H 6.626117 9.746420 9.768504 4.951925 7.499818 38 H 4.586282 11.770464 11.275048 6.809520 8.467582 39 H 2.674206 14.048232 13.162634 8.982857 9.873220 40 H 2.674191 13.215145 11.196204 8.583200 8.042590 41 H 4.599868 10.737709 8.880616 6.245235 6.215699 42 H 11.057459 5.194264 2.568160 4.799963 6.248134 43 H 11.346101 4.809640 3.514661 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626178 2.241157 0.000000 39 H 8.338164 4.694481 2.459337 0.000000 40 H 6.546321 6.338276 4.959182 4.301983 0.000000 41 H 4.127267 4.792598 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849626 10.700960 8.920968 43 H 3.241992 6.968885 8.559620 10.612432 9.504733 41 42 43 41 H 0.000000 42 H 6.565885 0.000000 43 H 7.118346 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965911115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3275 2677. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000123 -0.000000149 -0.000001019 2 9 0.000000233 0.000001478 -0.000000053 3 9 0.000000319 0.000001319 0.000001008 4 8 0.000000068 0.000000846 -0.000000784 5 1 0.000000113 0.000001269 -0.000000965 6 7 0.000000346 0.000002494 0.000000162 7 7 0.000000249 0.000001952 -0.000000564 8 7 0.000000287 0.000001582 0.000000054 9 7 -0.000000097 -0.000000698 -0.000000015 10 7 -0.000000495 -0.000003708 0.000000626 11 6 0.000000347 0.000002506 -0.000000502 12 6 0.000000308 0.000001973 0.000000314 13 6 0.000000138 0.000000957 -0.000000006 14 6 0.000000112 0.000000930 -0.000000163 15 6 0.000000084 0.000000729 0.000000183 16 6 0.000000184 0.000001053 -0.000000115 17 6 0.000000203 0.000001284 0.000000168 18 6 0.000000277 0.000001274 0.000000877 19 6 0.000000187 0.000001142 0.000001157 20 6 0.000000180 0.000001127 0.000000778 21 6 0.000000077 0.000000270 0.000000102 22 6 -0.000000057 -0.000000212 -0.000000319 23 6 -0.000000198 -0.000000852 -0.000000965 24 6 -0.000000193 -0.000001050 -0.000000424 25 6 -0.000000263 -0.000001649 -0.000000195 26 6 -0.000000321 -0.000002034 -0.000000552 27 6 -0.000000370 -0.000002614 -0.000000410 28 6 -0.000000390 -0.000002667 0.000000269 29 6 -0.000000318 -0.000002312 0.000000586 30 6 -0.000000246 -0.000001721 0.000000407 31 6 -0.000000459 -0.000003240 0.000000486 32 1 0.000000375 0.000002809 -0.000000716 33 1 0.000000339 0.000001857 0.000000792 34 1 0.000000102 0.000001014 -0.000000587 35 1 0.000000248 0.000001115 0.000001074 36 1 0.000000028 0.000000046 0.000000445 37 1 -0.000000243 -0.000001023 -0.000001370 38 1 -0.000000330 -0.000001938 -0.000001058 39 1 -0.000000450 -0.000002884 -0.000000655 40 1 -0.000000302 -0.000002392 0.000001099 41 1 -0.000000188 -0.000001456 0.000000701 42 1 0.000000149 0.000000814 0.000000452 43 1 0.000000090 0.000000759 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 48 DE= 9.09D-13 DEPred=-1.26D-11 R=-7.24D-02 Trust test=-7.24D-02 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00086 0.00244 0.00446 0.00785 Eigenvalues --- 0.00889 0.01472 0.01526 0.01687 0.01753 Eigenvalues --- 0.01804 0.01874 0.01967 0.02008 0.02073 Eigenvalues --- 0.02098 0.02141 0.02145 0.02162 0.02187 Eigenvalues --- 0.02190 0.02206 0.02221 0.02247 0.02343 Eigenvalues --- 0.02443 0.02493 0.02517 0.02559 0.02696 Eigenvalues --- 0.03254 0.03514 0.04507 0.04922 0.05738 Eigenvalues --- 0.05811 0.05961 0.06625 0.06783 0.07216 Eigenvalues --- 0.07308 0.08477 0.08940 0.09465 0.12039 Eigenvalues --- 0.12864 0.14382 0.15743 0.15884 0.15976 Eigenvalues --- 0.15989 0.16000 0.16006 0.16022 0.16081 Eigenvalues --- 0.16308 0.16921 0.18085 0.19372 0.21062 Eigenvalues --- 0.22018 0.22315 0.22819 0.22886 0.23732 Eigenvalues --- 0.23905 0.24131 0.24578 0.24703 0.24802 Eigenvalues --- 0.25040 0.25939 0.26294 0.26944 0.27798 Eigenvalues --- 0.28653 0.29875 0.30437 0.31345 0.32620 Eigenvalues --- 0.33172 0.33497 0.34308 0.34525 0.34988 Eigenvalues --- 0.35001 0.35132 0.35278 0.35335 0.35430 Eigenvalues --- 0.35458 0.35480 0.35571 0.35668 0.35918 Eigenvalues --- 0.36068 0.36111 0.37337 0.40248 0.42046 Eigenvalues --- 0.42513 0.43451 0.45751 0.45787 0.46541 Eigenvalues --- 0.46643 0.47044 0.48078 0.49002 0.50187 Eigenvalues --- 0.50540 0.51287 0.52049 0.52318 0.53630 Eigenvalues --- 0.55063 0.56250 0.56869 0.58782 0.61913 Eigenvalues --- 0.64780 0.66707 1.29868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.27574364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54216 0.45784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78137 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000006 0.000004 NO Predicted change in Energy=-1.673654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646318 5.301167 7.296624 2 9 0 -1.111853 7.921444 3.842700 3 9 0 3.888676 9.620257 3.883428 4 8 0 3.115064 5.624583 4.903692 5 1 0 3.257108 5.387647 3.965581 6 7 0 5.256368 7.457086 0.950230 7 7 0 4.349503 6.053176 2.457965 8 7 0 4.951255 7.088489 3.082104 9 7 0 2.054180 7.542689 8.479312 10 7 0 -0.390743 9.413257 15.446697 11 6 0 4.555728 6.320165 1.180936 12 6 0 5.483455 7.914701 2.169796 13 6 0 4.939470 7.173632 4.534501 14 6 0 3.539696 6.927060 5.063233 15 6 0 2.419469 8.005472 4.927337 16 6 0 1.063556 7.509390 4.595171 17 6 0 0.117148 8.360218 4.154975 18 6 0 0.345686 9.791539 4.256690 19 6 0 1.633332 10.180039 4.202797 20 6 0 2.658843 9.344523 4.365250 21 6 0 3.075374 7.577886 6.296564 22 6 0 2.296018 6.917898 7.364736 23 6 0 1.008624 5.522750 8.872122 24 6 0 1.323594 6.765068 9.351141 25 6 0 0.953258 7.318337 10.667589 26 6 0 0.296781 6.535714 11.627023 27 6 0 -0.052115 7.069636 12.857135 28 6 0 0.257850 8.404605 13.144283 29 6 0 0.916726 9.196122 12.197379 30 6 0 1.259951 8.651476 10.968997 31 6 0 -0.101452 8.963272 14.419634 32 1 0 4.187705 5.672900 0.398140 33 1 0 6.011202 8.818544 2.437659 34 1 0 0.834425 6.458589 4.722413 35 1 0 -0.485711 10.427519 4.555562 36 1 0 3.702617 8.371872 6.689583 37 1 0 0.444436 4.734130 9.347968 38 1 0 0.058244 5.498430 11.419076 39 1 0 -0.559661 6.460518 13.596441 40 1 0 1.154507 10.228823 12.426585 41 1 0 1.769703 9.255055 10.227686 42 1 0 5.325964 8.148601 4.820318 43 1 0 5.584701 6.391721 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944125 5.281374 0.000000 4 O 2.826294 4.926266 4.195811 0.000000 5 H 3.701077 5.052034 4.280259 0.977940 0.000000 6 N 7.612961 7.009725 3.892755 4.855215 4.167969 7 N 5.593331 5.935851 3.868898 2.772925 1.977160 8 N 5.646177 6.167138 2.860253 2.972003 2.558032 9 N 2.567007 5.627200 5.366918 4.194003 5.144415 10 N 9.353213 11.721700 12.331483 11.738812 12.701511 11 C 6.848698 6.463014 4.317295 4.051945 3.210958 12 C 6.916542 6.804170 2.896338 4.281133 3.816735 13 C 4.688315 6.136474 2.741175 2.421634 2.518681 14 C 3.349096 4.910743 2.960918 1.379207 1.911671 15 C 3.677574 3.695095 2.419886 2.480533 2.911979 16 C 3.537472 2.338462 3.597728 2.802921 3.116063 17 C 4.643933 1.341820 3.985707 4.126957 4.327978 18 C 5.576404 2.406878 3.566713 5.044957 5.287285 19 C 5.777138 3.573088 2.345619 4.841380 5.065564 20 C 5.095772 4.064032 1.349322 3.786293 4.021756 21 C 2.868061 4.865424 3.264348 2.399388 3.203694 22 C 1.743723 5.002542 4.686023 2.898317 3.849625 23 C 1.714043 5.961983 7.069040 4.493984 5.398895 24 C 2.543265 6.132824 6.680392 4.928476 5.885577 25 C 3.989074 7.155943 7.742115 6.384725 7.345215 26 C 4.700820 8.031200 9.076309 7.346840 8.293328 27 C 6.077124 9.116395 10.127335 8.681962 9.635340 28 C 6.764191 9.414296 10.021185 9.154209 10.116627 29 C 6.302411 8.691410 8.839353 8.413469 9.367196 30 C 4.985998 7.546026 7.619319 7.027905 7.980542 31 C 8.197742 10.676041 11.285583 10.585177 11.547824 32 H 7.361108 6.708670 5.274304 4.631726 3.697839 33 H 7.418471 7.315521 2.690374 4.966923 4.657321 34 H 2.936896 2.588791 4.475321 2.435106 2.754833 35 H 6.191805 2.679671 4.498744 6.012900 6.305322 36 H 3.745143 5.611305 3.076945 3.328997 4.065005 37 H 2.444190 6.548968 8.099273 5.260870 6.108052 38 H 4.422160 8.040000 9.404661 7.197937 8.111694 39 H 6.774816 9.877990 11.140658 9.474507 10.415000 40 H 7.130229 9.172975 8.990637 9.035305 9.972287 41 H 4.923370 7.130913 6.698733 6.582950 7.508873 42 H 5.270652 6.515582 2.260382 3.356441 3.554378 43 H 4.715429 6.956768 3.797979 2.586354 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613907 6.142410 0.000000 10 N 15.680052 14.229098 13.668382 7.617160 0.000000 11 C 1.355254 1.320839 2.088350 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190849 14.595478 13 C 3.609401 2.432177 1.454939 4.901289 12.349215 14 C 4.488283 2.864765 2.437915 3.775626 11.377428 15 C 4.915903 3.692464 3.264305 3.600573 10.978893 16 C 5.555898 4.181585 4.192939 4.008615 11.112844 17 C 6.123530 5.110294 5.112429 4.808361 11.352085 18 C 6.363737 5.765529 5.467851 5.080040 11.220592 19 C 5.578535 5.239563 4.671429 5.041954 11.450333 20 C 4.687421 4.162815 3.462847 4.531857 11.493614 21 C 5.775345 4.322382 3.753824 2.410076 9.955275 22 C 7.085216 5.388965 5.041857 1.300434 8.874886 23 C 9.194637 7.251498 7.177756 2.308169 7.766551 24 C 9.301662 7.561666 7.250197 1.377874 6.863502 25 C 10.628408 8.974019 8.577668 2.459861 5.388405 26 C 11.808486 10.036385 9.746042 3.743065 4.831445 27 C 13.042412 11.337997 10.981134 4.881147 3.508997 28 C 13.212793 11.681962 11.180682 5.072638 2.595990 29 C 12.180111 10.794362 10.188611 4.225123 3.509229 30 C 10.852355 9.419881 8.847132 2.838792 4.832691 31 C 14.573938 13.090499 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153088 3.226285 2.128824 7.333990 14.511157 34 H 5.897452 4.200935 4.476123 4.096018 11.191130 35 H 7.402254 6.849386 6.548344 5.492640 10.938673 36 H 6.015908 4.868408 4.027416 2.570606 9.722506 37 H 10.054411 8.028796 8.069416 3.351693 7.732157 38 H 11.851311 9.951088 9.796680 4.099387 5.634643 39 H 13.955142 12.179140 11.887633 5.847074 3.488646 40 H 12.498580 11.270200 10.563916 4.858569 3.489129 41 H 10.072771 8.790674 8.116380 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132602 43 H 4.146391 2.796501 2.086430 5.127195 12.455659 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058679 3.622928 1.516484 0.000000 15 C 4.630268 4.123140 2.682663 1.560880 0.000000 16 C 5.026582 5.057888 3.890903 2.586399 1.481530 17 C 5.719066 5.739047 4.980644 3.820040 2.454194 18 C 6.263797 5.854427 5.294664 4.365484 2.817868 19 C 5.707072 4.907983 4.480966 3.867356 2.423161 20 C 4.783803 3.852641 3.153200 2.665935 1.471835 21 C 5.472016 4.789834 2.596755 1.469787 1.577284 22 C 6.610822 6.175822 3.881168 2.616054 2.671886 23 C 8.507183 8.406349 6.082097 4.783936 4.869879 24 C 8.797550 8.378414 6.036679 4.829442 4.723303 25 C 10.196603 9.648358 7.316118 6.184785 5.964262 26 C 11.282989 10.873929 8.500904 7.331643 7.179957 27 C 12.574878 12.065483 9.705306 8.582910 8.358601 28 C 12.881705 12.164963 9.877307 8.846300 8.505886 29 C 11.953054 11.092767 8.887780 7.932507 7.518604 30 C 10.587885 9.788093 7.558149 6.561166 6.185746 31 C 14.280703 13.503674 11.239642 10.244333 9.867934 32 H 1.080353 3.137420 4.463948 4.874004 5.392696 33 H 3.152722 1.080371 2.872472 4.071817 4.445237 34 H 5.138999 5.499963 4.171090 2.766607 2.224232 35 H 7.326293 6.901962 6.326201 5.358623 3.800605 36 H 5.939907 4.879433 2.758616 2.181523 2.210482 37 H 9.280013 9.329196 7.023244 5.722633 5.843322 38 H 11.212588 10.991836 8.604071 7.386355 7.348695 39 H 13.428763 13.007771 10.623922 9.478293 9.295992 40 H 12.381863 11.370869 9.270659 8.414851 7.923518 41 H 9.910560 8.973187 6.840474 5.934982 5.484282 42 H 4.145063 2.665479 1.087030 2.177596 2.911984 43 H 3.901812 3.166325 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635686 3.734909 4.063563 3.637932 2.650373 22 C 3.088579 4.138880 4.660640 4.591141 3.875186 23 C 4.716149 5.576507 6.321729 6.624439 6.135232 24 C 4.820880 5.567779 6.005770 6.185743 5.770233 25 C 6.076423 6.648213 6.898224 7.102490 6.836221 26 C 7.140233 7.693672 8.057580 8.377745 8.136467 27 C 8.348542 8.798968 9.029654 9.349487 9.199811 28 C 8.633533 8.990519 8.995589 9.219235 9.149843 29 C 7.788465 8.125167 7.983430 8.086715 8.024914 30 C 6.478317 6.915326 6.869548 6.946753 6.785771 31 C 9.999554 10.284682 10.206439 10.434259 10.433370 32 H 5.545094 6.156697 6.827350 6.427638 5.617490 33 H 5.554093 6.156225 6.029401 4.912752 3.902637 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304130 2.190353 1.088585 2.162414 3.331264 36 H 3.477798 4.390895 4.382170 3.706146 2.727277 37 H 5.538452 6.342146 7.176925 7.585788 7.140504 38 H 7.184726 7.807718 8.355428 8.744887 8.444644 39 H 9.206401 9.654440 9.957224 10.338501 10.192700 40 H 8.290635 8.543263 8.221472 8.237861 8.248038 41 H 5.938957 6.356846 6.161853 6.097006 5.930154 42 H 4.315947 5.255399 5.274475 4.259530 2.958183 43 H 4.670287 5.864434 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297432 7.325432 9.051931 9.463201 10.891771 33 H 5.004945 6.456868 8.791494 8.601551 9.775744 34 H 2.958485 3.054357 4.257491 4.664584 6.008195 35 H 4.881888 5.286485 6.702424 6.299580 7.006747 36 H 1.085501 2.132696 4.487602 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654242 3.406311 40 H 6.949414 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477008 6.201732 7.348501 43 H 3.087602 4.117345 6.093125 6.141645 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915181 13.234557 13.615070 12.741053 11.366031 33 H 11.059401 12.181461 12.161588 11.015825 9.766578 34 H 6.925941 8.205671 8.662986 7.960904 6.633976 35 H 8.109501 8.965461 8.855009 7.866418 6.879957 36 H 6.272919 7.337065 7.316464 6.227070 4.935401 37 H 2.908883 4.244456 5.283863 5.315221 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615412 9.730279 9.748831 8.657928 7.388613 43 H 8.523284 9.739192 9.983617 9.070115 7.753143 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451885 4.168916 0.000000 34 H 10.059095 5.528211 6.130947 0.000000 35 H 9.979558 7.856932 7.020271 4.186049 0.000000 36 H 8.635646 6.863091 4.858801 3.969501 5.130480 37 H 6.626117 9.746423 9.768506 4.951930 7.499801 38 H 4.586282 11.770467 11.275049 6.809527 8.467563 39 H 2.674206 14.048237 13.162635 8.982865 9.873199 40 H 2.674191 13.215151 11.196206 8.583204 8.042561 41 H 4.599868 10.737715 8.880618 6.245238 6.215670 42 H 11.057459 5.194265 2.568159 4.799963 6.248130 43 H 11.346096 4.809640 3.514661 4.755909 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626177 2.241157 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546321 6.338276 4.959182 4.301983 0.000000 41 H 4.127267 4.792598 4.296595 4.958214 2.482307 42 H 2.485811 7.482482 8.849626 10.700960 8.920968 43 H 3.241989 6.968885 8.559616 10.612427 9.504730 41 42 43 41 H 0.000000 42 H 6.565886 0.000000 43 H 7.118343 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963079620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2477 1743. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000093 -0.000000173 -0.000001158 2 9 0.000000198 0.000001447 -0.000000052 3 9 0.000000271 0.000001281 0.000000967 4 8 0.000000122 0.000000978 -0.000000566 5 1 0.000000168 0.000001248 -0.000000959 6 7 0.000000412 0.000002601 0.000000083 7 7 0.000000153 0.000001882 -0.000000459 8 7 0.000000335 0.000001468 0.000000014 9 7 -0.000000192 -0.000000585 0.000000105 10 7 -0.000000496 -0.000003670 0.000000634 11 6 0.000000455 0.000002710 -0.000000359 12 6 0.000000221 0.000001920 0.000000134 13 6 0.000000097 0.000001022 -0.000000003 14 6 0.000000027 0.000000404 -0.000000091 15 6 0.000000261 0.000001337 0.000000005 16 6 0.000000193 0.000000913 -0.000000031 17 6 0.000000160 0.000001483 0.000000256 18 6 0.000000272 0.000001056 0.000000673 19 6 0.000000203 0.000001625 0.000001120 20 6 0.000000111 0.000000692 0.000001124 21 6 0.000000142 0.000000126 -0.000000118 22 6 -0.000000101 -0.000000347 -0.000000246 23 6 -0.000000180 -0.000000827 -0.000001022 24 6 -0.000000067 -0.000001003 -0.000000436 25 6 -0.000000241 -0.000001634 -0.000000205 26 6 -0.000000342 -0.000002026 -0.000000622 27 6 -0.000000455 -0.000002730 -0.000000435 28 6 -0.000000349 -0.000002662 0.000000221 29 6 -0.000000213 -0.000002255 0.000000497 30 6 -0.000000205 -0.000001777 0.000000403 31 6 -0.000000527 -0.000003240 0.000000634 32 1 0.000000327 0.000002837 -0.000000676 33 1 0.000000348 0.000001829 0.000000804 34 1 0.000000084 0.000001034 -0.000000572 35 1 0.000000211 0.000001071 0.000000984 36 1 -0.000000008 0.000000037 0.000000479 37 1 -0.000000228 -0.000001007 -0.000001401 38 1 -0.000000359 -0.000001897 -0.000001061 39 1 -0.000000490 -0.000002853 -0.000000646 40 1 -0.000000283 -0.000002400 0.000001133 41 1 -0.000000166 -0.000001479 0.000000719 42 1 0.000000142 0.000000797 0.000000436 43 1 0.000000079 0.000000766 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 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 0.000000267 RMS 0.000000069 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 49 DE= 4.73D-11 DEPred=-1.67D-12 R=-2.83D+01 Trust test=-2.83D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00061 0.00304 0.00418 0.00744 Eigenvalues --- 0.01244 0.01520 0.01558 0.01732 0.01796 Eigenvalues --- 0.01818 0.01870 0.01911 0.01999 0.02078 Eigenvalues --- 0.02099 0.02115 0.02145 0.02159 0.02184 Eigenvalues --- 0.02193 0.02206 0.02219 0.02243 0.02385 Eigenvalues --- 0.02446 0.02494 0.02525 0.02573 0.02709 Eigenvalues --- 0.03215 0.03569 0.04355 0.05050 0.05796 Eigenvalues --- 0.05873 0.05986 0.06540 0.06645 0.07294 Eigenvalues --- 0.07934 0.08601 0.09163 0.10345 0.12339 Eigenvalues --- 0.12928 0.14076 0.15673 0.15825 0.15941 Eigenvalues --- 0.15988 0.16000 0.16007 0.16021 0.16111 Eigenvalues --- 0.16341 0.16990 0.18090 0.19748 0.20876 Eigenvalues --- 0.21829 0.22258 0.22721 0.22795 0.23470 Eigenvalues --- 0.23887 0.24173 0.24571 0.24722 0.24817 Eigenvalues --- 0.25043 0.25967 0.26484 0.27066 0.27853 Eigenvalues --- 0.29752 0.30036 0.30706 0.31475 0.32463 Eigenvalues --- 0.33221 0.33875 0.34269 0.34520 0.34980 Eigenvalues --- 0.35034 0.35159 0.35292 0.35359 0.35435 Eigenvalues --- 0.35461 0.35466 0.35597 0.35665 0.35921 Eigenvalues --- 0.36066 0.36092 0.37535 0.40211 0.41498 Eigenvalues --- 0.42157 0.42521 0.45770 0.46032 0.46488 Eigenvalues --- 0.46622 0.47756 0.48040 0.49431 0.49682 Eigenvalues --- 0.50428 0.51082 0.52100 0.52264 0.53705 Eigenvalues --- 0.55272 0.56499 0.56907 0.59116 0.62488 Eigenvalues --- 0.65025 0.67372 1.29712 Eigenvalue 1 is 8.09D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50264 0.49943 0.47919 0.47599 0.06210 D83 D90 D4 D99 D76 1 0.06193 0.05891 -0.04963 -0.04810 -0.04288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.91540529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15600 0.49240 0.35160 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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3.06664 D55 -2.48407 0.00000 -0.00001 -0.00000 -0.00001 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 -0.00000 -0.00001 -0.00000 -0.00001 1.22964 D58 -2.04923 -0.00000 -0.00001 -0.00000 -0.00001 -2.04924 D59 -0.20644 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00001 -0.00000 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00001 -0.00000 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00001 0.00000 0.00001 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 -0.00000 0.00000 -0.00000 -0.00000 -0.11293 D76 3.01543 -0.00000 0.00000 -0.00000 -0.00000 3.01543 D77 1.20662 -0.00000 0.00000 -0.00000 0.00000 1.20662 D78 -1.94821 -0.00000 0.00000 -0.00000 -0.00000 -1.94821 D79 -2.73020 -0.00000 0.00000 -0.00000 -0.00000 -2.73020 D80 0.39815 -0.00000 0.00000 -0.00000 -0.00000 0.39815 D81 0.00819 0.00000 0.00000 -0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D85 -3.05904 -0.00000 0.00000 -0.00000 0.00000 -3.05904 D86 0.08386 -0.00000 0.00000 -0.00000 0.00000 0.08386 D87 0.08880 -0.00000 0.00000 -0.00000 0.00000 0.08880 D88 -3.05148 -0.00000 0.00000 -0.00000 0.00000 -3.05148 D89 -3.13539 0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01192 0.00000 0.00000 -0.00000 0.00000 0.01192 D91 0.00490 0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000006 0.000004 NO Predicted change in Energy=-1.092916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646314 5.301167 7.296625 2 9 0 -1.111847 7.921440 3.842687 3 9 0 3.888682 9.620258 3.883442 4 8 0 3.115064 5.624581 4.903694 5 1 0 3.257108 5.387645 3.965584 6 7 0 5.256362 7.457094 0.950232 7 7 0 4.349498 6.053181 2.457965 8 7 0 4.951253 7.088490 3.082105 9 7 0 2.054180 7.542688 8.479313 10 7 0 -0.390740 9.413259 15.446699 11 6 0 4.555720 6.320173 1.180936 12 6 0 5.483452 7.914704 2.169799 13 6 0 4.939470 7.173629 4.534503 14 6 0 3.539696 6.927057 5.063235 15 6 0 2.419469 8.005472 4.927338 16 6 0 1.063558 7.509388 4.595170 17 6 0 0.117153 8.360215 4.154965 18 6 0 0.345689 9.791536 4.256675 19 6 0 1.633335 10.180039 4.202791 20 6 0 2.658845 9.344522 4.365253 21 6 0 3.075374 7.577884 6.296566 22 6 0 2.296017 6.917897 7.364738 23 6 0 1.008622 5.522750 8.872123 24 6 0 1.323594 6.765067 9.351143 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296783 6.535713 11.627026 27 6 0 -0.052113 7.069636 12.857138 28 6 0 0.257852 8.404605 13.144285 29 6 0 0.916726 9.196122 12.197380 30 6 0 1.259951 8.651476 10.968998 31 6 0 -0.101450 8.963273 14.419636 32 1 0 4.187694 5.672911 0.398140 33 1 0 6.011202 8.818546 2.437663 34 1 0 0.834426 6.458588 4.722415 35 1 0 -0.485712 10.427517 4.555535 36 1 0 3.702617 8.371870 6.689585 37 1 0 0.444433 4.734131 9.347969 38 1 0 0.058248 5.498429 11.419079 39 1 0 -0.559657 6.460518 13.596445 40 1 0 1.154506 10.228824 12.426585 41 1 0 1.769702 9.255055 10.227686 42 1 0 5.325966 8.148597 4.820322 43 1 0 5.584700 6.391716 4.943943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826294 4.926263 4.195812 0.000000 5 H 3.701077 5.052028 4.280262 0.977940 0.000000 6 N 7.612961 7.009707 3.892756 4.855217 4.167971 7 N 5.593331 5.935835 3.868899 2.772926 1.977161 8 N 5.646178 6.167129 2.860253 2.972004 2.558033 9 N 2.567007 5.627209 5.366910 4.194003 5.144415 10 N 9.353213 11.721715 12.331473 11.738811 12.701510 11 C 6.848699 6.462994 4.317295 4.051947 3.210960 12 C 6.916542 6.804158 2.896339 4.281135 3.816737 13 C 4.688316 6.136470 2.741173 2.421634 2.518680 14 C 3.349096 4.910742 2.960918 1.379207 1.911671 15 C 3.677574 3.695095 2.419884 2.480534 2.911980 16 C 3.537472 2.338462 3.597729 2.802920 3.116061 17 C 4.643935 1.341820 3.985708 4.126955 4.327974 18 C 5.576409 2.406877 3.566712 5.044956 5.287282 19 C 5.777142 3.573090 2.345619 4.841383 5.065565 20 C 5.095771 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743723 5.002547 4.686017 2.898316 3.849625 23 C 1.714043 5.961991 7.069035 4.493984 5.398895 24 C 2.543265 6.132834 6.680385 4.928475 5.885577 25 C 3.989074 7.155956 7.742107 6.384724 7.345215 26 C 4.700820 8.031215 9.076301 7.346840 8.293327 27 C 6.077124 9.116410 10.127327 8.681961 9.635340 28 C 6.764191 9.414311 10.021175 9.154208 10.116627 29 C 6.302411 8.691422 8.839343 8.413468 9.367196 30 C 4.985998 7.546038 7.619309 7.027905 7.980541 31 C 8.197742 10.676055 11.285573 10.585176 11.547823 32 H 7.361108 6.708646 5.274305 4.631727 3.697841 33 H 7.418471 7.315512 2.690374 4.966925 4.657323 34 H 2.936894 2.588790 4.475323 2.435106 2.754832 35 H 6.191815 2.679667 4.498744 6.012902 6.305319 36 H 3.745143 5.611308 3.076936 3.328997 4.065004 37 H 2.444190 6.548975 8.099269 5.260870 6.108052 38 H 4.422160 8.040014 9.404655 7.197936 8.111694 39 H 6.774816 9.878006 11.140651 9.474506 10.415000 40 H 7.130230 9.172987 8.990627 9.035304 9.972286 41 H 4.923370 7.130923 6.698722 6.582949 7.508872 42 H 5.270651 6.515581 2.260380 3.356441 3.554378 43 H 4.715431 6.956764 3.797977 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142409 0.000000 10 N 15.680048 14.229097 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190847 14.595475 13 C 3.609401 2.432177 1.454939 4.901289 12.349214 14 C 4.488282 2.864764 2.437915 3.775626 11.377427 15 C 4.915898 3.692459 3.264302 3.600574 10.978893 16 C 5.555890 4.181577 4.192934 4.008617 11.112848 17 C 6.123513 5.110280 5.112420 4.808369 11.352097 18 C 6.363717 5.765513 5.467842 5.080053 11.220609 19 C 5.578521 5.239553 4.671423 5.041961 11.450341 20 C 4.687414 4.162810 3.462843 4.531856 11.493613 21 C 5.775343 4.322380 3.753822 2.410076 9.955275 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194637 7.251499 7.177756 2.308169 7.766551 24 C 9.301660 7.561665 7.250196 1.377874 6.863502 25 C 10.628406 8.974019 8.577667 2.459861 5.388405 26 C 11.808484 10.036384 9.746041 3.743065 4.831445 27 C 13.042409 11.337996 10.981133 4.881147 3.508998 28 C 13.212790 11.681960 11.180681 5.072638 2.595990 29 C 12.180107 10.794360 10.188609 4.225123 3.509229 30 C 10.852351 9.419879 8.847130 2.838792 4.832691 31 C 14.573934 13.090498 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168222 33 H 2.153088 3.226285 2.128824 7.333987 14.511153 34 H 5.897449 4.200931 4.476121 4.096018 11.191129 35 H 7.402232 6.849370 6.548335 5.492661 10.938701 36 H 6.015905 4.868407 4.027414 2.570605 9.722505 37 H 10.054411 8.028797 8.069417 3.351693 7.732157 38 H 11.851309 9.951088 9.796680 4.099386 5.634643 39 H 13.955140 12.179140 11.887633 5.847074 3.488646 40 H 12.498576 11.270198 10.563914 4.858569 3.489129 41 H 10.072766 8.790672 8.116378 2.463723 5.650720 42 H 3.932000 3.305297 2.070177 4.945697 12.132600 43 H 4.146392 2.796501 2.086430 5.127198 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123136 2.682664 1.560882 0.000000 16 C 5.026572 5.057882 3.890901 2.586398 1.481530 17 C 5.719048 5.739036 4.980641 3.820039 2.454193 18 C 6.263776 5.854413 5.294662 4.365485 2.817868 19 C 5.707058 4.907973 4.480967 3.867359 2.423163 20 C 4.783796 3.852636 3.153200 2.665936 1.471834 21 C 5.472013 4.789832 2.596755 1.469787 1.577284 22 C 6.610820 6.175821 3.881169 2.616053 2.671886 23 C 8.507182 8.406349 6.082098 4.783936 4.869879 24 C 8.797548 8.378412 6.036679 4.829441 4.723303 25 C 10.196601 9.648356 7.316118 6.184784 5.964262 26 C 11.282987 10.873927 8.500903 7.331643 7.179958 27 C 12.574876 12.065481 9.705306 8.582910 8.358602 28 C 12.881702 12.164960 9.877307 8.846299 8.505887 29 C 11.953050 11.092764 8.887780 7.932506 7.518603 30 C 10.587881 9.788090 7.558149 6.561165 6.185746 31 C 14.280700 13.503671 11.239641 10.244332 9.867934 32 H 1.080353 3.137420 4.463948 4.874003 5.392690 33 H 3.152722 1.080370 2.872473 4.071818 4.445235 34 H 5.138995 5.499961 4.171089 2.766606 2.224232 35 H 7.326270 6.901948 6.326202 5.358627 3.800608 36 H 5.939904 4.879431 2.758616 2.181522 2.210482 37 H 9.280014 9.329196 7.023245 5.722633 5.843323 38 H 11.212587 10.991834 8.604070 7.386354 7.348696 39 H 13.428762 13.007769 10.623921 9.478292 9.295993 40 H 12.381859 11.370866 9.270659 8.414851 7.923518 41 H 9.910556 8.973184 6.840474 5.934981 5.484281 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637937 2.650373 22 C 3.088580 4.138886 4.660648 4.591147 3.875186 23 C 4.716151 5.576514 6.321739 6.624445 6.135231 24 C 4.820883 5.567788 6.005782 6.185750 5.770232 25 C 6.076426 6.648223 6.898239 7.102498 6.836220 26 C 7.140237 7.693684 8.057596 8.377753 8.136467 27 C 8.348546 8.798980 9.029671 9.349496 9.199810 28 C 8.633536 8.990531 8.995605 9.219243 9.149842 29 C 7.788468 8.125177 7.983446 8.086723 8.024912 30 C 6.478319 6.915335 6.869563 6.946760 6.785769 31 C 9.999558 10.284694 10.206455 10.434267 10.433369 32 H 5.545083 6.156675 6.827325 6.427622 5.617481 33 H 5.554089 6.156217 6.029390 4.912744 3.902634 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382177 3.706151 2.727276 37 H 5.538454 6.342152 7.176934 7.585794 7.140503 38 H 7.184730 7.807730 8.355443 8.744895 8.444644 39 H 9.206406 9.654453 9.957240 10.338510 10.192700 40 H 8.290637 8.543272 8.221487 8.237867 8.248036 41 H 5.938959 6.356854 6.161867 6.097012 5.930152 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297429 7.325430 9.051930 9.463199 10.891768 33 H 5.004943 6.456867 8.791493 8.601549 9.775741 34 H 2.958483 3.054355 4.257489 4.664583 6.008194 35 H 4.881898 5.286499 6.702440 6.299602 7.006772 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949414 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201731 7.348499 43 H 3.087604 4.117348 6.093127 6.141647 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915180 13.234555 13.615067 12.741049 11.366028 33 H 11.059399 12.181458 12.161584 11.015822 9.766574 34 H 6.925941 8.205672 8.662985 7.960903 6.633975 35 H 8.109526 8.965488 8.855037 7.866445 6.879983 36 H 6.272917 7.337064 7.316463 6.227069 4.935400 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730277 9.748829 8.657926 7.388611 43 H 8.523286 9.739193 9.983619 9.070118 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059095 5.528206 6.130946 0.000000 35 H 9.979587 7.856904 7.020261 4.186049 0.000000 36 H 8.635645 6.863087 4.858799 3.969500 5.130493 37 H 6.626117 9.746423 9.768505 4.951929 7.499816 38 H 4.586282 11.770467 11.275047 6.809528 8.467588 39 H 2.674206 14.048236 13.162632 8.982865 9.873226 40 H 2.674191 13.215146 11.196202 8.583203 8.042588 41 H 4.599868 10.737710 8.880615 6.245236 6.215694 42 H 11.057457 5.194264 2.568160 4.799963 6.248135 43 H 11.346099 4.809640 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626176 2.241158 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546321 6.338275 4.959182 4.301983 0.000000 41 H 4.127267 4.792598 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849624 10.700957 8.920967 43 H 3.241992 6.968887 8.559616 10.612429 9.504733 41 42 43 41 H 0.000000 42 H 6.565885 0.000000 43 H 7.118347 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964074034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1187 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1943 59. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000000142 -0.000001083 2 9 0.000000184 0.000001450 -0.000000068 3 9 0.000000189 0.000001242 0.000001016 4 8 0.000000069 0.000000775 -0.000000807 5 1 0.000000105 0.000001299 -0.000000856 6 7 0.000000394 0.000002535 0.000000137 7 7 0.000000223 0.000001891 -0.000000504 8 7 0.000000219 0.000001574 -0.000000109 9 7 -0.000000113 -0.000000669 -0.000000016 10 7 -0.000000510 -0.000003691 0.000000662 11 6 0.000000362 0.000002488 -0.000000399 12 6 0.000000302 0.000002035 0.000000390 13 6 0.000000177 0.000000978 -0.000000001 14 6 0.000000129 0.000000778 -0.000000247 15 6 0.000000097 0.000000927 0.000000242 16 6 0.000000141 0.000001062 -0.000000133 17 6 0.000000241 0.000001225 0.000000222 18 6 0.000000190 0.000001281 0.000000824 19 6 0.000000317 0.000001156 0.000001112 20 6 0.000000318 0.000001161 0.000000812 21 6 -0.000000011 0.000000255 0.000000059 22 6 -0.000000038 -0.000000239 -0.000000287 23 6 -0.000000209 -0.000000828 -0.000000963 24 6 -0.000000158 -0.000001052 -0.000000438 25 6 -0.000000248 -0.000001622 -0.000000204 26 6 -0.000000349 -0.000002043 -0.000000586 27 6 -0.000000414 -0.000002580 -0.000000371 28 6 -0.000000383 -0.000002689 0.000000247 29 6 -0.000000288 -0.000002290 0.000000629 30 6 -0.000000225 -0.000001767 0.000000410 31 6 -0.000000433 -0.000003272 0.000000423 32 1 0.000000363 0.000002816 -0.000000705 33 1 0.000000336 0.000001852 0.000000794 34 1 0.000000106 0.000001020 -0.000000594 35 1 0.000000229 0.000001128 0.000001118 36 1 0.000000037 0.000000054 0.000000437 37 1 -0.000000245 -0.000001031 -0.000001389 38 1 -0.000000362 -0.000001923 -0.000001062 39 1 -0.000000474 -0.000002876 -0.000000681 40 1 -0.000000276 -0.000002413 0.000001099 41 1 -0.000000167 -0.000001457 0.000000720 42 1 0.000000156 0.000000832 0.000000453 43 1 0.000000085 0.000000770 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 50 DE= -4.14D-11 DEPred=-1.09D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00149 0.00275 0.00410 0.00760 Eigenvalues --- 0.01151 0.01456 0.01527 0.01713 0.01790 Eigenvalues --- 0.01808 0.01878 0.01970 0.02005 0.02075 Eigenvalues --- 0.02098 0.02145 0.02152 0.02167 0.02183 Eigenvalues --- 0.02191 0.02206 0.02218 0.02244 0.02365 Eigenvalues --- 0.02432 0.02498 0.02524 0.02566 0.02698 Eigenvalues --- 0.03233 0.03581 0.04343 0.05034 0.05770 Eigenvalues --- 0.05833 0.05976 0.06645 0.06649 0.07300 Eigenvalues --- 0.07717 0.08502 0.09016 0.09636 0.11880 Eigenvalues --- 0.12903 0.13773 0.15796 0.15883 0.15973 Eigenvalues --- 0.15989 0.16000 0.16007 0.16024 0.16090 Eigenvalues --- 0.16351 0.16939 0.18107 0.19801 0.21017 Eigenvalues --- 0.21898 0.22159 0.22827 0.22881 0.23624 Eigenvalues --- 0.23879 0.24147 0.24575 0.24611 0.24743 Eigenvalues --- 0.25058 0.25952 0.26359 0.26993 0.27850 Eigenvalues --- 0.28634 0.30062 0.30352 0.31405 0.32539 Eigenvalues --- 0.33312 0.33717 0.34221 0.34544 0.34994 Eigenvalues --- 0.35030 0.35149 0.35281 0.35345 0.35431 Eigenvalues --- 0.35461 0.35494 0.35572 0.35672 0.35918 Eigenvalues --- 0.36070 0.36165 0.37414 0.40038 0.42034 Eigenvalues --- 0.42517 0.42944 0.45703 0.45778 0.46522 Eigenvalues --- 0.46640 0.47110 0.48072 0.49198 0.49766 Eigenvalues --- 0.50720 0.51291 0.52095 0.52263 0.53746 Eigenvalues --- 0.55071 0.56484 0.56928 0.58855 0.62467 Eigenvalues --- 0.64979 0.67431 1.29816 Eigenvalue 1 is 4.24D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.50097 0.49589 0.48034 0.47526 -0.06361 D92 D83 D75 D78 D90 1 0.06295 0.06093 -0.06072 -0.05812 0.05789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.30392113D-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: 1.47408 -0.47408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78137 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00001 0.00000 2.74581 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13766 0.00000 -0.00000 0.00000 0.00000 3.13766 D3 -0.00908 -0.00000 0.00000 -0.00000 -0.00000 -0.00908 D4 3.13155 -0.00000 -0.00000 0.00000 0.00000 3.13155 D5 -0.89801 -0.00000 0.00000 -0.00001 -0.00001 -0.89802 D6 1.64447 0.00000 -0.00000 -0.00000 -0.00000 1.64446 D7 2.86402 -0.00000 -0.00000 0.00000 0.00000 2.86402 D8 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 -0.00000 0.00000 0.00000 3.13456 D10 0.00552 0.00000 0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D12 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 0.00000 -0.00000 0.00001 0.00001 3.13374 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 -0.00000 -0.00000 0.00000 0.00000 -0.00283 D17 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D18 -3.13700 -0.00000 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0.00000 -0.00001 -0.00001 -0.86418 D37 2.91917 -0.00000 0.00000 -0.00002 -0.00002 2.91915 D38 1.61509 -0.00000 0.00000 -0.00002 -0.00002 1.61508 D39 -0.03995 -0.00000 -0.00000 0.00001 0.00001 -0.03994 D40 -2.56014 -0.00000 -0.00000 0.00000 0.00000 -2.56014 D41 2.45098 0.00000 -0.00000 0.00001 0.00001 2.45099 D42 -0.06921 0.00000 -0.00000 0.00001 0.00001 -0.06920 D43 0.07406 -0.00000 0.00000 -0.00001 -0.00001 0.07406 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 -0.00000 -0.00000 0.00000 0.00000 -2.39730 D46 0.19807 -0.00000 -0.00000 0.00000 0.00000 0.19807 D47 -2.87018 -0.00000 0.00000 -0.00003 -0.00003 -2.87021 D48 0.28648 -0.00000 0.00000 -0.00003 -0.00002 0.28646 D49 -0.28117 -0.00000 0.00000 -0.00002 -0.00002 -0.28119 D50 2.87549 -0.00000 0.00000 -0.00002 -0.00002 2.87548 D51 2.29928 0.00000 0.00000 -0.00003 -0.00003 2.29924 D52 -0.82725 0.00000 0.00000 -0.00003 -0.00003 -0.82727 D53 0.06233 0.00000 -0.00000 0.00004 0.00004 0.06237 D54 3.06664 0.00000 -0.00000 0.00003 0.00003 3.06666 D55 -2.48407 0.00000 -0.00000 0.00003 0.00003 -2.48404 D56 0.52023 0.00000 -0.00000 0.00002 0.00002 0.52025 D57 1.22964 0.00000 -0.00000 0.00005 0.00004 1.22968 D58 -2.04924 -0.00000 -0.00000 0.00003 0.00003 -2.04921 D59 -0.20644 0.00000 -0.00000 0.00002 0.00001 -0.20643 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00001 0.00001 -0.20998 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00001 0.00001 -2.83368 D68 0.50813 0.00000 -0.00000 0.00002 0.00002 0.50815 D69 0.50614 -0.00000 -0.00000 0.00001 0.00001 0.50615 D70 -2.43522 0.00000 -0.00000 0.00002 0.00002 -2.43520 D71 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27041 D72 2.65592 -0.00000 0.00000 -0.00002 -0.00002 2.65591 D73 2.74661 -0.00000 0.00000 -0.00002 -0.00002 2.74659 D74 -0.25212 0.00000 -0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11293 -0.00000 -0.00000 0.00000 0.00000 -0.11292 D76 3.01543 -0.00000 -0.00000 0.00001 0.00000 3.01543 D77 1.20662 -0.00000 0.00000 -0.00000 -0.00000 1.20662 D78 -1.94821 -0.00000 -0.00000 -0.00000 -0.00000 -1.94821 D79 -2.73020 -0.00000 -0.00000 0.00000 0.00000 -2.73020 D80 0.39815 0.00000 -0.00000 0.00001 0.00000 0.39816 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05904 -0.00000 0.00000 -0.00002 -0.00002 -3.05906 D86 0.08386 -0.00000 0.00000 -0.00002 -0.00002 0.08384 D87 0.08880 -0.00000 0.00000 -0.00002 -0.00002 0.08878 D88 -3.05148 -0.00000 0.00000 -0.00002 -0.00002 -3.05150 D89 -3.13539 0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.705379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646326 5.301168 7.296621 2 9 0 -1.111871 7.921447 3.842743 3 9 0 3.888652 9.620255 3.883383 4 8 0 3.115070 5.624585 4.903690 5 1 0 3.257112 5.387649 3.965579 6 7 0 5.256390 7.457067 0.950225 7 7 0 4.349513 6.053171 2.457966 8 7 0 4.951260 7.088489 3.082100 9 7 0 2.054180 7.542693 8.479307 10 7 0 -0.390746 9.413256 15.446692 11 6 0 4.555748 6.320147 1.180936 12 6 0 5.483467 7.914692 2.169789 13 6 0 4.939469 7.173644 4.534497 14 6 0 3.539695 6.927066 5.063226 15 6 0 2.419467 8.005472 4.927332 16 6 0 1.063550 7.509389 4.595177 17 6 0 0.117134 8.360219 4.155005 18 6 0 0.345672 9.791541 4.256732 19 6 0 1.633317 10.180036 4.202816 20 6 0 2.658834 9.344524 4.365242 21 6 0 3.075375 7.577892 6.296559 22 6 0 2.296021 6.917901 7.364732 23 6 0 1.008631 5.522750 8.872118 24 6 0 1.323596 6.765069 9.351137 25 6 0 0.953257 7.318338 10.667583 26 6 0 0.296763 6.535720 11.627010 27 6 0 -0.052134 7.069641 12.857122 28 6 0 0.257848 8.404605 13.144278 29 6 0 0.916740 9.196117 12.197382 30 6 0 1.259965 8.651472 10.968999 31 6 0 -0.101455 8.963271 14.419629 32 1 0 4.187731 5.672875 0.398144 33 1 0 6.011213 8.818538 2.437647 34 1 0 0.834425 6.458585 4.722409 35 1 0 -0.485718 10.427518 4.555634 36 1 0 3.702616 8.371879 6.689578 37 1 0 0.444446 4.734128 9.347964 38 1 0 0.058212 5.498441 11.419057 39 1 0 -0.559693 6.460527 13.596422 40 1 0 1.154533 10.228814 12.426593 41 1 0 1.769730 9.255047 10.227694 42 1 0 5.325953 8.148620 4.820306 43 1 0 5.584706 6.391743 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138365 0.000000 3 F 5.944134 5.281366 0.000000 4 O 2.826292 4.926278 4.195811 0.000000 5 H 3.701074 5.052053 4.280251 0.977940 0.000000 6 N 7.612963 7.009783 3.892750 4.855217 4.167969 7 N 5.593327 5.935889 3.868888 2.772923 1.977159 8 N 5.646175 6.167167 2.860249 2.972003 2.558032 9 N 2.567007 5.627172 5.366943 4.194003 5.144414 10 N 9.353213 11.721653 12.331514 11.738810 12.701509 11 C 6.848697 6.463070 4.317284 4.051945 3.210958 12 C 6.916543 6.804213 2.896339 4.281135 3.816736 13 C 4.688314 6.136485 2.741180 2.421636 2.518684 14 C 3.349095 4.910748 2.960924 1.379208 1.911671 15 C 3.677572 3.695097 2.419888 2.480533 2.911977 16 C 3.537466 2.338462 3.597723 2.802927 3.116069 17 C 4.643918 1.341820 3.985702 4.126965 4.327992 18 C 5.576386 2.406879 3.566713 5.044962 5.287298 19 C 5.777123 3.573084 2.345620 4.841379 5.065566 20 C 5.095771 4.064033 1.349322 3.786294 4.021756 21 C 2.868061 4.865416 3.264367 2.399389 3.203694 22 C 1.743723 5.002524 4.686041 2.898316 3.849624 23 C 1.714043 5.961954 7.069056 4.493982 5.398892 24 C 2.543265 6.132790 6.680414 4.928475 5.885575 25 C 3.989074 7.155903 7.742141 6.384724 7.345214 26 C 4.700820 8.031146 9.076332 7.346840 8.293326 27 C 6.077124 9.116340 10.127360 8.681961 9.635338 28 C 6.764191 9.414251 10.021214 9.154208 10.116626 29 C 6.302411 8.691377 8.839386 8.413468 9.367195 30 C 4.985998 7.545997 7.619350 7.027904 7.980540 31 C 8.197742 10.675994 11.285613 10.585176 11.547822 32 H 7.361107 6.708735 5.274291 4.631725 3.697838 33 H 7.418474 7.315558 2.690384 4.966925 4.657322 34 H 2.936898 2.588792 4.475313 2.435110 2.754834 35 H 6.191776 2.679677 4.498745 6.012901 6.305332 36 H 3.745142 5.611296 3.076977 3.328998 4.065005 37 H 2.444189 6.548939 8.099287 5.260867 6.108048 38 H 4.422160 8.039937 9.404680 7.197937 8.111693 39 H 6.774816 9.877927 11.140682 9.474506 10.414998 40 H 7.130230 9.172950 8.990673 9.035303 9.972285 41 H 4.923371 7.130899 6.698768 6.582948 7.508871 42 H 5.270652 6.515582 2.260391 3.356443 3.554380 43 H 4.715428 6.956781 3.797985 2.586360 2.717187 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182210 6.613908 6.142412 0.000000 10 N 15.680064 14.229098 13.668384 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811446 15.412558 12 C 1.322241 2.198673 1.340958 7.190857 14.595487 13 C 3.609401 2.432178 1.454939 4.901287 12.349213 14 C 4.488287 2.864765 2.437916 3.775627 11.377428 15 C 4.915919 3.692468 3.264309 3.600573 10.978893 16 C 5.555927 4.181602 4.192952 4.008606 11.112834 17 C 6.123582 5.110327 5.112455 4.808335 11.352050 18 C 6.363798 5.765563 5.467878 5.080006 11.220545 19 C 5.578582 5.239584 4.671446 5.041932 11.450307 20 C 4.687444 4.162824 3.462855 4.531858 11.493616 21 C 5.775354 4.322383 3.753826 2.410076 9.955275 22 C 7.085223 5.388965 5.041858 1.300434 8.874885 23 C 9.194641 7.251495 7.177755 2.308169 7.766551 24 C 9.301669 7.561664 7.250198 1.377874 6.863502 25 C 10.628417 8.974019 8.577669 2.459861 5.388405 26 C 11.808494 10.036384 9.746045 3.743066 4.831444 27 C 13.042420 11.337996 10.981137 4.881148 3.508997 28 C 13.212804 11.681961 11.180685 5.072638 2.595990 29 C 12.180123 10.794362 10.188612 4.225123 3.509229 30 C 10.852366 9.419881 8.847133 2.838791 4.832690 31 C 14.573949 13.090499 12.553258 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564663 16.168232 33 H 2.153088 3.226285 2.128823 7.333999 14.511169 34 H 5.897467 4.200941 4.476128 4.096019 11.191129 35 H 7.402321 6.849421 6.548369 5.492587 10.938597 36 H 6.015918 4.868411 4.027419 2.570607 9.722506 37 H 10.054414 8.028792 8.069414 3.351693 7.732158 38 H 11.851317 9.951087 9.796684 4.099388 5.634642 39 H 13.955150 12.179139 11.887637 5.847074 3.488646 40 H 12.498594 11.270201 10.563917 4.858568 3.489129 41 H 10.072783 8.790675 8.116380 2.463722 5.650720 42 H 3.931998 3.305297 2.070177 4.945699 12.132603 43 H 4.146388 2.796505 2.086430 5.127189 12.455650 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058681 3.622932 1.516484 0.000000 15 C 4.630281 4.123152 2.682660 1.560877 0.000000 16 C 5.026607 5.057909 3.890907 2.586400 1.481532 17 C 5.719115 5.739086 4.980652 3.820042 2.454195 18 C 6.263852 5.854472 5.294668 4.365483 2.817868 19 C 5.707110 4.908018 4.480965 3.867350 2.423156 20 C 4.783821 3.852660 3.153199 2.665934 1.471836 21 C 5.472022 4.789842 2.596753 1.469788 1.577283 22 C 6.610826 6.175828 3.881166 2.616054 2.671885 23 C 8.507183 8.406353 6.082096 4.783936 4.869877 24 C 8.797553 8.378420 6.036679 4.829442 4.723302 25 C 10.196607 9.648365 7.316117 6.184785 5.964261 26 C 11.282991 10.873937 8.500907 7.331645 7.179953 27 C 12.574882 12.065492 9.705308 8.582912 8.358598 28 C 12.881710 12.164971 9.877306 8.846301 8.505886 29 C 11.953061 11.092776 8.887776 7.932507 7.518607 30 C 10.587891 9.788101 7.558144 6.561166 6.185750 31 C 14.280708 13.503683 11.239640 10.244333 9.867934 32 H 1.080353 3.137420 4.463948 4.874007 5.392709 33 H 3.152722 1.080371 2.872471 4.071822 4.445250 34 H 5.139012 5.499974 4.171092 2.766608 2.224233 35 H 7.326353 6.902008 6.326199 5.358616 3.800601 36 H 5.939914 4.879442 2.758613 2.181524 2.210483 37 H 9.280012 9.329198 7.023243 5.722633 5.843320 38 H 11.212589 10.991844 8.604077 7.386357 7.348688 39 H 13.428765 13.007780 10.623926 9.478295 9.295987 40 H 12.381872 11.370878 9.270652 8.414851 7.923524 41 H 9.910568 8.973195 6.840466 5.934981 5.484290 42 H 4.145062 2.665478 1.087030 2.177595 2.911976 43 H 3.901813 3.166321 1.093321 2.117279 3.552905 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453018 0.000000 19 C 2.758792 2.369141 1.346055 0.000000 20 C 2.442441 2.733733 2.358457 1.332722 0.000000 21 C 2.635684 3.734900 4.063548 3.637918 2.650374 22 C 3.088573 4.138863 4.660616 4.591123 3.875187 23 C 4.716140 5.576483 6.321700 6.624419 6.135231 24 C 4.820870 5.567750 6.005733 6.185720 5.770233 25 C 6.076412 6.648180 6.898182 7.102465 6.836222 26 C 7.140215 7.693629 8.057529 8.377713 8.136464 27 C 8.348525 8.798926 9.029601 9.349455 9.199808 28 C 8.633522 8.990484 8.995542 9.219209 9.149845 29 C 7.788461 8.125142 7.983393 8.086697 8.024919 30 C 6.478314 6.915303 6.869514 6.946736 6.785777 31 C 9.999543 10.284647 10.206391 10.434233 10.433372 32 H 5.545122 6.156751 6.827411 6.427679 5.617508 33 H 5.554113 6.156261 6.029442 4.912787 3.902657 34 H 1.082993 2.110134 3.400637 3.841536 3.432882 35 H 3.304129 2.190356 1.088585 2.162414 3.331265 36 H 3.477797 4.390886 4.382152 3.706132 2.727281 37 H 5.538444 6.342122 7.176896 7.585769 7.140504 38 H 7.184703 7.807669 8.355372 8.744851 8.444637 39 H 9.206381 9.654392 9.957166 10.338466 10.192695 40 H 8.290636 8.543244 8.221441 8.237847 8.248047 41 H 5.938962 6.356835 6.161831 6.096997 5.930165 42 H 4.315945 5.255397 5.274468 4.259520 2.958174 43 H 4.670292 5.864442 6.283182 5.523941 4.196969 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955750 3.765188 2.422328 30 C 5.126401 4.131516 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705477 4.230374 32 H 6.297438 7.325436 9.051931 9.463204 10.891775 33 H 5.004953 6.456875 8.791499 8.601559 9.775754 34 H 2.958488 3.054359 4.257490 4.664584 6.008194 35 H 4.881861 5.286446 6.702378 6.299523 7.006681 36 H 1.085500 2.132696 4.487602 3.914775 4.949085 37 H 4.931516 3.482874 1.080120 2.213061 2.945917 38 H 6.298203 4.843574 2.718600 2.735295 2.162833 39 H 8.231052 6.870098 5.065384 4.654242 3.406311 40 H 6.949413 6.155288 5.899375 4.635143 3.406684 41 H 4.468935 3.733066 4.043130 2.677196 2.147317 42 H 2.751392 4.143581 6.477009 6.201734 7.348502 43 H 3.087596 4.117340 6.093122 6.141640 7.420842 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234559 13.615075 12.741061 11.366039 33 H 11.059412 12.181473 12.161599 11.015836 9.766588 34 H 6.925933 8.205665 8.662985 7.960909 6.633983 35 H 8.109422 8.965380 8.854935 7.866355 6.879899 36 H 6.272922 7.337068 7.316464 6.227068 4.935399 37 H 2.908882 4.244456 5.283864 5.315223 4.317223 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615418 9.730284 9.748832 8.657925 7.388609 43 H 8.523285 9.739191 9.983609 9.070101 7.753129 31 32 33 34 35 31 C 0.000000 32 H 15.027503 0.000000 33 H 13.451897 4.168916 0.000000 34 H 10.059095 5.528225 6.130958 0.000000 35 H 9.979483 7.857001 7.020313 4.186050 0.000000 36 H 8.635646 6.863097 4.858811 3.969504 5.130449 37 H 6.626118 9.746421 9.768510 4.951929 7.499755 38 H 4.586281 11.770466 11.275060 6.809514 8.467481 39 H 2.674206 14.048237 13.162647 8.982855 9.873112 40 H 2.674191 13.215161 11.196216 8.583213 8.042506 41 H 4.599868 10.737725 8.880628 6.245251 6.215626 42 H 11.057460 5.194264 2.568158 4.799961 6.248115 43 H 11.346088 4.809641 3.514653 4.755914 7.299885 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626182 2.241155 0.000000 39 H 8.338167 4.694480 2.459337 0.000000 40 H 6.546318 6.338278 4.959182 4.301983 0.000000 41 H 4.127263 4.792600 4.296596 4.958214 2.482307 42 H 2.485809 7.482484 8.849636 10.700967 8.920962 43 H 3.241979 6.968882 8.559624 10.612430 9.504711 41 42 43 41 H 0.000000 42 H 6.565878 0.000000 43 H 7.118323 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962024483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000009 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1768 1306. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000107 -0.000001158 2 9 0.000000122 0.000001438 -0.000000086 3 9 0.000000361 0.000001384 0.000000967 4 8 0.000000089 0.000001139 -0.000000476 5 1 0.000000254 0.000001196 -0.000001074 6 7 0.000000293 0.000002564 0.000000118 7 7 0.000000250 0.000001943 -0.000000348 8 7 0.000000440 0.000001450 0.000000119 9 7 -0.000000192 -0.000000673 0.000000098 10 7 -0.000000466 -0.000003692 0.000000597 11 6 0.000000553 0.000002816 -0.000000537 12 6 0.000000105 0.000001790 0.000000150 13 6 0.000000088 0.000001030 -0.000000203 14 6 0.000000195 0.000000105 -0.000000117 15 6 -0.000000117 0.000001606 -0.000000211 16 6 0.000000250 0.000000864 0.000000000 17 6 0.000000381 0.000001553 0.000000396 18 6 0.000000087 0.000000616 0.000000668 19 6 0.000000462 0.000002106 0.000001099 20 6 -0.000000059 0.000000340 0.000001202 21 6 0.000000083 0.000000082 0.000000108 22 6 -0.000000201 -0.000000465 -0.000000179 23 6 -0.000000150 -0.000000813 -0.000001046 24 6 -0.000000017 -0.000000890 -0.000000490 25 6 -0.000000219 -0.000001570 -0.000000191 26 6 -0.000000329 -0.000001972 -0.000000574 27 6 -0.000000357 -0.000002578 -0.000000415 28 6 -0.000000365 -0.000002667 0.000000270 29 6 -0.000000346 -0.000002369 0.000000623 30 6 -0.000000231 -0.000001849 0.000000347 31 6 -0.000000537 -0.000003242 0.000000585 32 1 0.000000319 0.000002833 -0.000000713 33 1 0.000000334 0.000001837 0.000000778 34 1 0.000000070 0.000001104 -0.000000567 35 1 0.000000185 0.000001153 0.000000915 36 1 0.000000035 0.000000102 0.000000470 37 1 -0.000000225 -0.000001025 -0.000001390 38 1 -0.000000335 -0.000001950 -0.000001078 39 1 -0.000000452 -0.000002856 -0.000000644 40 1 -0.000000306 -0.000002392 0.000001119 41 1 -0.000000184 -0.000001475 0.000000675 42 1 0.000000158 0.000000826 0.000000461 43 1 0.000000070 0.000000709 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 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 0.000000525 RMS 0.000000104 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 51 DE= 3.73D-11 DEPred=-5.71D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00017 0.00122 0.00222 0.00365 0.00836 Eigenvalues --- 0.01073 0.01491 0.01529 0.01697 0.01771 Eigenvalues --- 0.01802 0.01874 0.01973 0.02004 0.02074 Eigenvalues --- 0.02098 0.02144 0.02150 0.02166 0.02183 Eigenvalues --- 0.02190 0.02206 0.02217 0.02244 0.02368 Eigenvalues --- 0.02445 0.02499 0.02524 0.02541 0.02681 Eigenvalues --- 0.03198 0.03617 0.04244 0.05007 0.05775 Eigenvalues --- 0.05852 0.05969 0.06641 0.06743 0.07299 Eigenvalues --- 0.07678 0.08383 0.09134 0.09480 0.11852 Eigenvalues --- 0.12905 0.13708 0.15695 0.15793 0.15919 Eigenvalues --- 0.15984 0.16000 0.16007 0.16021 0.16098 Eigenvalues --- 0.16343 0.16903 0.18054 0.19426 0.20950 Eigenvalues --- 0.21982 0.22164 0.22648 0.22808 0.23652 Eigenvalues --- 0.23853 0.24119 0.24504 0.24581 0.24713 Eigenvalues --- 0.25049 0.25915 0.26411 0.27083 0.27878 Eigenvalues --- 0.29202 0.29746 0.30632 0.31451 0.32549 Eigenvalues --- 0.33115 0.33796 0.34147 0.34537 0.34952 Eigenvalues --- 0.34997 0.35145 0.35270 0.35346 0.35429 Eigenvalues --- 0.35448 0.35474 0.35580 0.35668 0.35922 Eigenvalues --- 0.36078 0.36126 0.37327 0.39835 0.41942 Eigenvalues --- 0.42503 0.42971 0.45484 0.45793 0.46307 Eigenvalues --- 0.46548 0.47027 0.48051 0.49074 0.49378 Eigenvalues --- 0.50550 0.51249 0.52136 0.52301 0.53641 Eigenvalues --- 0.55101 0.56256 0.56827 0.58916 0.62265 Eigenvalues --- 0.64763 0.67109 1.29405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.14817842D-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: 0.17816 0.82184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00001 0.00001 0.00001 2.94964 R22 2.77750 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79968 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74581 -0.00000 -0.00000 -0.00000 -0.00001 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00001 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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2.15349 -0.00000 -0.00001 -0.00001 -0.00001 2.15348 A41 2.06068 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 -0.00000 -0.00000 -0.00000 -0.00001 2.12905 A43 2.08491 0.00000 0.00001 0.00000 0.00001 2.08492 A44 2.18385 -0.00000 0.00000 -0.00000 0.00000 2.18385 A45 2.03215 0.00000 -0.00000 -0.00000 -0.00000 2.03215 A46 2.12848 0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 -0.00000 -0.00000 -0.00000 -0.00000 1.93511 A48 1.94947 -0.00000 -0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 -0.00000 -0.00000 0.00000 0.00000 2.25099 A55 1.99651 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 0.00000 0.00000 -0.00000 0.00000 2.07840 A57 2.20827 0.00000 -0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A76 3.14167 0.00000 0.00000 -0.00000 0.00000 3.14167 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0.00000 0.00001 -0.86417 D37 2.91915 0.00000 0.00001 0.00001 0.00002 2.91917 D38 1.61508 0.00000 0.00001 0.00001 0.00002 1.61510 D39 -0.03994 -0.00000 -0.00000 -0.00000 -0.00001 -0.03995 D40 -2.56014 -0.00000 -0.00000 0.00000 0.00000 -2.56014 D41 2.45099 -0.00000 -0.00001 -0.00000 -0.00001 2.45098 D42 -0.06920 -0.00000 -0.00001 -0.00000 -0.00001 -0.06921 D43 0.07406 0.00000 0.00000 0.00000 0.00001 0.07407 D44 2.66943 -0.00000 0.00000 0.00000 0.00001 2.66943 D45 -2.39730 0.00000 -0.00000 0.00000 0.00000 -2.39730 D46 0.19807 -0.00000 -0.00000 -0.00000 -0.00000 0.19807 D47 -2.87021 0.00000 0.00002 0.00001 0.00003 -2.87017 D48 0.28646 0.00000 0.00002 0.00001 0.00003 0.28649 D49 -0.28119 0.00000 0.00002 0.00001 0.00002 -0.28117 D50 2.87548 0.00000 0.00001 0.00001 0.00002 2.87550 D51 2.29924 0.00000 0.00003 0.00001 0.00004 2.29928 D52 -0.82727 0.00000 0.00002 0.00001 0.00004 -0.82724 D53 0.06237 -0.00000 -0.00003 -0.00002 -0.00005 0.06232 D54 3.06666 -0.00000 -0.00002 -0.00001 -0.00003 3.06663 D55 -2.48404 -0.00000 -0.00002 -0.00001 -0.00004 -2.48408 D56 0.52025 -0.00000 -0.00002 -0.00001 -0.00002 0.52023 D57 1.22968 -0.00000 -0.00003 -0.00002 -0.00005 1.22963 D58 -2.04921 -0.00000 -0.00003 -0.00001 -0.00004 -2.04925 D59 -0.20643 0.00000 -0.00001 -0.00001 -0.00002 -0.20644 D60 -2.55847 0.00000 -0.00001 -0.00000 -0.00001 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00001 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 0.00000 -0.00000 -0.00000 -0.00001 -0.20999 D65 -0.02279 0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83368 -0.00000 -0.00001 -0.00000 -0.00001 -2.83370 D68 0.50815 -0.00000 -0.00001 -0.00001 -0.00002 0.50813 D69 0.50615 -0.00000 -0.00001 -0.00000 -0.00001 0.50613 D70 -2.43520 -0.00000 -0.00001 -0.00001 -0.00002 -2.43522 D71 -0.27041 0.00000 0.00001 0.00000 0.00001 -0.27039 D72 2.65591 0.00000 0.00001 0.00001 0.00002 2.65593 D73 2.74659 -0.00000 0.00001 0.00001 0.00002 2.74661 D74 -0.25213 -0.00000 0.00000 0.00000 0.00001 -0.25212 D75 -0.11292 -0.00000 -0.00000 -0.00001 -0.00001 -0.11293 D76 3.01543 -0.00000 -0.00000 -0.00001 -0.00001 3.01542 D77 1.20662 0.00000 0.00000 -0.00000 -0.00000 1.20662 D78 -1.94821 0.00000 0.00000 -0.00000 -0.00000 -1.94821 D79 -2.73020 0.00000 -0.00000 -0.00000 -0.00001 -2.73021 D80 0.39816 -0.00000 -0.00000 -0.00000 -0.00001 0.39815 D81 0.00819 -0.00000 0.00000 -0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D85 -3.05906 0.00000 0.00002 -0.00001 0.00001 -3.05906 D86 0.08384 0.00000 0.00002 -0.00001 0.00001 0.08385 D87 0.08878 0.00000 0.00002 -0.00001 0.00001 0.08879 D88 -3.05150 0.00000 0.00002 -0.00001 0.00001 -3.05149 D89 -3.13539 -0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01191 0.00000 0.00000 -0.00000 0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.878970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646311 5.301169 7.296625 2 9 0 -1.111845 7.921425 3.842670 3 9 0 3.888681 9.620259 3.883450 4 8 0 3.115065 5.624581 4.903698 5 1 0 3.257111 5.387644 3.965588 6 7 0 5.256362 7.457100 0.950236 7 7 0 4.349498 6.053185 2.457968 8 7 0 4.951252 7.088495 3.082109 9 7 0 2.054179 7.542689 8.479315 10 7 0 -0.390729 9.413256 15.446706 11 6 0 4.555721 6.320179 1.180939 12 6 0 5.483451 7.914710 2.169803 13 6 0 4.939469 7.173632 4.534507 14 6 0 3.539695 6.927058 5.063238 15 6 0 2.419466 8.005472 4.927338 16 6 0 1.063557 7.509383 4.595166 17 6 0 0.117153 8.360205 4.154951 18 6 0 0.345685 9.791527 4.256652 19 6 0 1.633330 10.180036 4.202776 20 6 0 2.658840 9.344520 4.365250 21 6 0 3.075370 7.577886 6.296566 22 6 0 2.296015 6.917898 7.364739 23 6 0 1.008620 5.522751 8.872124 24 6 0 1.323593 6.765068 9.351144 25 6 0 0.953260 7.318337 10.667593 26 6 0 0.296771 6.535718 11.627023 27 6 0 -0.052122 7.069640 12.857136 28 6 0 0.257858 8.404604 13.144290 29 6 0 0.916745 9.196117 12.197390 30 6 0 1.259967 8.651472 10.969006 31 6 0 -0.101441 8.963271 14.419641 32 1 0 4.187695 5.672918 0.398142 33 1 0 6.011200 8.818552 2.437669 34 1 0 0.834426 6.458584 4.722417 35 1 0 -0.485721 10.427507 4.555500 36 1 0 3.702611 8.371873 6.689585 37 1 0 0.444432 4.734131 9.347970 38 1 0 0.058221 5.498438 11.419071 39 1 0 -0.559677 6.460526 13.596438 40 1 0 1.154537 10.228815 12.426600 41 1 0 1.769728 9.255046 10.227699 42 1 0 5.325962 8.148601 4.820327 43 1 0 5.584701 6.391720 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944117 5.281378 0.000000 4 O 2.826293 4.926260 4.195812 0.000000 5 H 3.701076 5.052022 4.280264 0.977940 0.000000 6 N 7.612960 7.009695 3.892756 4.855218 4.167973 7 N 5.593331 5.935822 3.868898 2.772927 1.977163 8 N 5.646177 6.167120 2.860251 2.972005 2.558035 9 N 2.567007 5.627222 5.366905 4.194002 5.144414 10 N 9.353214 11.721741 12.331467 11.738810 12.701510 11 C 6.848698 6.462979 4.317295 4.051948 3.210962 12 C 6.916541 6.804150 2.896338 4.281136 3.816739 13 C 4.688316 6.136467 2.741170 2.421634 2.518680 14 C 3.349095 4.910741 2.960916 1.379206 1.911670 15 C 3.677573 3.695094 2.419883 2.480536 2.911981 16 C 3.537470 2.338461 3.597730 2.802919 3.116059 17 C 4.643937 1.341820 3.985708 4.126953 4.327969 18 C 5.576413 2.406877 3.566712 5.044956 5.287277 19 C 5.777146 3.573091 2.345618 4.841384 5.065564 20 C 5.095770 4.064031 1.349323 3.786293 4.021756 21 C 2.868060 4.865428 3.264337 2.399386 3.203692 22 C 1.743722 5.002554 4.686013 2.898315 3.849624 23 C 1.714043 5.961998 7.069030 4.493983 5.398894 24 C 2.543265 6.132847 6.680380 4.928474 5.885576 25 C 3.989074 7.155973 7.742102 6.384723 7.345214 26 C 4.700821 8.031222 9.076295 7.346839 8.293327 27 C 6.077125 9.116422 10.127321 8.681961 9.635339 28 C 6.764192 9.414334 10.021170 9.154207 10.116626 29 C 6.302411 8.691454 8.839338 8.413467 9.367195 30 C 4.985998 7.546067 7.619305 7.027903 7.980540 31 C 8.197743 10.676080 11.285568 10.585175 11.547823 32 H 7.361107 6.708628 5.274305 4.631729 3.697843 33 H 7.418470 7.315506 2.690373 4.966925 4.657324 34 H 2.936889 2.588789 4.475325 2.435105 2.754833 35 H 6.191823 2.679665 4.498743 6.012903 6.305316 36 H 3.745143 5.611311 3.076928 3.328997 4.065004 37 H 2.444189 6.548983 8.099264 5.260868 6.108050 38 H 4.422161 8.040011 9.404649 7.197936 8.111694 39 H 6.774817 9.878012 11.140644 9.474506 10.415000 40 H 7.130230 9.173025 8.990623 9.035302 9.972285 41 H 4.923370 7.130961 6.698719 6.582947 7.508870 42 H 5.270650 6.515580 2.260375 3.356440 3.554378 43 H 4.715433 6.956761 3.797974 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613904 6.142406 0.000000 10 N 15.680045 14.229095 13.668377 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412547 12 C 1.322241 2.198673 1.340958 7.190844 14.595471 13 C 3.609401 2.432176 1.454939 4.901287 12.349211 14 C 4.488282 2.864763 2.437915 3.775625 11.377426 15 C 4.915896 3.692457 3.264301 3.600575 10.978896 16 C 5.555886 4.181571 4.192930 4.008622 11.112857 17 C 6.123502 5.110268 5.112412 4.808381 11.352118 18 C 6.363701 5.765499 5.467832 5.080069 11.220637 19 C 5.578508 5.239544 4.671416 5.041973 11.450359 20 C 4.687408 4.162804 3.462839 4.531859 11.493618 21 C 5.775341 4.322378 3.753821 2.410075 9.955274 22 C 7.085213 5.388963 5.041856 1.300434 8.874886 23 C 9.194636 7.251498 7.177755 2.308168 7.766552 24 C 9.301658 7.561664 7.250194 1.377874 6.863503 25 C 10.628404 8.974017 8.577665 2.459861 5.388405 26 C 11.808483 10.036384 9.746041 3.743065 4.831445 27 C 13.042408 11.337995 10.981132 4.881147 3.508998 28 C 13.212787 11.681959 11.180678 5.072638 2.595990 29 C 12.180104 10.794358 10.188605 4.225123 3.509229 30 C 10.852348 9.419876 8.847126 2.838791 4.832691 31 C 14.573932 13.090496 12.553252 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153087 3.226285 2.128824 7.333985 14.511148 34 H 5.897449 4.200929 4.476121 4.096018 11.191133 35 H 7.402214 6.849356 6.548326 5.492685 10.938742 36 H 6.015903 4.868405 4.027412 2.570604 9.722503 37 H 10.054410 8.028796 8.069415 3.351693 7.732159 38 H 11.851309 9.951089 9.796681 4.099387 5.634643 39 H 13.955139 12.179140 11.887632 5.847074 3.488646 40 H 12.498572 11.270194 10.563909 4.858568 3.489129 41 H 10.072762 8.790668 8.116372 2.463722 5.650720 42 H 3.931999 3.305297 2.070177 4.945694 12.132594 43 H 4.146392 2.796501 2.086430 5.127197 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537111 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630260 4.123135 2.682665 1.560884 0.000000 16 C 5.026566 5.057879 3.890900 2.586398 1.481529 17 C 5.719033 5.739028 4.980638 3.820038 2.454193 18 C 6.263759 5.854402 5.294660 4.365486 2.817868 19 C 5.707045 4.907964 4.480966 3.867362 2.423165 20 C 4.783789 3.852632 3.153200 2.665937 1.471834 21 C 5.472011 4.789830 2.596755 1.469787 1.577284 22 C 6.610819 6.175819 3.881168 2.616053 2.671887 23 C 8.507182 8.406347 6.082097 4.783934 4.869879 24 C 8.797547 8.378410 6.036678 4.829440 4.723304 25 C 10.196600 9.648353 7.316115 6.184783 5.964263 26 C 11.282986 10.873926 8.500904 7.331642 7.179957 27 C 12.574875 12.065479 9.705305 8.582909 8.358602 28 C 12.881701 12.164956 9.877304 8.846298 8.505889 29 C 11.953048 11.092759 8.887774 7.932504 7.518608 30 C 10.587879 9.788085 7.558143 6.561163 6.185751 31 C 14.280698 13.503667 11.239638 10.244331 9.867937 32 H 1.080353 3.137419 4.463947 4.874002 5.392686 33 H 3.152722 1.080371 2.872472 4.071818 4.445234 34 H 5.138994 5.499961 4.171089 2.766606 2.224232 35 H 7.326251 6.901936 6.326202 5.358630 3.800609 36 H 5.939902 4.879428 2.758616 2.181522 2.210481 37 H 9.280013 9.329194 7.023243 5.722631 5.843322 38 H 11.212587 10.991835 8.604073 7.386354 7.348693 39 H 13.428761 13.007768 10.623922 9.478292 9.295991 40 H 12.381857 11.370860 9.270651 8.414849 7.923524 41 H 9.910553 8.973178 6.840466 5.934978 5.484288 42 H 4.145062 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166326 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758803 2.369149 1.346058 0.000000 20 C 2.442441 2.733729 2.358452 1.332724 0.000000 21 C 2.635687 3.734915 4.063574 3.637942 2.650373 22 C 3.088582 4.138892 4.660658 4.591155 3.875187 23 C 4.716152 5.576520 6.321749 6.624453 6.135231 24 C 4.820887 5.567799 6.005798 6.185761 5.770234 25 C 6.076432 6.648238 6.898259 7.102512 6.836223 26 C 7.140237 7.693690 8.057608 8.377761 8.136467 27 C 8.348548 8.798990 9.029686 9.349506 9.199811 28 C 8.633544 8.990549 8.995630 9.219260 9.149847 29 C 7.788481 8.125203 7.983479 8.086745 8.024920 30 C 6.478332 6.915361 6.869595 6.946782 6.785777 31 C 9.999566 10.284714 10.206482 10.434284 10.433374 32 H 5.545075 6.156659 6.827305 6.427608 5.617474 33 H 5.554087 6.156211 6.029382 4.912737 3.902631 34 H 1.082993 2.110134 3.400635 3.841547 3.432883 35 H 3.304131 2.190350 1.088585 2.162414 3.331264 36 H 3.477799 4.390902 4.382183 3.706156 2.727276 37 H 5.538455 6.342158 7.176944 7.585801 7.140504 38 H 7.184725 7.807728 8.355447 8.744898 8.444641 39 H 9.206405 9.654458 9.957251 10.338517 10.192699 40 H 8.290654 8.543304 8.221527 8.237894 8.248046 41 H 5.938976 6.356887 6.161907 6.097040 5.930163 42 H 4.315946 5.255397 5.274476 4.259534 2.958185 43 H 4.670285 5.864429 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401419 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422327 30 C 5.126400 4.131515 3.774783 2.485969 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297426 7.325429 9.051930 9.463199 10.891768 33 H 5.004941 6.456865 8.791491 8.601546 9.775738 34 H 2.958482 3.054354 4.257487 4.664583 6.008196 35 H 4.881908 5.286514 6.702457 6.299625 7.006802 36 H 1.085501 2.132695 4.487600 3.914773 4.949082 37 H 4.931515 3.482872 1.080120 2.213061 2.945918 38 H 6.298202 4.843572 2.718601 2.735295 2.162833 39 H 8.231051 6.870098 5.065385 4.654243 3.406311 40 H 6.949413 6.155289 5.899375 4.635142 3.406684 41 H 4.468934 3.733066 4.043129 2.677195 2.147317 42 H 2.751393 4.143579 6.477004 6.201728 7.348495 43 H 3.087606 4.117348 6.093127 6.141647 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915179 13.234554 13.615066 12.741048 11.366027 33 H 11.059397 12.181456 12.161580 11.015815 9.766568 34 H 6.925937 8.205669 8.662988 7.960910 6.633983 35 H 8.109547 8.965513 8.855075 7.866493 6.880028 36 H 6.272918 7.337064 7.316461 6.227065 4.935396 37 H 2.908883 4.244457 5.283865 5.315223 4.317223 38 H 1.084481 2.132811 3.385563 3.875006 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615409 9.730275 9.748824 8.657918 7.388603 43 H 8.523289 9.739195 9.983616 9.070111 7.753138 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451877 4.168915 0.000000 34 H 10.059099 5.528204 6.130947 0.000000 35 H 9.979626 7.856881 7.020252 4.186049 0.000000 36 H 8.635643 6.863085 4.858796 3.969498 5.130504 37 H 6.626119 9.746423 9.768503 4.951926 7.499832 38 H 4.586282 11.770466 11.275047 6.809519 8.467597 39 H 2.674206 14.048235 13.162631 8.982861 9.873245 40 H 2.674191 13.215145 11.196194 8.583213 8.042645 41 H 4.599869 10.737709 8.880607 6.245248 6.215750 42 H 11.057452 5.194264 2.568160 4.799963 6.248137 43 H 11.346096 4.809640 3.514661 4.755908 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626178 2.241157 0.000000 39 H 8.338163 4.694482 2.459337 0.000000 40 H 6.546315 6.338277 4.959182 4.301983 0.000000 41 H 4.127260 4.792599 4.296595 4.958214 2.482308 42 H 2.485809 7.482479 8.849626 10.700957 8.920957 43 H 3.241994 6.968887 8.559624 10.612433 9.504723 41 42 43 41 H 0.000000 42 H 6.565873 0.000000 43 H 7.118335 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964063267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000001 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2724 80. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000100 -0.000000151 -0.000000971 2 9 0.000000214 0.000001486 -0.000000088 3 9 0.000000258 0.000001248 0.000001013 4 8 0.000000038 0.000000587 -0.000000997 5 1 0.000000068 0.000001294 -0.000000806 6 7 0.000000341 0.000002461 0.000000256 7 7 0.000000229 0.000001905 -0.000000608 8 7 0.000000355 0.000001684 0.000000040 9 7 -0.000000110 -0.000000647 -0.000000105 10 7 -0.000000521 -0.000003653 0.000000716 11 6 0.000000307 0.000002360 -0.000000640 12 6 0.000000331 0.000002141 0.000000355 13 6 0.000000218 0.000000928 0.000000032 14 6 0.000000049 0.000001474 -0.000000151 15 6 0.000000159 0.000000377 0.000000216 16 6 0.000000220 0.000001125 -0.000000108 17 6 0.000000121 0.000001122 0.000000153 18 6 0.000000339 0.000001654 0.000000869 19 6 0.000000129 0.000000654 0.000001141 20 6 0.000000296 0.000001496 0.000000804 21 6 0.000000137 0.000000303 0.000000127 22 6 -0.000000047 -0.000000080 -0.000000395 23 6 -0.000000274 -0.000000932 -0.000000926 24 6 -0.000000187 -0.000001121 -0.000000387 25 6 -0.000000253 -0.000001706 -0.000000235 26 6 -0.000000419 -0.000002103 -0.000000460 27 6 -0.000000426 -0.000002691 -0.000000419 28 6 -0.000000383 -0.000002570 0.000000327 29 6 -0.000000259 -0.000002301 0.000000558 30 6 -0.000000198 -0.000001550 0.000000505 31 6 -0.000000395 -0.000003380 0.000000238 32 1 0.000000361 0.000002795 -0.000000682 33 1 0.000000347 0.000001811 0.000000806 34 1 0.000000121 0.000001014 -0.000000591 35 1 0.000000243 0.000001078 0.000001150 36 1 0.000000033 -0.000000017 0.000000404 37 1 -0.000000251 -0.000001012 -0.000001350 38 1 -0.000000364 -0.000001909 -0.000001057 39 1 -0.000000470 -0.000002888 -0.000000696 40 1 -0.000000269 -0.000002407 0.000001086 41 1 -0.000000181 -0.000001467 0.000000746 42 1 0.000000182 0.000000788 0.000000450 43 1 0.000000011 0.000000802 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 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 0.000000313 RMS 0.000000064 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 52 DE= -4.96D-11 DEPred=-7.88D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00150 0.00315 0.00435 0.00829 Eigenvalues --- 0.01166 0.01515 0.01535 0.01724 0.01787 Eigenvalues --- 0.01802 0.01874 0.01968 0.02004 0.02076 Eigenvalues --- 0.02098 0.02128 0.02145 0.02159 0.02182 Eigenvalues --- 0.02191 0.02205 0.02217 0.02243 0.02353 Eigenvalues --- 0.02462 0.02500 0.02518 0.02563 0.02708 Eigenvalues --- 0.03180 0.03596 0.04244 0.05016 0.05789 Eigenvalues --- 0.05844 0.05984 0.06642 0.06713 0.07294 Eigenvalues --- 0.07878 0.08143 0.09150 0.10302 0.12603 Eigenvalues --- 0.12843 0.14268 0.15560 0.15842 0.15949 Eigenvalues --- 0.15987 0.16001 0.16007 0.16023 0.16110 Eigenvalues --- 0.16415 0.16977 0.17991 0.19703 0.21014 Eigenvalues --- 0.21917 0.22360 0.22575 0.22780 0.23614 Eigenvalues --- 0.23894 0.24146 0.24581 0.24748 0.24825 Eigenvalues --- 0.25065 0.25877 0.26521 0.27022 0.27984 Eigenvalues --- 0.28424 0.29907 0.30452 0.31497 0.32262 Eigenvalues --- 0.32588 0.33453 0.34274 0.34505 0.34966 Eigenvalues --- 0.35016 0.35154 0.35283 0.35344 0.35410 Eigenvalues --- 0.35440 0.35476 0.35584 0.35666 0.35918 Eigenvalues --- 0.36062 0.36088 0.36770 0.40044 0.41861 Eigenvalues --- 0.42469 0.42696 0.45713 0.45825 0.46583 Eigenvalues --- 0.46619 0.47673 0.48163 0.49219 0.49889 Eigenvalues --- 0.50470 0.50980 0.51969 0.52230 0.53730 Eigenvalues --- 0.55184 0.56217 0.56871 0.58832 0.61947 Eigenvalues --- 0.64772 0.66821 1.29346 Eigenvalue 1 is 8.56D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50175 0.49782 0.47974 0.47581 0.06241 D83 D90 D76 D78 D75 1 0.06138 0.05850 -0.05561 -0.05317 -0.05177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.36630926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86002 0.13998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00001 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 3.06664 D55 -2.48408 -0.00000 0.00001 0.00001 0.00001 -2.48407 D56 0.52023 -0.00000 0.00000 0.00000 0.00001 0.52024 D57 1.22963 0.00000 0.00001 0.00001 0.00002 1.22965 D58 -2.04925 0.00000 0.00001 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00001 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00001 0.50814 D69 0.50613 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00001 -2.43522 D71 -0.27039 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00000 -0.00001 2.65592 D73 2.74661 0.00000 -0.00000 -0.00000 -0.00001 2.74661 D74 -0.25212 0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00000 0.00001 -0.11293 D76 3.01542 0.00000 0.00000 0.00000 0.00000 3.01543 D77 1.20662 -0.00000 0.00000 0.00000 0.00000 1.20662 D78 -1.94821 -0.00000 0.00000 0.00000 0.00000 -1.94821 D79 -2.73021 0.00000 0.00000 0.00000 0.00000 -2.73020 D80 0.39815 0.00000 0.00000 0.00000 0.00000 0.39815 D81 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05906 -0.00000 -0.00000 0.00000 0.00000 -3.05905 D86 0.08385 -0.00000 -0.00000 0.00000 0.00000 0.08385 D87 0.08879 -0.00000 -0.00000 0.00000 0.00000 0.08879 D88 -3.05149 -0.00000 -0.00000 0.00000 0.00000 -3.05149 D89 -3.13539 0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01192 0.00000 -0.00000 0.00000 0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000010 0.000004 NO Predicted change in Energy=-7.822274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646317 5.301167 7.296625 2 9 0 -1.111852 7.921437 3.842693 3 9 0 3.888674 9.620259 3.883432 4 8 0 3.115066 5.624582 4.903694 5 1 0 3.257111 5.387645 3.965584 6 7 0 5.256367 7.457091 0.950231 7 7 0 4.349503 6.053179 2.457966 8 7 0 4.951255 7.088491 3.082105 9 7 0 2.054179 7.542690 8.479312 10 7 0 -0.390739 9.413259 15.446699 11 6 0 4.555727 6.320169 1.180937 12 6 0 5.483454 7.914704 2.169798 13 6 0 4.939470 7.173634 4.534503 14 6 0 3.539695 6.927060 5.063234 15 6 0 2.419467 8.005472 4.927337 16 6 0 1.063556 7.509387 4.595169 17 6 0 0.117148 8.360213 4.154969 18 6 0 0.345683 9.791534 4.256681 19 6 0 1.633329 10.180037 4.202793 20 6 0 2.658840 9.344522 4.365250 21 6 0 3.075373 7.577886 6.296564 22 6 0 2.296017 6.917898 7.364737 23 6 0 1.008625 5.522749 8.872123 24 6 0 1.323595 6.765068 9.351142 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296772 6.535717 11.627021 27 6 0 -0.052123 7.069639 12.857133 28 6 0 0.257853 8.404605 13.144285 29 6 0 0.916737 9.196119 12.197384 30 6 0 1.259962 8.651473 10.969002 31 6 0 -0.101449 8.963272 14.419635 32 1 0 4.187704 5.672904 0.398141 33 1 0 6.011201 8.818548 2.437661 34 1 0 0.834426 6.458586 4.722412 35 1 0 -0.485717 10.427513 4.555548 36 1 0 3.702614 8.371873 6.689584 37 1 0 0.444438 4.734129 9.347970 38 1 0 0.058227 5.498436 11.419070 39 1 0 -0.559676 6.460524 13.596436 40 1 0 1.154526 10.228818 12.426593 41 1 0 1.769721 9.255049 10.227693 42 1 0 5.325962 8.148603 4.820320 43 1 0 5.584701 6.391723 4.943945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944123 5.281374 0.000000 4 O 2.826293 4.926266 4.195812 0.000000 5 H 3.701076 5.052033 4.280261 0.977940 0.000000 6 N 7.612961 7.009719 3.892755 4.855217 4.167971 7 N 5.593331 5.935845 3.868898 2.772926 1.977161 8 N 5.646177 6.167135 2.860253 2.972004 2.558033 9 N 2.567007 5.627205 5.366916 4.194003 5.144415 10 N 9.353214 11.721710 12.331479 11.738811 12.701510 11 C 6.848699 6.463007 4.317294 4.051947 3.210960 12 C 6.916542 6.804166 2.896339 4.281135 3.816737 13 C 4.688315 6.136473 2.741174 2.421634 2.518681 14 C 3.349096 4.910743 2.960919 1.379207 1.911671 15 C 3.677574 3.695095 2.419885 2.480534 2.911980 16 C 3.537472 2.338462 3.597728 2.802921 3.116063 17 C 4.643933 1.341820 3.985707 4.126957 4.327978 18 C 5.576406 2.406877 3.566712 5.044958 5.287286 19 C 5.777139 3.573089 2.345619 4.841382 5.065566 20 C 5.095771 4.064032 1.349322 3.786293 4.021758 21 C 2.868060 4.865425 3.264346 2.399387 3.203693 22 C 1.743723 5.002545 4.686021 2.898316 3.849625 23 C 1.714043 5.961987 7.069039 4.493983 5.398895 24 C 2.543265 6.132830 6.680390 4.928475 5.885577 25 C 3.989074 7.155950 7.742112 6.384724 7.345215 26 C 4.700821 8.031201 9.076306 7.346840 8.293328 27 C 6.077125 9.116398 10.127332 8.681962 9.635340 28 C 6.764192 9.414305 10.021181 9.154208 10.116627 29 C 6.302411 8.691424 8.839350 8.413468 9.367196 30 C 4.985998 7.546040 7.619316 7.027904 7.980541 31 C 8.197743 10.676050 11.285579 10.585176 11.547823 32 H 7.361108 6.708661 5.274303 4.631727 3.697840 33 H 7.418471 7.315518 2.690374 4.966924 4.657322 34 H 2.936896 2.588790 4.475321 2.435106 2.754833 35 H 6.191809 2.679669 4.498744 6.012902 6.305322 36 H 3.745142 5.611306 3.076942 3.328997 4.065005 37 H 2.444189 6.548973 8.099272 5.260869 6.108051 38 H 4.422160 8.039994 9.404658 7.197937 8.111695 39 H 6.774816 9.877989 11.140655 9.474507 10.415001 40 H 7.130230 9.172993 8.990635 9.035303 9.972286 41 H 4.923370 7.130933 6.698731 6.582948 7.508871 42 H 5.270651 6.515582 2.260382 3.356441 3.554378 43 H 4.715430 6.956767 3.797978 2.586354 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613907 6.142409 0.000000 10 N 15.680050 14.229097 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901288 12.349213 14 C 4.488283 2.864764 2.437915 3.775626 11.377427 15 C 4.915901 3.692462 3.264304 3.600574 10.978894 16 C 5.555895 4.181582 4.192937 4.008617 11.112848 17 C 6.123524 5.110289 5.112426 4.808365 11.352093 18 C 6.363729 5.765523 5.467848 5.080047 11.220602 19 C 5.578531 5.239560 4.671427 5.041957 11.450337 20 C 4.687419 4.162813 3.462846 4.531856 11.493614 21 C 5.775344 4.322381 3.753823 2.410075 9.955274 22 C 7.085216 5.388965 5.041857 1.300434 8.874885 23 C 9.194637 7.251498 7.177756 2.308169 7.766552 24 C 9.301661 7.561665 7.250196 1.377874 6.863502 25 C 10.628407 8.974019 8.577667 2.459861 5.388405 26 C 11.808486 10.036385 9.746043 3.743066 4.831445 27 C 13.042411 11.337997 10.981134 4.881147 3.508998 28 C 13.212792 11.681961 11.180681 5.072638 2.595990 29 C 12.180109 10.794361 10.188608 4.225123 3.509229 30 C 10.852353 9.419879 8.847129 2.838792 4.832691 31 C 14.573936 13.090498 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168224 33 H 2.153087 3.226285 2.128824 7.333988 14.511154 34 H 5.897451 4.200933 4.476122 4.096020 11.191132 35 H 7.402246 6.849380 6.548341 5.492650 10.938688 36 H 6.015907 4.868408 4.027415 2.570605 9.722504 37 H 10.054411 8.028796 8.069416 3.351693 7.732158 38 H 11.851311 9.951089 9.796682 4.099387 5.634643 39 H 13.955142 12.179141 11.887634 5.847074 3.488646 40 H 12.498578 11.270198 10.563913 4.858568 3.489129 41 H 10.072768 8.790671 8.116376 2.463722 5.650720 42 H 3.931999 3.305297 2.070177 4.945697 12.132599 43 H 4.146392 2.796501 2.086430 5.127195 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622929 1.516484 0.000000 15 C 4.630266 4.123139 2.682663 1.560881 0.000000 16 C 5.026578 5.057886 3.890902 2.586398 1.481530 17 C 5.719059 5.739043 4.980642 3.820039 2.454194 18 C 6.263789 5.854422 5.294664 4.365485 2.817868 19 C 5.707067 4.907980 4.480967 3.867358 2.423162 20 C 4.783800 3.852640 3.153200 2.665935 1.471835 21 C 5.472015 4.789833 2.596755 1.469787 1.577284 22 C 6.610821 6.175821 3.881168 2.616053 2.671886 23 C 8.507183 8.406349 6.082097 4.783936 4.869879 24 C 8.797549 8.378413 6.036679 4.829441 4.723303 25 C 10.196602 9.648357 7.316117 6.184784 5.964262 26 C 11.282988 10.873929 8.500905 7.331643 7.179957 27 C 12.574878 12.065483 9.705307 8.582910 8.358601 28 C 12.881704 12.164961 9.877306 8.846300 8.505887 29 C 11.953052 11.092764 8.887777 7.932505 7.518606 30 C 10.587883 9.788090 7.558146 6.561165 6.185749 31 C 14.280701 13.503672 11.239640 10.244332 9.867935 32 H 1.080353 3.137420 4.463948 4.874003 5.392693 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138997 5.499962 4.171090 2.766606 2.224232 35 H 7.326284 6.901957 6.326201 5.358625 3.800606 36 H 5.939906 4.879432 2.758616 2.181523 2.210482 37 H 9.280013 9.329196 7.023244 5.722633 5.843323 38 H 11.212588 10.991837 8.604074 7.386355 7.348693 39 H 13.428763 13.007771 10.623924 9.478293 9.295990 40 H 12.381861 11.370866 9.270654 8.414850 7.923521 41 H 9.910558 8.973183 6.840469 5.934980 5.484286 42 H 4.145063 2.665479 1.087030 2.177596 2.911984 43 H 3.901812 3.166326 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332723 0.000000 21 C 2.635686 3.734910 4.063566 3.637933 2.650373 22 C 3.088580 4.138883 4.660644 4.591143 3.875186 23 C 4.716151 5.576510 6.321734 6.624442 6.135231 24 C 4.820883 5.567784 6.005776 6.185746 5.770233 25 C 6.076426 6.648219 6.898232 7.102494 6.836221 26 C 7.140233 7.693673 8.057583 8.377745 8.136465 27 C 8.348542 8.798970 9.029658 9.349487 9.199809 28 C 8.633536 8.990526 8.995598 9.219239 9.149843 29 C 7.788472 8.125178 7.983445 8.086723 8.024916 30 C 6.478324 6.915338 6.869563 6.946761 6.785773 31 C 9.999558 10.284689 10.206448 10.434262 10.433370 32 H 5.545089 6.156688 6.827340 6.427633 5.617487 33 H 5.554092 6.156223 6.029397 4.912750 3.902637 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382173 3.706147 2.727276 37 H 5.538454 6.342149 7.176930 7.585791 7.140504 38 H 7.184722 7.807714 8.355426 8.744884 8.444640 39 H 9.206399 9.654439 9.957224 10.338499 10.192697 40 H 8.290644 8.543278 8.221490 8.237871 8.248041 41 H 5.938967 6.356863 6.161873 6.097018 5.930158 42 H 4.315947 5.255398 5.274475 4.259531 2.958184 43 H 4.670286 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422327 30 C 5.126400 4.131516 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230375 32 H 6.297430 7.325431 9.051931 9.463201 10.891770 33 H 5.004944 6.456868 8.791493 8.601550 9.775742 34 H 2.958484 3.054357 4.257492 4.664586 6.008197 35 H 4.881892 5.286491 6.702431 6.299591 7.006760 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298202 4.843573 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065385 4.654242 3.406311 40 H 6.949413 6.155289 5.899375 4.635143 3.406684 41 H 4.468935 3.733066 4.043130 2.677196 2.147317 42 H 2.751394 4.143580 6.477007 6.201731 7.348499 43 H 3.087603 4.117346 6.093125 6.141645 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915180 13.234556 13.615069 12.741052 11.366030 33 H 11.059401 12.181460 12.161585 11.015822 9.766574 34 H 6.925939 8.205671 8.662988 7.960909 6.633982 35 H 8.109506 8.965469 8.855024 7.866440 6.879978 36 H 6.272919 7.337065 7.316462 6.227067 4.935397 37 H 2.908883 4.244456 5.283864 5.315222 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615412 9.730279 9.748829 8.657923 7.388608 43 H 8.523287 9.739194 9.983616 9.070111 7.753138 31 32 33 34 35 31 C 0.000000 32 H 15.027497 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059098 5.528208 6.130947 0.000000 35 H 9.979573 7.856921 7.020268 4.186049 0.000000 36 H 8.635644 6.863089 4.858800 3.969501 5.130485 37 H 6.626118 9.746423 9.768505 4.951931 7.499808 38 H 4.586282 11.770467 11.275050 6.809523 8.467562 39 H 2.674206 14.048236 13.162635 8.982862 9.873202 40 H 2.674191 13.215149 11.196201 8.583211 8.042588 41 H 4.599868 10.737714 8.880613 6.245246 6.215698 42 H 11.057456 5.194264 2.568159 4.799963 6.248132 43 H 11.346095 4.809640 3.514661 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626178 2.241156 0.000000 39 H 8.338164 4.694481 2.459337 0.000000 40 H 6.546317 6.338277 4.959182 4.301983 0.000000 41 H 4.127262 4.792599 4.296595 4.958214 2.482308 42 H 2.485811 7.482481 8.849628 10.700960 8.920962 43 H 3.241991 6.968885 8.559622 10.612431 9.504724 41 42 43 41 H 0.000000 42 H 6.565878 0.000000 43 H 7.118336 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962826174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3431 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1042 322. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000162 -0.000001043 2 9 0.000000307 0.000001460 -0.000000048 3 9 0.000000290 0.000001267 0.000001032 4 8 0.000000050 0.000000811 -0.000000777 5 1 0.000000122 0.000001317 -0.000000880 6 7 0.000000395 0.000002564 0.000000088 7 7 0.000000229 0.000001899 -0.000000554 8 7 0.000000208 0.000001523 -0.000000120 9 7 -0.000000114 -0.000000613 0.000000081 10 7 -0.000000498 -0.000003697 0.000000666 11 6 0.000000313 0.000002465 -0.000000319 12 6 0.000000323 0.000002067 0.000000388 13 6 0.000000198 0.000000977 -0.000000014 14 6 0.000000190 0.000000720 -0.000000168 15 6 0.000000107 0.000000909 0.000000190 16 6 0.000000091 0.000001051 -0.000000091 17 6 0.000000108 0.000001445 0.000000177 18 6 0.000000156 0.000001020 0.000000866 19 6 0.000000213 0.000001428 0.000001060 20 6 0.000000308 0.000001015 0.000000870 21 6 0.000000072 0.000000188 0.000000024 22 6 -0.000000087 -0.000000273 -0.000000342 23 6 -0.000000212 -0.000000809 -0.000000994 24 6 -0.000000167 -0.000001111 -0.000000443 25 6 -0.000000263 -0.000001630 -0.000000201 26 6 -0.000000339 -0.000002049 -0.000000608 27 6 -0.000000442 -0.000002664 -0.000000395 28 6 -0.000000372 -0.000002709 0.000000214 29 6 -0.000000238 -0.000002236 0.000000581 30 6 -0.000000229 -0.000001769 0.000000402 31 6 -0.000000462 -0.000003224 0.000000500 32 1 0.000000360 0.000002822 -0.000000705 33 1 0.000000348 0.000001854 0.000000799 34 1 0.000000112 0.000000978 -0.000000546 35 1 0.000000258 0.000001114 0.000001002 36 1 0.000000057 0.000000063 0.000000431 37 1 -0.000000230 -0.000001003 -0.000001404 38 1 -0.000000364 -0.000001905 -0.000001055 39 1 -0.000000478 -0.000002875 -0.000000674 40 1 -0.000000267 -0.000002406 0.000001110 41 1 -0.000000163 -0.000001454 0.000000734 42 1 0.000000154 0.000000842 0.000000459 43 1 0.000000063 0.000000788 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000038 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 53 DE= 1.46D-11 DEPred=-7.82D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00162 0.00267 0.00387 0.00818 Eigenvalues --- 0.01170 0.01505 0.01538 0.01718 0.01790 Eigenvalues --- 0.01804 0.01876 0.01975 0.02014 0.02075 Eigenvalues --- 0.02098 0.02145 0.02157 0.02179 0.02183 Eigenvalues --- 0.02191 0.02206 0.02218 0.02245 0.02370 Eigenvalues --- 0.02449 0.02502 0.02519 0.02575 0.02706 Eigenvalues --- 0.03220 0.03621 0.04375 0.05084 0.05801 Eigenvalues --- 0.05874 0.05970 0.06653 0.06755 0.07316 Eigenvalues --- 0.07985 0.08125 0.09149 0.09955 0.12431 Eigenvalues --- 0.12907 0.14520 0.15804 0.15890 0.15981 Eigenvalues --- 0.15998 0.16000 0.16006 0.16033 0.16101 Eigenvalues --- 0.16372 0.16947 0.18076 0.19835 0.21034 Eigenvalues --- 0.22014 0.22410 0.22799 0.22884 0.23754 Eigenvalues --- 0.23925 0.24183 0.24600 0.24709 0.24877 Eigenvalues --- 0.25061 0.25814 0.26378 0.26681 0.27913 Eigenvalues --- 0.29011 0.29956 0.30406 0.31462 0.32694 Eigenvalues --- 0.33166 0.33602 0.34253 0.34539 0.34973 Eigenvalues --- 0.35038 0.35173 0.35288 0.35353 0.35425 Eigenvalues --- 0.35452 0.35492 0.35575 0.35675 0.35925 Eigenvalues --- 0.36092 0.36190 0.36893 0.40238 0.42018 Eigenvalues --- 0.42514 0.43850 0.45761 0.45963 0.46611 Eigenvalues --- 0.46755 0.47658 0.48191 0.49015 0.50298 Eigenvalues --- 0.50713 0.50899 0.52041 0.52311 0.53724 Eigenvalues --- 0.55163 0.56369 0.56832 0.58983 0.62603 Eigenvalues --- 0.65248 0.66493 1.29878 Eigenvalue 1 is 7.89D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50428 0.50070 0.48110 0.47752 0.06252 D83 D90 D4 D99 D84 1 0.06246 0.05895 -0.05034 -0.04860 0.04021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.61009078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00022256 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 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00001 0.00001 2.94965 R22 2.77750 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00001 -0.00001 2.74580 R29 2.54368 0.00000 0.00000 0.00001 0.00001 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51849 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 -0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00001 -0.00001 2.11736 A25 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00001 -0.00001 2.03197 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 0.00000 0.00000 1.94751 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10969 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01747 0.00000 0.00000 0.00001 0.00001 2.01748 A38 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06530 A39 2.18092 -0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 -0.00000 0.00000 -0.00002 -0.00002 2.15347 A41 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00001 -0.00001 2.12904 A43 2.08492 0.00000 0.00000 0.00001 0.00001 2.08493 A44 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18384 A45 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 -0.00000 0.00000 -0.00000 -0.00000 1.93511 A48 1.94947 0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 -0.00000 0.00000 -0.00001 -0.00001 2.10004 A54 2.25099 -0.00000 0.00000 0.00000 0.00000 2.25100 A55 1.99651 0.00000 0.00000 -0.00000 -0.00000 1.99650 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 -0.00000 0.00000 0.00001 0.00001 2.20827 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 0.00000 -0.00001 -0.00001 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 0.00000 0.00000 0.00001 0.00001 3.13767 D3 -0.00908 -0.00000 0.00000 0.00001 0.00001 -0.00908 D4 3.13155 0.00000 0.00000 0.00004 0.00004 3.13159 D5 -0.89801 0.00000 0.00000 0.00001 0.00001 -0.89800 D6 1.64447 -0.00000 0.00000 0.00000 0.00000 1.64447 D7 2.86402 -0.00000 0.00000 0.00000 0.00000 2.86402 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 0.00000 0.00000 -0.00000 -0.00000 0.00551 D11 -3.13133 0.00000 0.00000 0.00001 0.00001 -3.13132 D12 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 0.00001 0.00001 3.13375 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 0.00000 0.00000 -0.00001 -0.00001 3.13424 D18 -3.13700 0.00000 0.00000 -0.00001 -0.00001 -3.13701 D19 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D20 -0.82772 0.00000 0.00000 -0.00001 -0.00001 -0.82772 D21 -2.98098 0.00000 0.00000 -0.00001 -0.00001 -2.98099 D22 1.22524 0.00000 0.00000 -0.00001 -0.00001 1.22523 D23 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-0.00001 -0.00001 2.45097 D42 -0.06921 0.00000 0.00000 -0.00000 -0.00000 -0.06921 D43 0.07406 -0.00000 0.00000 0.00001 0.00001 0.07407 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 -0.00000 -0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 -0.00001 -0.00001 0.19806 D47 -2.87019 0.00000 0.00000 0.00003 0.00003 -2.87016 D48 0.28648 0.00000 0.00000 0.00003 0.00003 0.28650 D49 -0.28117 0.00000 0.00000 0.00003 0.00003 -0.28115 D50 2.87549 0.00000 0.00000 0.00002 0.00002 2.87551 D51 2.29927 0.00000 0.00000 0.00004 0.00004 2.29931 D52 -0.82725 0.00000 0.00000 0.00003 0.00003 -0.82722 D53 0.06233 -0.00000 0.00000 -0.00005 -0.00005 0.06228 D54 3.06664 -0.00000 0.00000 -0.00003 -0.00003 3.06661 D55 -2.48407 -0.00000 0.00000 -0.00004 -0.00004 -2.48411 D56 0.52024 -0.00000 0.00000 -0.00002 -0.00002 0.52021 D57 1.22965 -0.00000 0.00000 -0.00005 -0.00005 1.22959 D58 -2.04923 -0.00000 0.00000 -0.00003 -0.00003 -2.04927 D59 -0.20644 -0.00000 0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55847 -0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00001 -0.00001 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00001 -0.00001 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00002 -0.00002 0.50812 D69 0.50614 -0.00000 0.00000 -0.00001 -0.00001 0.50613 D70 -2.43522 -0.00000 0.00000 -0.00002 -0.00002 -2.43524 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27039 D72 2.65592 0.00000 0.00000 0.00002 0.00002 2.65594 D73 2.74661 -0.00000 0.00000 0.00003 0.00003 2.74664 D74 -0.25212 0.00000 0.00000 0.00001 0.00001 -0.25211 D75 -0.11293 -0.00000 0.00000 -0.00000 -0.00000 -0.11293 D76 3.01543 -0.00000 0.00000 0.00000 0.00000 3.01543 D77 1.20662 -0.00000 0.00000 0.00001 0.00001 1.20663 D78 -1.94821 -0.00000 0.00000 0.00001 0.00001 -1.94820 D79 -2.73020 -0.00000 0.00000 0.00000 0.00000 -2.73020 D80 0.39815 -0.00000 0.00000 0.00001 0.00001 0.39816 D81 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00818 D82 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00005 -0.00005 -3.13239 D84 0.00325 0.00000 0.00000 -0.00003 -0.00003 0.00322 D85 -3.05905 -0.00000 0.00000 -0.00038 -0.00038 -3.05943 D86 0.08385 -0.00000 0.00000 -0.00037 -0.00037 0.08348 D87 0.08879 -0.00000 0.00000 -0.00039 -0.00039 0.08839 D88 -3.05149 -0.00000 0.00000 -0.00039 -0.00039 -3.05188 D89 -3.13539 -0.00000 0.00000 -0.00002 -0.00002 -3.13541 D90 0.01192 -0.00000 0.00000 -0.00005 -0.00005 0.01187 D91 0.00490 -0.00000 0.00000 -0.00002 -0.00002 0.00488 D92 -3.13098 -0.00000 0.00000 -0.00005 -0.00005 -3.13103 D93 3.13650 0.00000 0.00000 0.00002 0.00002 3.13651 D94 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00396 D95 -0.00381 0.00000 0.00000 0.00002 0.00002 -0.00379 D96 3.13890 -0.00000 0.00000 0.00001 0.00001 3.13892 D97 -0.00250 -0.00000 0.00000 0.00001 0.00001 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13347 -0.00000 0.00000 0.00004 0.00004 3.13351 D100 -0.00539 0.00000 0.00000 0.00002 0.00002 -0.00536 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00002 0.00002 3.13785 D104 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D105 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D106 -3.14065 0.00000 0.00000 -0.00001 -0.00001 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001281 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-5.445414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646429 5.301139 7.296670 2 9 0 -1.111863 7.921210 3.842660 3 9 0 3.888587 9.620298 3.883453 4 8 0 3.115145 5.624588 4.903725 5 1 0 3.257201 5.387645 3.965618 6 7 0 5.256320 7.457164 0.950224 7 7 0 4.349531 6.053226 2.457980 8 7 0 4.951243 7.088571 3.082104 9 7 0 2.054183 7.542701 8.479318 10 7 0 -0.390699 9.413286 15.446710 11 6 0 4.555731 6.320213 1.180947 12 6 0 5.483399 7.914798 2.169784 13 6 0 4.939476 7.173716 4.534501 14 6 0 3.539718 6.927084 5.063248 15 6 0 2.419438 8.005450 4.927337 16 6 0 1.063554 7.509291 4.595179 17 6 0 0.117112 8.360056 4.154934 18 6 0 0.345577 9.791389 4.256596 19 6 0 1.633203 10.179968 4.202720 20 6 0 2.658748 9.344500 4.365228 21 6 0 3.075370 7.577910 6.296566 22 6 0 2.296052 6.917902 7.364754 23 6 0 1.008726 5.522720 8.872163 24 6 0 1.323628 6.765064 9.351159 25 6 0 0.953272 7.318343 10.667598 26 6 0 0.296417 6.535849 11.626880 27 6 0 -0.052469 7.069776 12.856993 28 6 0 0.257875 8.404624 13.144294 29 6 0 0.917112 9.196016 12.197538 30 6 0 1.260328 8.651365 10.969155 31 6 0 -0.101418 8.963296 14.419646 32 1 0 4.187728 5.672927 0.398160 33 1 0 6.011105 8.818669 2.437635 34 1 0 0.834470 6.458484 4.722460 35 1 0 -0.485867 10.427337 4.555411 36 1 0 3.702577 8.371931 6.689573 37 1 0 0.444609 4.734063 9.348032 38 1 0 0.057549 5.498667 11.418807 39 1 0 -0.560310 6.460758 13.596178 40 1 0 1.155181 10.228625 12.426859 41 1 0 1.770359 9.254848 10.227958 42 1 0 5.325930 8.148701 4.820313 43 1 0 5.584746 6.391832 4.943935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138398 0.000000 3 F 5.944111 5.281388 0.000000 4 O 2.826292 4.926248 4.195815 0.000000 5 H 3.701077 5.052008 4.280275 0.977940 0.000000 6 N 7.612958 7.009656 3.892772 4.855217 4.167972 7 N 5.593327 5.935784 3.868908 2.772924 1.977159 8 N 5.646173 6.167089 2.860252 2.972004 2.558032 9 N 2.567007 5.627230 5.366882 4.194003 5.144415 10 N 9.353224 11.721789 12.331425 11.738811 12.701513 11 C 6.848694 6.462935 4.317311 4.051945 3.210959 12 C 6.916539 6.804119 2.896346 4.281136 3.816737 13 C 4.688313 6.136456 2.741167 2.421633 2.518676 14 C 3.349091 4.910736 2.960917 1.379204 1.911669 15 C 3.677578 3.695093 2.419881 2.480538 2.911985 16 C 3.537476 2.338461 3.597737 2.802914 3.116058 17 C 4.643952 1.341820 3.985716 4.126944 4.327959 18 C 5.576434 2.406875 3.566711 5.044949 5.287267 19 C 5.777169 3.573097 2.345617 4.841389 5.065566 20 C 5.095774 4.064030 1.349324 3.786294 4.021758 21 C 2.868060 4.865432 3.264320 2.399387 3.203693 22 C 1.743723 5.002565 4.685997 2.898317 3.849626 23 C 1.714043 5.962009 7.069015 4.493982 5.398895 24 C 2.543267 6.132850 6.680358 4.928478 5.885579 25 C 3.989078 7.155978 7.742073 6.384726 7.345218 26 C 4.700826 8.030975 9.076242 7.346866 8.293344 27 C 6.077131 9.116219 10.127265 8.681982 9.635353 28 C 6.764201 9.414365 10.021133 9.154210 10.116630 29 C 6.302419 8.691712 8.839326 8.413450 9.367188 30 C 4.986004 7.546347 7.619301 7.027884 7.980532 31 C 8.197753 10.676121 11.285528 10.585178 11.547826 32 H 7.361105 6.708578 5.274324 4.631726 3.697841 33 H 7.418465 7.315477 2.690368 4.966924 4.657322 34 H 2.936883 2.588789 4.475335 2.435100 2.754837 35 H 6.191857 2.679657 4.498742 6.012903 6.305308 36 H 3.745141 5.611319 3.076902 3.328997 4.065004 37 H 2.444184 6.549017 8.099253 5.260861 6.108045 38 H 4.422169 8.039543 9.404587 7.197989 8.111727 39 H 6.774823 9.877664 11.140574 9.474539 10.415020 40 H 7.130238 9.173447 8.990625 9.035273 9.972270 41 H 4.923375 7.131467 6.698745 6.582909 7.508852 42 H 5.270644 6.515577 2.260367 3.356438 3.554375 43 H 4.715433 6.956750 3.797969 2.586351 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182191 6.613899 6.142402 0.000000 10 N 15.680030 14.229086 13.668362 7.617157 0.000000 11 C 1.355254 1.320839 2.088349 7.811430 15.412536 12 C 1.322240 2.198673 1.340958 7.190841 14.595453 13 C 3.609401 2.432174 1.454938 4.901290 12.349200 14 C 4.488282 2.864759 2.437911 3.775624 11.377419 15 C 4.915887 3.692447 3.264290 3.600572 10.978892 16 C 5.555870 4.181553 4.192914 4.008616 11.112865 17 C 6.123466 5.110234 5.112383 4.808390 11.352153 18 C 6.363655 5.765461 5.467798 5.080090 11.220682 19 C 5.578474 5.239519 4.671393 5.041993 11.450383 20 C 4.687395 4.162791 3.462825 4.531856 11.493611 21 C 5.775335 4.322371 3.753814 2.410076 9.955268 22 C 7.085209 5.388959 5.041851 1.300433 8.874884 23 C 9.194631 7.251493 7.177751 2.308167 7.766567 24 C 9.301655 7.561662 7.250193 1.377874 6.863507 25 C 10.628399 8.974014 8.577662 2.459860 5.388409 26 C 11.808490 10.036403 9.746081 3.743079 4.831446 27 C 13.042410 11.338009 10.981163 4.881155 3.508999 28 C 13.212777 11.681953 11.180669 5.072636 2.595990 29 C 12.180082 10.794332 10.188556 4.225108 3.509230 30 C 10.852329 9.419851 8.847076 2.838773 4.832692 31 C 14.573919 13.090489 12.553240 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564647 16.168213 33 H 2.153088 3.226285 2.128823 7.333979 14.511123 34 H 5.897447 4.200923 4.476113 4.095999 11.191132 35 H 7.402162 6.849317 6.548294 5.492725 10.938819 36 H 6.015899 4.868400 4.027407 2.570606 9.722488 37 H 10.054403 8.028787 8.069406 3.351692 7.732189 38 H 11.851336 9.951134 9.796767 4.099417 5.634640 39 H 13.955148 12.179165 11.887688 5.847088 3.488647 40 H 12.498539 11.270154 10.563828 4.858546 3.489129 41 H 10.072732 8.790624 8.116280 2.463685 5.650721 42 H 3.932004 3.305297 2.070178 4.945694 12.132573 43 H 4.146387 2.796494 2.086429 5.127212 12.455658 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481673 2.537113 0.000000 14 C 4.058674 3.622928 1.516484 0.000000 15 C 4.630249 4.123127 2.682665 1.560888 0.000000 16 C 5.026548 5.057866 3.890895 2.586395 1.481528 17 C 5.718994 5.738999 4.980629 3.820036 2.454192 18 C 6.263711 5.854366 5.294653 4.365486 2.817867 19 C 5.707013 4.907936 4.480968 3.867372 2.423173 20 C 4.783775 3.852620 3.153201 2.665941 1.471833 21 C 5.472005 4.789826 2.596755 1.469786 1.577284 22 C 6.610814 6.175816 3.881168 2.616051 2.671888 23 C 8.507176 8.406344 6.082096 4.783931 4.869878 24 C 8.797543 8.378409 6.036684 4.829440 4.723300 25 C 10.196594 9.648350 7.316121 6.184782 5.964257 26 C 11.282986 10.873958 8.500983 7.331667 7.179890 27 C 12.574872 12.065502 9.705369 8.582927 8.358544 28 C 12.881693 12.164946 9.877300 8.846294 8.505885 29 C 11.953036 11.092716 8.887702 7.932478 7.518660 30 C 10.587869 9.788043 7.558065 6.561136 6.185815 31 C 14.280688 13.503653 11.239630 10.244326 9.867933 32 H 1.080353 3.137419 4.463945 4.873999 5.392676 33 H 3.152722 1.080371 2.872474 4.071817 4.445223 34 H 5.138990 5.499958 4.171085 2.766602 2.224230 35 H 7.326198 6.901898 6.326202 5.358638 3.800613 36 H 5.939897 4.879425 2.758618 2.181523 2.210482 37 H 9.280004 9.329187 7.023234 5.722623 5.843327 38 H 11.212598 10.991905 8.604224 7.386407 7.348583 39 H 13.428760 13.007811 10.624027 9.478322 9.295901 40 H 12.381840 11.370789 9.270527 8.414806 7.923615 41 H 9.910539 8.973103 6.840312 5.934926 5.484422 42 H 4.145064 2.665485 1.087029 2.177596 2.911988 43 H 3.901804 3.166324 1.093322 2.117279 3.552916 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416217 1.453013 0.000000 19 C 2.758812 2.369156 1.346060 0.000000 20 C 2.442440 2.733728 2.358447 1.332726 0.000000 21 C 2.635685 3.734921 4.063587 3.637959 2.650374 22 C 3.088582 4.138905 4.660679 4.591177 3.875189 23 C 4.716149 5.576531 6.321769 6.624472 6.135230 24 C 4.820878 5.567804 6.005814 6.185777 5.770230 25 C 6.076422 6.648243 6.898276 7.102525 6.836215 26 C 7.140092 7.693495 8.057422 8.377634 8.136383 27 C 8.348428 8.798830 9.029532 9.349397 9.199736 28 C 8.633546 8.990573 8.995665 9.219279 9.149839 29 C 7.788604 8.125412 7.983714 8.086906 8.024987 30 C 6.478474 6.915592 6.869853 6.946964 6.785858 31 C 9.999572 10.284744 10.206524 10.434307 10.433367 32 H 5.545057 6.156616 6.827253 6.427573 5.617460 33 H 5.554073 6.156183 6.029346 4.912707 3.902616 34 H 1.082993 2.110134 3.400633 3.841556 3.432884 35 H 3.304131 2.190346 1.088585 2.162415 3.331262 36 H 3.477798 4.390911 4.382202 3.706177 2.727279 37 H 5.538465 6.342188 7.176982 7.585834 7.140510 38 H 7.184467 7.807365 8.355100 8.744666 8.444504 39 H 9.206212 9.654187 9.956984 10.338330 10.192583 40 H 8.290862 8.543646 8.221911 8.238163 8.248168 41 H 5.939255 6.357319 6.162390 6.097389 5.930335 42 H 4.315945 5.255396 5.274479 4.259543 2.958192 43 H 4.670281 5.864422 6.283178 5.523954 4.196977 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889540 2.424051 0.000000 24 C 3.613843 2.216929 1.368218 0.000000 25 C 4.865860 3.587783 2.539868 1.475226 0.000000 26 C 6.100878 4.723370 3.020312 2.507310 1.401420 27 C 7.285655 5.975224 4.404360 3.778539 2.422137 28 C 7.450712 6.306154 5.207711 4.267535 2.792419 29 C 6.488282 5.517886 4.955766 3.765189 2.422329 30 C 5.126379 4.131503 3.774798 2.485970 1.400774 31 C 8.831517 7.726771 6.621522 5.705482 4.230378 32 H 6.297420 7.325424 9.051924 9.463194 10.891761 33 H 5.004935 6.456860 8.791486 8.601544 9.775733 34 H 2.958472 3.054342 4.257470 4.664561 6.008173 35 H 4.881932 5.286550 6.702494 6.299660 7.006840 36 H 1.085501 2.132694 4.487599 3.914776 4.949082 37 H 4.931512 3.482870 1.080120 2.213064 2.945929 38 H 6.298241 4.843601 2.718587 2.735303 2.162835 39 H 8.231071 6.870111 5.065384 4.654246 3.406312 40 H 6.949381 6.155272 5.899395 4.635144 3.406686 41 H 4.468894 3.733042 4.043148 2.677194 2.147316 42 H 2.751391 4.143575 6.477000 6.201730 7.348495 43 H 3.087614 4.117357 6.093135 6.141666 7.420869 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790592 2.428140 1.399015 0.000000 30 C 2.416017 2.790841 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455469 3.722572 32 H 11.915162 13.234537 13.615059 12.741052 11.366032 33 H 11.059437 12.181485 12.161564 11.015755 9.766509 34 H 6.925785 8.205545 8.662979 7.961011 6.634100 35 H 8.109336 8.965339 8.855136 7.866804 6.880362 36 H 6.272968 7.337101 7.316452 6.227007 4.935331 37 H 2.908873 4.244461 5.283890 5.315258 4.317255 38 H 1.084481 2.132807 3.385561 3.875005 3.404169 39 H 2.148896 1.084067 2.156906 3.408901 3.874885 40 H 3.874796 3.409071 2.155656 1.084226 2.150281 41 H 3.394473 3.874153 3.393450 2.147262 1.083372 42 H 8.615489 9.730338 9.748812 8.657828 7.388508 43 H 8.523434 9.739317 9.983625 9.070006 7.753023 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451856 4.168915 0.000000 34 H 10.059094 5.528201 6.130941 0.000000 35 H 9.979697 7.856821 7.020215 4.186047 0.000000 36 H 8.635631 6.863080 4.858791 3.969490 5.130536 37 H 6.626147 9.746415 9.768493 4.951922 7.499891 38 H 4.586279 11.770446 11.275136 6.809253 8.467190 39 H 2.674205 14.048211 13.162687 8.982666 9.872931 40 H 2.674192 13.215155 11.196096 8.583390 8.043147 41 H 4.599869 10.737726 8.880502 6.245482 6.216356 42 H 11.057435 5.194266 2.568165 4.799961 6.248147 43 H 11.346100 4.809631 3.514663 4.755903 7.299903 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626276 2.241104 0.000000 39 H 8.338225 4.694474 2.459332 0.000000 40 H 6.546220 6.338320 4.959180 4.301981 0.000000 41 H 4.127127 4.792638 4.296596 4.958212 2.482308 42 H 2.485808 7.482466 8.849783 10.701065 8.920806 43 H 3.242006 6.968879 8.559884 10.612623 9.504535 41 42 43 41 H 0.000000 42 H 6.565689 0.000000 43 H 7.118097 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277741 0.0637776 0.0619036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965042913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000291 -0.000210 0.000139 Rot= 1.000000 0.000004 -0.000002 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2005 1917. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 0.000000134 -0.000000886 2 9 -0.000000117 0.000001343 -0.000000133 3 9 0.000000013 0.000000826 0.000001070 4 8 -0.000000183 -0.000000089 -0.000000602 5 1 -0.000000017 0.000001392 -0.000001005 6 7 0.000000009 0.000001928 0.000000204 7 7 0.000000269 0.000002151 -0.000000414 8 7 0.000000854 0.000000971 -0.000000367 9 7 -0.000000246 -0.000000283 0.000000138 10 7 -0.000000635 -0.000003687 0.000000793 11 6 0.000000603 0.000002766 -0.000001351 12 6 -0.000000079 0.000002748 0.000000947 13 6 0.000000104 0.000000914 0.000000133 14 6 0.000000616 0.000002848 -0.000000255 15 6 -0.000000852 -0.000000134 0.000000444 16 6 0.000000407 0.000000908 -0.000000310 17 6 0.000000736 0.000001567 0.000000224 18 6 -0.000000410 0.000001811 0.000000621 19 6 -0.000000026 0.000000074 0.000001428 20 6 0.000001546 0.000002000 0.000000726 21 6 0.000000328 0.000000093 0.000000718 22 6 -0.000000349 -0.000000434 -0.000001032 23 6 -0.000000718 -0.000001106 -0.000000467 24 6 0.000000126 -0.000001214 -0.000000679 25 6 -0.000000231 -0.000001714 -0.000000197 26 6 -0.000000666 -0.000002286 -0.000000089 27 6 -0.000000452 -0.000002880 -0.000000623 28 6 -0.000000470 -0.000002449 0.000000545 29 6 -0.000000323 -0.000002306 0.000000627 30 6 -0.000000086 -0.000001270 0.000000542 31 6 -0.000000083 -0.000003375 -0.000000226 32 1 0.000000365 0.000002718 -0.000000607 33 1 0.000000531 0.000001659 0.000000674 34 1 0.000000142 0.000001137 -0.000000583 35 1 0.000000358 0.000001101 0.000001209 36 1 0.000000121 -0.000000036 0.000000115 37 1 -0.000000272 -0.000001099 -0.000001493 38 1 -0.000000288 -0.000001858 -0.000001079 39 1 -0.000000435 -0.000002917 -0.000000707 40 1 -0.000000278 -0.000002377 0.000001011 41 1 -0.000000214 -0.000001405 0.000000778 42 1 0.000000260 0.000000890 0.000000382 43 1 -0.000000155 0.000000943 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000890 RMS 0.000000200 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 54 DE= 6.73D-11 DEPred=-5.45D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00107 0.00237 0.00388 0.00834 Eigenvalues --- 0.01161 0.01501 0.01537 0.01722 0.01795 Eigenvalues --- 0.01811 0.01881 0.01978 0.02008 0.02074 Eigenvalues --- 0.02098 0.02144 0.02149 0.02168 0.02184 Eigenvalues --- 0.02190 0.02206 0.02218 0.02246 0.02368 Eigenvalues --- 0.02470 0.02504 0.02523 0.02567 0.02719 Eigenvalues --- 0.03230 0.03622 0.04340 0.05091 0.05780 Eigenvalues --- 0.05849 0.05939 0.06666 0.06766 0.07318 Eigenvalues --- 0.07918 0.08343 0.09162 0.10025 0.12251 Eigenvalues --- 0.12859 0.14584 0.15802 0.15871 0.15971 Eigenvalues --- 0.15990 0.16000 0.16005 0.16025 0.16107 Eigenvalues --- 0.16415 0.16985 0.18043 0.19689 0.21105 Eigenvalues --- 0.22007 0.22356 0.22817 0.22843 0.23736 Eigenvalues --- 0.23925 0.24173 0.24602 0.24748 0.24843 Eigenvalues --- 0.25077 0.25922 0.26527 0.26878 0.28019 Eigenvalues --- 0.29734 0.29967 0.30702 0.31474 0.32688 Eigenvalues --- 0.33273 0.34050 0.34296 0.34562 0.34969 Eigenvalues --- 0.35001 0.35140 0.35277 0.35345 0.35428 Eigenvalues --- 0.35455 0.35493 0.35575 0.35671 0.35931 Eigenvalues --- 0.36093 0.36156 0.37301 0.40277 0.42023 Eigenvalues --- 0.42515 0.43314 0.45702 0.45814 0.46508 Eigenvalues --- 0.46581 0.47687 0.48150 0.49298 0.49692 Eigenvalues --- 0.50798 0.51088 0.52114 0.52204 0.53673 Eigenvalues --- 0.55230 0.55613 0.56895 0.58898 0.62151 Eigenvalues --- 0.64947 0.67198 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.83195946D-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: 0.31433 0.68567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015675 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 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 -0.00001 0.00000 -0.00001 2.94965 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00000 -0.00000 0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51849 -0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 -0.00000 -0.00000 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3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 -0.00000 0.00861 D2 3.13767 -0.00000 -0.00000 -0.00000 -0.00001 3.13766 D3 -0.00908 -0.00000 -0.00000 -0.00000 -0.00000 -0.00908 D4 3.13159 -0.00000 -0.00003 -0.00000 -0.00003 3.13156 D5 -0.89800 -0.00000 -0.00001 -0.00000 -0.00001 -0.89801 D6 1.64447 -0.00000 -0.00000 -0.00000 -0.00000 1.64446 D7 2.86402 -0.00000 -0.00000 -0.00000 -0.00000 2.86402 D8 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13456 0.00000 0.00000 -0.00000 0.00000 3.13456 D10 0.00551 0.00000 0.00000 0.00000 0.00000 0.00552 D11 -3.13132 -0.00000 -0.00000 -0.00000 -0.00001 -3.13133 D12 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13375 -0.00000 -0.00001 -0.00000 -0.00001 3.13374 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00284 D17 3.13424 0.00000 0.00000 0.00000 0.00001 3.13425 D18 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3.06661 0.00000 0.00002 -0.00001 0.00001 3.06662 D55 -2.48411 0.00000 0.00003 -0.00001 0.00002 -2.48409 D56 0.52021 0.00000 0.00002 -0.00001 0.00001 0.52022 D57 1.22959 -0.00000 0.00004 -0.00002 0.00002 1.22961 D58 -2.04927 -0.00000 0.00002 -0.00001 0.00001 -2.04926 D59 -0.20645 0.00000 0.00001 -0.00001 0.00000 -0.20645 D60 -2.55848 -0.00000 0.00001 -0.00000 0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D64 -0.20999 -0.00000 0.00001 -0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00001 -0.00000 0.00000 -2.83370 D68 0.50812 0.00000 0.00001 -0.00000 0.00001 0.50813 D69 0.50613 -0.00000 0.00000 -0.00000 0.00000 0.50613 D70 -2.43524 0.00000 0.00001 -0.00000 0.00001 -2.43523 D71 -0.27039 0.00000 -0.00000 0.00000 -0.00000 -0.27039 D72 2.65594 -0.00000 -0.00001 0.00000 -0.00001 2.65593 D73 2.74664 -0.00000 -0.00002 0.00000 -0.00002 2.74662 D74 -0.25211 0.00000 -0.00001 0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00001 0.00001 -0.11292 D76 3.01543 0.00000 -0.00000 0.00001 0.00000 3.01543 D77 1.20663 0.00000 -0.00000 0.00001 0.00000 1.20663 D78 -1.94820 0.00000 -0.00001 0.00001 -0.00000 -1.94820 D79 -2.73020 0.00000 -0.00000 0.00001 0.00000 -2.73020 D80 0.39816 0.00000 -0.00001 0.00000 -0.00000 0.39816 D81 0.00818 0.00000 0.00001 0.00000 0.00001 0.00819 D82 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13239 0.00000 0.00003 0.00000 0.00004 -3.13236 D84 0.00322 0.00000 0.00002 0.00000 0.00002 0.00324 D85 -3.05943 0.00000 0.00026 0.00001 0.00026 -3.05917 D86 0.08348 0.00000 0.00026 0.00001 0.00026 0.08374 D87 0.08839 0.00000 0.00027 0.00001 0.00028 0.08867 D88 -3.05188 0.00000 0.00027 0.00001 0.00028 -3.05161 D89 -3.13541 0.00000 0.00001 -0.00000 0.00001 -3.13539 D90 0.01187 0.00000 0.00003 0.00000 0.00003 0.01190 D91 0.00488 -0.00000 0.00001 0.00000 0.00002 0.00489 D92 -3.13103 0.00000 0.00003 0.00000 0.00003 -3.13100 D93 3.13651 -0.00000 -0.00001 0.00000 -0.00001 3.13650 D94 -0.00396 0.00000 -0.00001 0.00000 -0.00001 -0.00397 D95 -0.00379 -0.00000 -0.00001 -0.00000 -0.00001 -0.00380 D96 3.13892 0.00000 -0.00001 -0.00000 -0.00001 3.13890 D97 -0.00249 0.00000 -0.00001 -0.00000 -0.00001 -0.00249 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13351 -0.00000 -0.00003 -0.00000 -0.00003 3.13348 D100 -0.00536 0.00000 -0.00002 -0.00000 -0.00002 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13785 -0.00000 -0.00001 -0.00000 -0.00001 3.13783 D104 -0.00217 -0.00000 -0.00001 -0.00000 -0.00001 -0.00217 D105 0.00210 -0.00000 0.00001 0.00000 0.00001 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000904 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-1.273443D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646358 5.301155 7.296644 2 9 0 -1.111846 7.921365 3.842670 3 9 0 3.888659 9.620269 3.883457 4 8 0 3.115089 5.624582 4.903706 5 1 0 3.257135 5.387645 3.965596 6 7 0 5.256335 7.457125 0.950228 7 7 0 4.349504 6.053197 2.457968 8 7 0 4.951249 7.088515 3.082104 9 7 0 2.054181 7.542692 8.479316 10 7 0 -0.390732 9.413268 15.446701 11 6 0 4.555712 6.320193 1.180937 12 6 0 5.483428 7.914738 2.169794 13 6 0 4.939474 7.173653 4.534502 14 6 0 3.539705 6.927065 5.063241 15 6 0 2.419461 8.005465 4.927343 16 6 0 1.063560 7.509358 4.595175 17 6 0 0.117145 8.360163 4.154950 18 6 0 0.345658 9.791489 4.256639 19 6 0 1.633299 10.180016 4.202764 20 6 0 2.658819 9.344514 4.365249 21 6 0 3.075377 7.577890 6.296569 22 6 0 2.296031 6.917896 7.364746 23 6 0 1.008660 5.522738 8.872139 24 6 0 1.323606 6.765065 9.351150 25 6 0 0.953263 7.318339 10.667594 26 6 0 0.296667 6.535756 11.626981 27 6 0 -0.052227 7.069680 12.857092 28 6 0 0.257856 8.404612 13.144288 29 6 0 0.916845 9.196090 12.197430 30 6 0 1.260068 8.651442 10.969048 31 6 0 -0.101444 8.963281 14.419638 32 1 0 4.187689 5.672926 0.398143 33 1 0 6.011166 8.818587 2.437654 34 1 0 0.834441 6.458556 4.722436 35 1 0 -0.485758 10.427460 4.555477 36 1 0 3.702610 8.371886 6.689583 37 1 0 0.444494 4.734106 9.347993 38 1 0 0.058028 5.498504 11.418995 39 1 0 -0.559865 6.460594 13.596361 40 1 0 1.154715 10.228763 12.426671 41 1 0 1.769908 9.254990 10.227772 42 1 0 5.325960 8.148625 4.820320 43 1 0 5.584714 6.391746 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138397 0.000000 3 F 5.944115 5.281382 0.000000 4 O 2.826292 4.926255 4.195811 0.000000 5 H 3.701076 5.052013 4.280266 0.977940 0.000000 6 N 7.612958 7.009669 3.892758 4.855217 4.167972 7 N 5.593331 5.935806 3.868902 2.772927 1.977163 8 N 5.646176 6.167107 2.860252 2.972005 2.558034 9 N 2.567007 5.627220 5.366894 4.194003 5.144414 10 N 9.353216 11.721746 12.331450 11.738811 12.701510 11 C 6.848697 6.462955 4.317299 4.051947 3.210962 12 C 6.916539 6.804130 2.896336 4.281135 3.816737 13 C 4.688314 6.136462 2.741167 2.421634 2.518679 14 C 3.349094 4.910738 2.960914 1.379206 1.911670 15 C 3.677577 3.695094 2.419883 2.480536 2.911981 16 C 3.537478 2.338461 3.597732 2.802917 3.116056 17 C 4.643950 1.341820 3.985711 4.126949 4.327962 18 C 5.576428 2.406876 3.566712 5.044953 5.287271 19 C 5.777158 3.573092 2.345618 4.841383 5.065560 20 C 5.095774 4.064032 1.349323 3.786293 4.021755 21 C 2.868060 4.865432 3.264330 2.399386 3.203692 22 C 1.743722 5.002559 4.686006 2.898316 3.849624 23 C 1.714043 5.962006 7.069025 4.493983 5.398894 24 C 2.543266 6.132847 6.680370 4.928476 5.885577 25 C 3.989075 7.155970 7.742089 6.384725 7.345215 26 C 4.700822 8.031147 9.076276 7.346847 8.293332 27 C 6.077126 9.116357 10.127301 8.681967 9.635343 28 C 6.764194 9.414335 10.021154 9.154208 10.116627 29 C 6.302413 8.691520 8.839330 8.413462 9.367192 30 C 4.986000 7.546141 7.619299 7.027898 7.980538 31 C 8.197745 10.676083 11.285551 10.585176 11.547823 32 H 7.361106 6.708600 5.274310 4.631728 3.697842 33 H 7.418467 7.315489 2.690367 4.966924 4.657323 34 H 2.936892 2.588789 4.475328 2.435103 2.754832 35 H 6.191843 2.679663 4.498744 6.012903 6.305310 36 H 3.745142 5.611316 3.076917 3.328996 4.065003 37 H 2.444187 6.548999 8.099260 5.260866 6.108048 38 H 4.422162 8.039873 9.404627 7.197952 8.111703 39 H 6.774818 9.877906 11.140620 9.474516 10.415005 40 H 7.130232 9.173138 8.990618 9.035294 9.972280 41 H 4.923372 7.131100 6.698722 6.582937 7.508865 42 H 5.270649 6.515580 2.260372 3.356440 3.554377 43 H 4.715429 6.956755 3.797971 2.586350 2.717167 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182193 6.613905 6.142408 0.000000 10 N 15.680038 14.229094 13.668376 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811434 15.412542 12 C 1.322241 2.198673 1.340958 7.190843 14.595466 13 C 3.609401 2.432176 1.454939 4.901292 12.349213 14 C 4.488280 2.864763 2.437914 3.775625 11.377424 15 C 4.915890 3.692456 3.264299 3.600570 10.978889 16 C 5.555874 4.181566 4.192925 4.008615 11.112851 17 C 6.123479 5.110255 5.112401 4.808380 11.352120 18 C 6.363674 5.765485 5.467820 5.080073 11.220643 19 C 5.578487 5.239534 4.671407 5.041976 11.450360 20 C 4.687398 4.162801 3.462835 4.531854 11.493610 21 C 5.775337 4.322377 3.753820 2.410076 9.955272 22 C 7.085210 5.388963 5.041856 1.300434 8.874885 23 C 9.194633 7.251498 7.177756 2.308168 7.766556 24 C 9.301655 7.561665 7.250196 1.377874 6.863503 25 C 10.628400 8.974018 8.577667 2.459861 5.388406 26 C 11.808483 10.036391 9.746055 3.743070 4.831445 27 C 13.042406 11.338001 10.981144 4.881150 3.508998 28 C 13.212782 11.681959 11.180679 5.072637 2.595990 29 C 12.180095 10.794352 10.188594 4.225118 3.509229 30 C 10.852340 9.419871 8.847115 2.838786 4.832691 31 C 14.573925 13.090496 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168216 33 H 2.153088 3.226285 2.128824 7.333983 14.511142 34 H 5.897444 4.200929 4.476119 4.096006 11.191123 35 H 7.402185 6.849342 6.548314 5.492695 10.938756 36 H 6.015900 4.868405 4.027412 2.570607 9.722502 37 H 10.054407 8.028795 8.069414 3.351693 7.732167 38 H 11.851315 9.951103 9.796709 4.099396 5.634642 39 H 13.955140 12.179149 11.887651 5.847078 3.488646 40 H 12.498560 11.270185 10.563889 4.858562 3.489129 41 H 10.072751 8.790657 8.116349 2.463711 5.650720 42 H 3.932000 3.305297 2.070178 4.945700 12.132596 43 H 4.146393 2.796499 2.086430 5.127206 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058676 3.622926 1.516484 0.000000 15 C 4.630255 4.123130 2.682666 1.560885 0.000000 16 C 5.026556 5.057869 3.890898 2.586397 1.481529 17 C 5.719013 5.739010 4.980634 3.820037 2.454193 18 C 6.263736 5.854382 5.294659 4.365486 2.817869 19 C 5.707028 4.907947 4.480966 3.867363 2.423166 20 C 4.783782 3.852623 3.153200 2.665937 1.471834 21 C 5.472009 4.789828 2.596756 1.469786 1.577284 22 C 6.610817 6.175817 3.881170 2.616053 2.671886 23 C 8.507180 8.406346 6.082098 4.783934 4.869878 24 C 8.797545 8.378409 6.036683 4.829441 4.723300 25 C 10.196597 9.648352 7.316121 6.184784 5.964257 26 C 11.282986 10.873935 8.500931 7.331650 7.179934 27 C 12.574873 12.065486 9.705328 8.582915 8.358580 28 C 12.881697 12.164953 9.877308 8.846298 8.505882 29 C 11.953043 11.092747 8.887759 7.932497 7.518617 30 C 10.587875 9.788073 7.558126 6.561156 6.185764 31 C 14.280694 13.503663 11.239641 10.244330 9.867930 32 H 1.080353 3.137420 4.463947 4.874001 5.392682 33 H 3.152722 1.080370 2.872473 4.071816 4.445229 34 H 5.138990 5.499957 4.171088 2.766605 2.224231 35 H 7.326225 6.901915 6.326202 5.358633 3.800611 36 H 5.939900 4.879426 2.758617 2.181522 2.210481 37 H 9.280010 9.329191 7.023242 5.722630 5.843324 38 H 11.212590 10.991855 8.604120 7.386370 7.348658 39 H 13.428760 13.007781 10.623957 9.478301 9.295961 40 H 12.381850 11.370839 9.270621 8.414837 7.923544 41 H 9.910548 8.973156 6.840427 5.934964 5.484322 42 H 4.145063 2.665481 1.087029 2.177597 2.911989 43 H 3.901812 3.166328 1.093321 2.117277 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453014 0.000000 19 C 2.758805 2.369150 1.346058 0.000000 20 C 2.442441 2.733730 2.358451 1.332725 0.000000 21 C 2.635687 3.734919 4.063582 3.637948 2.650373 22 C 3.088581 4.138897 4.660667 4.591162 3.875187 23 C 4.716152 5.576527 6.321760 6.624461 6.135231 24 C 4.820881 5.567799 6.005803 6.185764 5.770230 25 C 6.076423 6.648235 6.898261 7.102512 6.836217 26 C 7.140190 7.693630 8.057552 8.377721 8.136439 27 C 8.348507 8.798939 9.029638 9.349470 9.199785 28 C 8.633537 8.990549 8.995635 9.219260 9.149839 29 C 7.788508 8.125256 7.983540 8.086786 8.024933 30 C 6.478366 6.915421 6.869664 6.946830 6.785795 31 C 9.999560 10.284715 10.206487 10.434285 10.433366 32 H 5.545065 6.156636 6.827279 6.427589 5.617467 33 H 5.554078 6.156195 6.029363 4.912720 3.902621 34 H 1.082993 2.110134 3.400634 3.841548 3.432884 35 H 3.304131 2.190349 1.088585 2.162414 3.331264 36 H 3.477799 4.390907 4.382193 3.706164 2.727277 37 H 5.538460 6.342172 7.176961 7.585814 7.140506 38 H 7.184646 7.807621 8.355346 8.744829 8.444599 39 H 9.206343 9.654375 9.957171 10.338459 10.192662 40 H 8.290705 8.543394 8.221630 8.237965 8.248075 41 H 5.939049 6.357005 6.162042 6.097136 5.930207 42 H 4.315948 5.255399 5.274480 4.259539 2.958189 43 H 4.670282 5.864425 6.283179 5.523949 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488296 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297424 7.325426 9.051928 9.463195 10.891764 33 H 5.004938 6.456863 8.791490 8.601546 9.775737 34 H 2.958478 3.054347 4.257481 4.664571 6.008181 35 H 4.881919 5.286528 6.702474 6.299636 7.006811 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298213 4.843581 2.718596 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654243 3.406311 40 H 6.949404 6.155284 5.899381 4.635143 3.406685 41 H 4.468923 3.733059 4.043136 2.677195 2.147317 42 H 2.751395 4.143581 6.477006 6.201733 7.348501 43 H 3.087608 4.117352 6.093129 6.141656 7.420860 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915172 13.234547 13.615061 12.741046 11.366026 33 H 11.059410 12.181465 12.161576 11.015799 9.766552 34 H 6.925886 8.205625 8.662976 7.960930 6.634008 35 H 8.109484 8.965459 8.855086 7.866576 6.880119 36 H 6.272935 7.337078 7.316461 6.227051 4.935380 37 H 2.908880 4.244458 5.283872 5.315233 4.317233 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615438 9.730300 9.748828 8.657900 7.388583 43 H 8.523336 9.739237 9.983626 9.070088 7.753112 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451872 4.168915 0.000000 34 H 10.059088 5.528200 6.130942 0.000000 35 H 9.979639 7.856852 7.020232 4.186048 0.000000 36 H 8.635642 6.863083 4.858794 3.969495 5.130519 37 H 6.626127 9.746420 9.768500 4.951925 7.499857 38 H 4.586281 11.770459 11.275074 6.809436 8.467479 39 H 2.674206 14.048225 13.162648 8.982796 9.873151 40 H 2.674191 13.215145 11.196167 8.583254 8.042781 41 H 4.599868 10.737712 8.880578 6.245307 6.215919 42 H 11.057454 5.194265 2.568161 4.799964 6.248143 43 H 11.346105 4.809639 3.514665 4.755904 7.299899 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626208 2.241141 0.000000 39 H 8.338183 4.694479 2.459336 0.000000 40 H 6.546291 6.338290 4.959182 4.301983 0.000000 41 H 4.127226 4.792611 4.296595 4.958213 2.482307 42 H 2.485811 7.482477 8.849676 10.700994 8.920921 43 H 3.241998 6.968884 8.559703 10.612494 9.504677 41 42 43 41 H 0.000000 42 H 6.565828 0.000000 43 H 7.118274 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966072570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000197 0.000145 -0.000096 Rot= 1.000000 -0.000003 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1211 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3217 362. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000131 -0.000001038 2 9 0.000000187 0.000001459 -0.000000077 3 9 0.000000064 0.000001232 0.000001062 4 8 0.000000079 0.000000705 -0.000000850 5 1 0.000000074 0.000001261 -0.000000940 6 7 0.000000340 0.000002502 0.000000256 7 7 0.000000232 0.000001872 -0.000000550 8 7 0.000000250 0.000001628 -0.000000003 9 7 -0.000000127 -0.000000709 -0.000000015 10 7 -0.000000512 -0.000003690 0.000000645 11 6 0.000000328 0.000002442 -0.000000499 12 6 0.000000371 0.000002048 0.000000346 13 6 0.000000154 0.000000921 0.000000045 14 6 0.000000090 0.000001182 -0.000000202 15 6 0.000000114 0.000000648 0.000000156 16 6 0.000000220 0.000001062 -0.000000116 17 6 0.000000135 0.000001191 0.000000208 18 6 0.000000292 0.000001426 0.000000862 19 6 0.000000357 0.000000929 0.000001163 20 6 0.000000388 0.000001353 0.000000673 21 6 0.000000051 0.000000286 0.000000181 22 6 0.000000019 -0.000000206 -0.000000396 23 6 -0.000000190 -0.000000812 -0.000000911 24 6 -0.000000221 -0.000001066 -0.000000390 25 6 -0.000000234 -0.000001634 -0.000000220 26 6 -0.000000323 -0.000002022 -0.000000572 27 6 -0.000000394 -0.000002596 -0.000000396 28 6 -0.000000384 -0.000002681 0.000000237 29 6 -0.000000294 -0.000002310 0.000000579 30 6 -0.000000250 -0.000001761 0.000000436 31 6 -0.000000438 -0.000003264 0.000000454 32 1 0.000000371 0.000002808 -0.000000707 33 1 0.000000328 0.000001853 0.000000793 34 1 0.000000106 0.000000999 -0.000000606 35 1 0.000000213 0.000001138 0.000001123 36 1 -0.000000000 0.000000061 0.000000431 37 1 -0.000000262 -0.000001050 -0.000001374 38 1 -0.000000370 -0.000001927 -0.000001071 39 1 -0.000000490 -0.000002869 -0.000000674 40 1 -0.000000276 -0.000002412 0.000001110 41 1 -0.000000162 -0.000001454 0.000000718 42 1 0.000000153 0.000000821 0.000000449 43 1 0.000000094 0.000000765 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000035 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 55 DE= -7.41D-11 DEPred=-1.27D-10 R= 5.82D-01 Trust test= 5.82D-01 RLast= 5.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00138 0.00235 0.00434 0.00841 Eigenvalues --- 0.01205 0.01502 0.01541 0.01724 0.01795 Eigenvalues --- 0.01809 0.01876 0.01974 0.02011 0.02075 Eigenvalues --- 0.02098 0.02145 0.02159 0.02176 0.02183 Eigenvalues --- 0.02192 0.02206 0.02217 0.02245 0.02368 Eigenvalues --- 0.02483 0.02503 0.02522 0.02560 0.02716 Eigenvalues --- 0.03217 0.03662 0.04312 0.05079 0.05791 Eigenvalues --- 0.05876 0.05972 0.06659 0.06748 0.07319 Eigenvalues --- 0.08066 0.08415 0.09185 0.10190 0.12436 Eigenvalues --- 0.12881 0.14531 0.15827 0.15886 0.15984 Eigenvalues --- 0.15995 0.16002 0.16007 0.16028 0.16117 Eigenvalues --- 0.16458 0.17003 0.18080 0.19690 0.21073 Eigenvalues --- 0.22001 0.22503 0.22801 0.22844 0.23657 Eigenvalues --- 0.23913 0.24173 0.24601 0.24727 0.24936 Eigenvalues --- 0.25082 0.25945 0.26614 0.26957 0.28020 Eigenvalues --- 0.29745 0.29872 0.30601 0.31519 0.32537 Eigenvalues --- 0.33220 0.33727 0.34283 0.34542 0.34983 Eigenvalues --- 0.35018 0.35167 0.35280 0.35352 0.35430 Eigenvalues --- 0.35459 0.35501 0.35579 0.35677 0.35923 Eigenvalues --- 0.36087 0.36131 0.37340 0.40330 0.42057 Eigenvalues --- 0.42521 0.43136 0.45761 0.45867 0.46566 Eigenvalues --- 0.46616 0.47759 0.48251 0.49271 0.49978 Eigenvalues --- 0.50460 0.51052 0.52060 0.52260 0.53820 Eigenvalues --- 0.55242 0.56222 0.56840 0.58992 0.62478 Eigenvalues --- 0.65304 0.67027 1.29898 Eigenvalue 1 is 7.36D-05 Eigenvector: D87 D88 D85 D86 D92 1 -0.50397 -0.50028 -0.48141 -0.47772 -0.06255 D83 D90 D4 D99 D76 1 -0.06180 -0.05888 0.04990 0.04863 0.04458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.56074463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88085 0.11915 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 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 0.00000 -0.00001 -0.00001 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79968 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 0.00000 0.00000 0.00000 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A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 0.00000 0.00000 2.09870 A76 3.14168 0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 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0.00000 -0.00000 0.00002 0.00002 -2.48407 D56 0.52022 0.00000 -0.00000 0.00002 0.00001 0.52024 D57 1.22961 0.00000 -0.00000 0.00004 0.00003 1.22965 D58 -2.04926 0.00000 -0.00000 0.00003 0.00003 -2.04923 D59 -0.20645 0.00000 -0.00000 0.00001 0.00001 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00001 0.00001 -0.20998 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00001 0.00001 -2.83369 D68 0.50813 0.00000 -0.00000 0.00001 0.00001 0.50814 D69 0.50613 0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43523 0.00000 -0.00000 0.00001 0.00001 -2.43522 D71 -0.27039 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 0.00000 -0.00001 -0.00001 2.65592 D73 2.74662 0.00000 0.00000 -0.00002 -0.00001 2.74661 D74 -0.25212 0.00000 0.00000 -0.00001 -0.00001 -0.25213 D75 -0.11292 0.00000 -0.00000 0.00001 0.00000 -0.11292 D76 3.01543 0.00000 -0.00000 0.00001 0.00001 3.01544 D77 1.20663 -0.00000 -0.00000 0.00000 0.00000 1.20663 D78 -1.94820 0.00000 0.00000 0.00000 0.00000 -1.94820 D79 -2.73020 0.00000 -0.00000 0.00000 0.00000 -2.73019 D80 0.39816 0.00000 0.00000 0.00000 0.00000 0.39816 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 -0.00000 0.00000 -0.00000 -3.13236 D84 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D85 -3.05917 -0.00000 -0.00003 -0.00000 -0.00003 -3.05920 D86 0.08374 -0.00000 -0.00003 -0.00000 -0.00003 0.08371 D87 0.08867 -0.00000 -0.00003 -0.00000 -0.00003 0.08864 D88 -3.05161 -0.00000 -0.00003 -0.00000 -0.00003 -3.05164 D89 -3.13539 0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01190 0.00000 -0.00000 0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.371712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646376 5.301151 7.296644 2 9 0 -1.111864 7.921366 3.842717 3 9 0 3.888634 9.620269 3.883415 4 8 0 3.115099 5.624585 4.903703 5 1 0 3.257144 5.387646 3.965593 6 7 0 5.256347 7.457110 0.950221 7 7 0 4.349518 6.053189 2.457968 8 7 0 4.951254 7.088516 3.082098 9 7 0 2.054183 7.542693 8.479311 10 7 0 -0.390744 9.413274 15.446690 11 6 0 4.555730 6.320176 1.180936 12 6 0 5.483432 7.914735 2.169783 13 6 0 4.939474 7.173666 4.534495 14 6 0 3.539707 6.927070 5.063235 15 6 0 2.419461 8.005463 4.927338 16 6 0 1.063555 7.509354 4.595181 17 6 0 0.117131 8.360163 4.154983 18 6 0 0.345643 9.791489 4.256687 19 6 0 1.633282 10.180012 4.202789 20 6 0 2.658808 9.344515 4.365244 21 6 0 3.075379 7.577894 6.296564 22 6 0 2.296038 6.917897 7.364742 23 6 0 1.008675 5.522733 8.872139 24 6 0 1.323612 6.765064 9.351146 25 6 0 0.953264 7.318339 10.667588 26 6 0 0.296637 6.535766 11.626962 27 6 0 -0.052260 7.069692 12.857073 28 6 0 0.257851 8.404615 13.144279 29 6 0 0.916870 9.196083 12.197434 30 6 0 1.260096 8.651433 10.969054 31 6 0 -0.101453 8.963285 14.419628 32 1 0 4.187715 5.672900 0.398146 33 1 0 6.011163 8.818590 2.437639 34 1 0 0.834443 6.458550 4.722431 35 1 0 -0.485766 10.427455 4.555556 36 1 0 3.702609 8.371894 6.689578 37 1 0 0.444518 4.734097 9.347994 38 1 0 0.057972 5.498522 11.418967 39 1 0 -0.559923 6.460614 13.596331 40 1 0 1.154761 10.228749 12.426684 41 1 0 1.769958 9.254974 10.227788 42 1 0 5.325951 8.148644 4.820306 43 1 0 5.584722 6.391769 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944126 5.281374 0.000000 4 O 2.826291 4.926267 4.195812 0.000000 5 H 3.701075 5.052036 4.280260 0.977940 0.000000 6 N 7.612959 7.009720 3.892752 4.855215 4.167969 7 N 5.593328 5.935850 3.868898 2.772925 1.977160 8 N 5.646175 6.167137 2.860252 2.972003 2.558032 9 N 2.567007 5.627189 5.366917 4.194003 5.144414 10 N 9.353217 11.721689 12.331474 11.738811 12.701510 11 C 6.848696 6.463011 4.317293 4.051945 3.210958 12 C 6.916539 6.804166 2.896335 4.281134 3.816735 13 C 4.688313 6.136474 2.741174 2.421634 2.518680 14 C 3.349094 4.910743 2.960919 1.379207 1.911671 15 C 3.677577 3.695095 2.419885 2.480535 2.911981 16 C 3.537477 2.338462 3.597727 2.802922 3.116065 17 C 4.643940 1.341820 3.985706 4.126958 4.327980 18 C 5.576412 2.406877 3.566712 5.044958 5.287287 19 C 5.777144 3.573089 2.345619 4.841382 5.065567 20 C 5.095775 4.064032 1.349322 3.786294 4.021758 21 C 2.868060 4.865423 3.264348 2.399387 3.203694 22 C 1.743723 5.002540 4.686023 2.898315 3.849625 23 C 1.714043 5.961980 7.069040 4.493982 5.398893 24 C 2.543266 6.132811 6.680390 4.928475 5.885576 25 C 3.989075 7.155925 7.742111 6.384725 7.345215 26 C 4.700822 8.031079 9.076295 7.346850 8.293333 27 C 6.077127 9.116288 10.127320 8.681969 9.635343 28 C 6.764195 9.414282 10.021178 9.154208 10.116627 29 C 6.302414 8.691488 8.839357 8.413461 9.367192 30 C 4.986000 7.546116 7.619326 7.027896 7.980537 31 C 8.197746 10.676028 11.285575 10.585176 11.547823 32 H 7.361105 6.708666 5.274302 4.631726 3.697839 33 H 7.418468 7.315516 2.690369 4.966923 4.657321 34 H 2.936900 2.588791 4.475321 2.435107 2.754836 35 H 6.191816 2.679668 4.498744 6.012903 6.305324 36 H 3.745141 5.611305 3.076946 3.328998 4.065005 37 H 2.444187 6.548975 8.099274 5.260864 6.108047 38 H 4.422163 8.039791 9.404643 7.197956 8.111706 39 H 6.774818 9.877824 11.140638 9.474519 10.415007 40 H 7.130232 9.173117 8.990648 9.035291 9.972279 41 H 4.923372 7.131096 6.698753 6.582933 7.508863 42 H 5.270649 6.515581 2.260382 3.356441 3.554378 43 H 4.715426 6.956768 3.797978 2.586355 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142410 0.000000 10 N 15.680046 14.229095 13.668378 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190849 14.595472 13 C 3.609401 2.432177 1.454939 4.901291 12.349213 14 C 4.488282 2.864765 2.437915 3.775626 11.377425 15 C 4.915900 3.692463 3.264303 3.600569 10.978887 16 C 5.555895 4.181585 4.192938 4.008606 11.112837 17 C 6.123524 5.110293 5.112427 4.808351 11.352076 18 C 6.363730 5.765526 5.467849 5.080034 11.220582 19 C 5.578530 5.239562 4.671427 5.041949 11.450322 20 C 4.687418 4.162815 3.462845 4.531852 11.493605 21 C 5.775344 4.322381 3.753823 2.410076 9.955271 22 C 7.085215 5.388964 5.041857 1.300434 8.874885 23 C 9.194635 7.251496 7.177755 2.308168 7.766557 24 C 9.301660 7.561665 7.250198 1.377874 6.863504 25 C 10.628406 8.974019 8.577669 2.459861 5.388406 26 C 11.808489 10.036393 9.746061 3.743071 4.831445 27 C 13.042412 11.338003 10.981149 4.881150 3.508998 28 C 13.212789 11.681960 11.180681 5.072637 2.595990 29 C 12.180102 10.794353 10.188593 4.225117 3.509229 30 C 10.852347 9.419871 8.847114 2.838784 4.832691 31 C 14.573933 13.090497 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168220 33 H 2.153087 3.226285 2.128824 7.333990 14.511150 34 H 5.897450 4.200936 4.476123 4.096009 11.191122 35 H 7.402246 6.849383 6.548341 5.492636 10.938665 36 H 6.015908 4.868409 4.027416 2.570608 9.722501 37 H 10.054407 8.028791 8.069412 3.351693 7.732170 38 H 11.851321 9.951106 9.796717 4.099399 5.634641 39 H 13.955146 12.179151 11.887658 5.847079 3.488646 40 H 12.498567 11.270185 10.563886 4.858560 3.489129 41 H 10.072759 8.790657 8.116345 2.463708 5.650720 42 H 3.932000 3.305297 2.070177 4.945701 12.132598 43 H 4.146392 2.796500 2.086430 5.127201 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630266 4.123137 2.682663 1.560881 0.000000 16 C 5.026579 5.057885 3.890902 2.586399 1.481530 17 C 5.719062 5.739043 4.980643 3.820040 2.454194 18 C 6.263792 5.854421 5.294663 4.365485 2.817868 19 C 5.707069 4.907978 4.480966 3.867358 2.423162 20 C 4.783801 3.852637 3.153200 2.665936 1.471835 21 C 5.472015 4.789833 2.596755 1.469787 1.577284 22 C 6.610820 6.175821 3.881169 2.616053 2.671886 23 C 8.507180 8.406348 6.082097 4.783935 4.869878 24 C 8.797548 8.378414 6.036683 4.829442 4.723299 25 C 10.196601 9.648358 7.316121 6.184785 5.964256 26 C 11.282988 10.873943 8.500938 7.331654 7.179928 27 C 12.574876 12.065494 9.705334 8.582918 8.358574 28 C 12.881702 12.164960 9.877308 8.846299 8.505881 29 C 11.953049 11.092751 8.887752 7.932496 7.518621 30 C 10.587880 9.788077 7.558119 6.561155 6.185769 31 C 14.280698 13.503670 11.239641 10.244331 9.867928 32 H 1.080353 3.137420 4.463947 4.874003 5.392694 33 H 3.152722 1.080370 2.872473 4.071817 4.445234 34 H 5.138999 5.499961 4.171090 2.766606 2.224232 35 H 7.326287 6.901956 6.326201 5.358625 3.800607 36 H 5.939907 4.879433 2.758617 2.181523 2.210482 37 H 9.280008 9.329192 7.023240 5.722630 5.843324 38 H 11.212592 10.991865 8.604133 7.386376 7.348648 39 H 13.428762 13.007790 10.623967 9.478305 9.295952 40 H 12.381857 11.370842 9.270611 8.414834 7.923551 41 H 9.910554 8.973158 6.840413 5.934960 5.484332 42 H 4.145063 2.665480 1.087030 2.177596 2.911983 43 H 3.901812 3.166326 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635686 3.734909 4.063565 3.637933 2.650373 22 C 3.088577 4.138879 4.660641 4.591142 3.875186 23 C 4.716147 5.576505 6.321730 6.624440 6.135231 24 C 4.820872 5.567769 6.005762 6.185737 5.770229 25 C 6.076412 6.648198 6.898212 7.102480 6.836214 26 C 7.140167 7.693576 8.057486 8.377678 8.136429 27 C 8.348485 8.798884 9.029570 9.349426 9.199775 28 C 8.633524 8.990507 8.995578 9.219224 9.149835 29 C 7.788506 8.125230 7.983500 8.086761 8.024935 30 C 6.478366 6.915400 6.869629 6.946809 6.785799 31 C 9.999546 10.284671 10.206428 10.434247 10.433361 32 H 5.545091 6.156692 6.827344 6.427636 5.617488 33 H 5.554090 6.156220 6.029394 4.912746 3.902633 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390895 4.382171 3.706147 2.727277 37 H 5.538456 6.342152 7.176935 7.585795 7.140507 38 H 7.184615 7.807557 8.355272 8.744779 8.444585 39 H 9.206315 9.654311 9.957094 10.338409 10.192649 40 H 8.290709 8.543379 8.221600 8.237948 8.248081 41 H 5.939061 6.357002 6.162026 6.097129 5.930219 42 H 4.315946 5.255398 5.274474 4.259530 2.958182 43 H 4.670287 5.864434 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230376 32 H 6.297430 7.325430 9.051927 9.463198 10.891767 33 H 5.004943 6.456867 8.791493 8.601551 9.775744 34 H 2.958483 3.054353 4.257486 4.664574 6.008183 35 H 4.881891 5.286488 6.702428 6.299575 7.006736 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298217 4.843583 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468919 3.733057 4.043137 2.677195 2.147317 42 H 2.751394 4.143581 6.477008 6.201736 7.348504 43 H 3.087603 4.117347 6.093126 6.141652 7.420856 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615065 12.741053 11.366033 33 H 11.059420 12.181476 12.161584 11.015804 9.766556 34 H 6.925876 8.205616 8.662977 7.960939 6.634020 35 H 8.109389 8.965360 8.854999 7.866509 6.880061 36 H 6.272940 7.337081 7.316461 6.227046 4.935374 37 H 2.908879 4.244458 5.283874 5.315236 4.317236 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615449 9.730309 9.748831 8.657895 7.388577 43 H 8.523344 9.739242 9.983621 9.070073 7.753095 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059087 5.528210 6.130945 0.000000 35 H 9.979549 7.856925 7.020264 4.186049 0.000000 36 H 8.635641 6.863090 4.858801 3.969500 5.130484 37 H 6.626129 9.746418 9.768502 4.951931 7.499815 38 H 4.586280 11.770457 11.275087 6.809417 8.467375 39 H 2.674206 14.048225 13.162660 8.982782 9.873041 40 H 2.674191 13.215153 11.196170 8.583270 8.042727 41 H 4.599868 10.737721 8.880578 6.245329 6.215884 42 H 11.057456 5.194265 2.568160 4.799963 6.248130 43 H 11.346100 4.809639 3.514662 4.755910 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626217 2.241136 0.000000 39 H 8.338189 4.694478 2.459335 0.000000 40 H 6.546283 6.338294 4.959182 4.301982 0.000000 41 H 4.127214 4.792615 4.296596 4.958213 2.482307 42 H 2.485812 7.482479 8.849693 10.701008 8.920911 43 H 3.241991 6.968880 8.559722 10.612506 9.504654 41 42 43 41 H 0.000000 42 H 6.565814 0.000000 43 H 7.118246 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965397220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000021 -0.000020 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000055 -0.000000111 -0.000001084 2 9 0.000000158 0.000001421 -0.000000108 3 9 0.000000427 0.000001308 0.000000986 4 8 0.000000071 0.000000802 -0.000000844 5 1 0.000000115 0.000001341 -0.000000793 6 7 0.000000386 0.000002569 0.000000065 7 7 0.000000266 0.000001971 -0.000000461 8 7 0.000000263 0.000001542 -0.000000156 9 7 -0.000000051 -0.000000664 -0.000000069 10 7 -0.000000514 -0.000003685 0.000000690 11 6 0.000000324 0.000002454 -0.000000436 12 6 0.000000261 0.000001996 0.000000520 13 6 0.000000227 0.000000986 -0.000000105 14 6 0.000000245 0.000000638 -0.000000210 15 6 -0.000000084 0.000000941 0.000000182 16 6 0.000000175 0.000001039 -0.000000063 17 6 0.000000341 0.000001384 0.000000275 18 6 0.000000194 0.000001060 0.000000839 19 6 0.000000267 0.000001376 0.000001044 20 6 0.000000079 0.000001006 0.000000937 21 6 -0.000000026 0.000000183 0.000000094 22 6 -0.000000144 -0.000000267 -0.000000234 23 6 -0.000000259 -0.000000888 -0.000001003 24 6 -0.000000089 -0.000001009 -0.000000510 25 6 -0.000000264 -0.000001602 -0.000000175 26 6 -0.000000377 -0.000002103 -0.000000481 27 6 -0.000000351 -0.000002424 -0.000000289 28 6 -0.000000416 -0.000002686 0.000000311 29 6 -0.000000402 -0.000002342 0.000000757 30 6 -0.000000239 -0.000001655 0.000000412 31 6 -0.000000368 -0.000003354 0.000000181 32 1 0.000000345 0.000002819 -0.000000719 33 1 0.000000349 0.000001839 0.000000789 34 1 0.000000106 0.000001055 -0.000000556 35 1 0.000000234 0.000001134 0.000001020 36 1 0.000000078 0.000000056 0.000000414 37 1 -0.000000254 -0.000001041 -0.000001390 38 1 -0.000000314 -0.000001952 -0.000001067 39 1 -0.000000414 -0.000002890 -0.000000703 40 1 -0.000000308 -0.000002419 0.000001054 41 1 -0.000000200 -0.000001449 0.000000691 42 1 0.000000168 0.000000846 0.000000465 43 1 0.000000050 0.000000776 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000062 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 56 DE= -6.37D-12 DEPred=-9.37D-12 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00142 0.00244 0.00329 0.00795 Eigenvalues --- 0.01157 0.01492 0.01538 0.01705 0.01760 Eigenvalues --- 0.01803 0.01873 0.01975 0.02006 0.02073 Eigenvalues --- 0.02098 0.02145 0.02148 0.02168 0.02184 Eigenvalues --- 0.02191 0.02206 0.02220 0.02246 0.02365 Eigenvalues --- 0.02450 0.02507 0.02523 0.02557 0.02715 Eigenvalues --- 0.03229 0.03630 0.04355 0.05059 0.05767 Eigenvalues --- 0.05850 0.05959 0.06653 0.06720 0.07325 Eigenvalues --- 0.07689 0.08399 0.09108 0.09757 0.12282 Eigenvalues --- 0.12891 0.14031 0.15787 0.15889 0.15980 Eigenvalues --- 0.15995 0.16002 0.16007 0.16028 0.16111 Eigenvalues --- 0.16315 0.16926 0.18082 0.19369 0.21068 Eigenvalues --- 0.22011 0.22407 0.22795 0.22875 0.23737 Eigenvalues --- 0.23919 0.24162 0.24605 0.24723 0.24857 Eigenvalues --- 0.25063 0.25936 0.26646 0.27023 0.27965 Eigenvalues --- 0.29419 0.29797 0.30520 0.31505 0.32566 Eigenvalues --- 0.33221 0.33657 0.34269 0.34546 0.34954 Eigenvalues --- 0.34996 0.35145 0.35275 0.35345 0.35428 Eigenvalues --- 0.35459 0.35501 0.35576 0.35674 0.35917 Eigenvalues --- 0.36083 0.36120 0.37413 0.40313 0.42067 Eigenvalues --- 0.42522 0.43188 0.45615 0.45793 0.46531 Eigenvalues --- 0.46585 0.47636 0.48130 0.49236 0.49977 Eigenvalues --- 0.50642 0.51192 0.52052 0.52212 0.53628 Eigenvalues --- 0.55147 0.55589 0.56889 0.58867 0.62270 Eigenvalues --- 0.64968 0.67070 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.30308406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05911 0.94089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00001 -0.00001 -0.00000 2.94964 R22 2.77750 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78137 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 0.00000 2.64375 R44 2.71735 -0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 -0.00000 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0.00000 3.06664 D55 -2.48407 -0.00000 -0.00002 0.00002 0.00000 -2.48406 D56 0.52024 -0.00000 -0.00001 0.00001 0.00000 0.52024 D57 1.22965 -0.00000 -0.00003 0.00004 0.00000 1.22965 D58 -2.04923 -0.00000 -0.00003 0.00003 0.00000 -2.04923 D59 -0.20644 0.00000 -0.00001 0.00001 0.00000 -0.20643 D60 -2.55847 0.00000 -0.00001 0.00001 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00001 0.00001 0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 0.00000 -0.00001 0.00001 0.00000 -2.83369 D68 0.50814 -0.00000 -0.00001 0.00001 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00001 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00001 0.00001 0.00000 -2.43521 D71 -0.27040 0.00000 0.00000 -0.00001 -0.00000 -0.27040 D72 2.65592 0.00000 0.00001 -0.00001 -0.00000 2.65592 D73 2.74661 -0.00000 0.00001 -0.00001 -0.00000 2.74660 D74 -0.25213 0.00000 0.00001 -0.00000 0.00000 -0.25212 D75 -0.11292 0.00000 -0.00000 0.00001 0.00001 -0.11291 D76 3.01544 -0.00000 -0.00001 0.00001 0.00001 3.01544 D77 1.20663 0.00000 -0.00000 0.00000 0.00000 1.20663 D78 -1.94820 0.00000 -0.00000 0.00000 0.00000 -1.94820 D79 -2.73019 0.00000 -0.00000 0.00001 0.00000 -2.73019 D80 0.39816 0.00000 -0.00000 0.00001 0.00000 0.39817 D81 0.00818 -0.00000 0.00000 -0.00000 0.00000 0.00818 D82 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 0.00000 0.00000 0.00001 -3.13235 D84 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05920 0.00000 0.00003 0.00000 0.00004 -3.05916 D86 0.08371 0.00000 0.00003 0.00001 0.00004 0.08374 D87 0.08864 0.00000 0.00003 0.00001 0.00004 0.08868 D88 -3.05164 0.00000 0.00003 0.00001 0.00004 -3.05160 D89 -3.13539 -0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01190 0.00000 0.00000 0.00000 0.00000 0.01190 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.792113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646378 5.301150 7.296644 2 9 0 -1.111862 7.921390 3.842732 3 9 0 3.888646 9.620263 3.883412 4 8 0 3.115093 5.624584 4.903700 5 1 0 3.257132 5.387648 3.965589 6 7 0 5.256342 7.457104 0.950218 7 7 0 4.349506 6.053187 2.457964 8 7 0 4.951252 7.088507 3.082095 9 7 0 2.054187 7.542692 8.479311 10 7 0 -0.390764 9.413273 15.446683 11 6 0 4.555717 6.320175 1.180932 12 6 0 5.483435 7.914724 2.169781 13 6 0 4.939476 7.173656 4.534492 14 6 0 3.539708 6.927068 5.063233 15 6 0 2.419468 8.005464 4.927341 16 6 0 1.063558 7.509364 4.595187 17 6 0 0.117136 8.360179 4.154995 18 6 0 0.345657 9.791504 4.256703 19 6 0 1.633299 10.180018 4.202800 20 6 0 2.658822 9.344516 4.365248 21 6 0 3.075386 7.577891 6.296566 22 6 0 2.296043 6.917896 7.364743 23 6 0 1.008675 5.522733 8.872137 24 6 0 1.323614 6.765064 9.351146 25 6 0 0.953263 7.318338 10.667587 26 6 0 0.296672 6.535753 11.626975 27 6 0 -0.052230 7.069679 12.857084 28 6 0 0.257841 8.404615 13.144275 29 6 0 0.916825 9.196095 12.197416 30 6 0 1.260056 8.651445 10.969037 31 6 0 -0.101468 8.963285 14.419622 32 1 0 4.187694 5.672904 0.398141 33 1 0 6.011175 8.818573 2.437636 34 1 0 0.834441 6.458561 4.722434 35 1 0 -0.485745 10.427475 4.555580 36 1 0 3.702620 8.371887 6.689579 37 1 0 0.444512 4.734100 9.347991 38 1 0 0.058043 5.498498 11.418992 39 1 0 -0.559864 6.460591 13.596353 40 1 0 1.154686 10.228770 12.426653 41 1 0 1.769892 9.254995 10.227760 42 1 0 5.325960 8.148631 4.820302 43 1 0 5.584720 6.391754 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944127 5.281373 0.000000 4 O 2.826289 4.926268 4.195810 0.000000 5 H 3.701072 5.052035 4.280256 0.977940 0.000000 6 N 7.612956 7.009723 3.892747 4.855214 4.167968 7 N 5.593325 5.935849 3.868892 2.772923 1.977159 8 N 5.646172 6.167140 2.860249 2.972003 2.558032 9 N 2.567006 5.627179 5.366920 4.194003 5.144413 10 N 9.353215 11.721663 12.331481 11.738811 12.701509 11 C 6.848693 6.463011 4.317286 4.051944 3.210957 12 C 6.916538 6.804171 2.896333 4.281133 3.816735 13 C 4.688310 6.136476 2.741174 2.421634 2.518681 14 C 3.349094 4.910744 2.960918 1.379208 1.911671 15 C 3.677578 3.695096 2.419886 2.480533 2.911977 16 C 3.537479 2.338462 3.597727 2.802922 3.116062 17 C 4.643942 1.341820 3.985706 4.126958 4.327978 18 C 5.576414 2.406878 3.566713 5.044958 5.287285 19 C 5.777144 3.573088 2.345619 4.841380 5.065562 20 C 5.095776 4.064033 1.349322 3.786293 4.021755 21 C 2.868060 4.865423 3.264350 2.399387 3.203693 22 C 1.743722 5.002537 4.686025 2.898315 3.849623 23 C 1.714043 5.961975 7.069042 4.493981 5.398891 24 C 2.543265 6.132802 6.680394 4.928474 5.885575 25 C 3.989074 7.155911 7.742115 6.384724 7.345213 26 C 4.700821 8.031090 9.076301 7.346846 8.293329 27 C 6.077126 9.116292 10.127327 8.681966 9.635340 28 C 6.764194 9.414260 10.021183 9.154208 10.116625 29 C 6.302413 8.691443 8.839360 8.413463 9.367191 30 C 4.986000 7.546072 7.619328 7.027898 7.980537 31 C 8.197745 10.676003 11.285581 10.585176 11.547821 32 H 7.361102 6.708664 5.274295 4.631724 3.697837 33 H 7.418468 7.315523 2.690372 4.966924 4.657321 34 H 2.936903 2.588791 4.475320 2.435107 2.754832 35 H 6.191816 2.679671 4.498744 6.012902 6.305322 36 H 3.745141 5.611304 3.076950 3.328998 4.065005 37 H 2.444188 6.548969 8.099276 5.260863 6.108045 38 H 4.422162 8.039826 9.404649 7.197950 8.111700 39 H 6.774817 9.877842 11.140646 9.474515 10.415003 40 H 7.130232 9.173056 8.990650 9.035295 9.972280 41 H 4.923372 7.131031 6.698753 6.582938 7.508865 42 H 5.270648 6.515584 2.260384 3.356442 3.554379 43 H 4.715421 6.956769 3.797978 2.586354 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142412 0.000000 10 N 15.680048 14.229095 13.668383 7.617159 0.000000 11 C 1.355253 1.320839 2.088350 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190850 14.595478 13 C 3.609401 2.432177 1.454939 4.901294 12.349220 14 C 4.488281 2.864764 2.437915 3.775627 11.377427 15 C 4.915899 3.692460 3.264303 3.600567 10.978883 16 C 5.555895 4.181582 4.192939 4.008601 11.112825 17 C 6.123527 5.110292 5.112430 4.808343 11.352056 18 C 6.363733 5.765526 5.467852 5.080024 11.220562 19 C 5.578530 5.239559 4.671428 5.041943 11.450311 20 C 4.687416 4.162811 3.462845 4.531851 11.493603 21 C 5.775344 4.322380 3.753824 2.410076 9.955273 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194633 7.251493 7.177754 2.308168 7.766555 24 C 9.301659 7.561663 7.250198 1.377874 6.863503 25 C 10.628406 8.974017 8.577670 2.459861 5.388406 26 C 11.808487 10.036389 9.746057 3.743070 4.831445 27 C 13.042411 11.337999 10.981147 4.881150 3.508997 28 C 13.212790 11.681959 11.180685 5.072637 2.595990 29 C 12.180105 10.794355 10.188602 4.225119 3.509229 30 C 10.852349 9.419873 8.847121 2.838786 4.832691 31 C 14.573934 13.090497 12.553258 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333994 14.511160 34 H 5.897450 4.200933 4.476123 4.096004 11.191111 35 H 7.402250 6.849383 6.548344 5.492622 10.938635 36 H 6.015908 4.868408 4.027417 2.570610 9.722507 37 H 10.054405 8.028788 8.069411 3.351693 7.732166 38 H 11.851316 9.951099 9.796708 4.099396 5.634641 39 H 13.955144 12.179146 11.887653 5.847078 3.488646 40 H 12.498572 11.270188 10.563898 4.858562 3.489130 41 H 10.072763 8.790661 8.116357 2.463712 5.650720 42 H 3.931999 3.305297 2.070177 4.945706 12.132609 43 H 4.146392 2.796502 2.086430 5.127204 12.455670 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630264 4.123138 2.682663 1.560880 0.000000 16 C 5.026578 5.057887 3.890903 2.586399 1.481531 17 C 5.719062 5.739048 4.980644 3.820040 2.454194 18 C 6.263792 5.854426 5.294664 4.365484 2.817868 19 C 5.707066 4.907981 4.480965 3.867355 2.423160 20 C 4.783797 3.852638 3.153199 2.665934 1.471835 21 C 5.472014 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507177 8.406347 6.082097 4.783935 4.869878 24 C 8.797546 8.378414 6.036684 4.829442 4.723297 25 C 10.196599 9.648359 7.316124 6.184785 5.964254 26 C 11.282985 10.873941 8.500933 7.331652 7.179931 27 C 12.574874 12.065493 9.705332 8.582917 8.358577 28 C 12.881700 12.164964 9.877313 8.846300 8.505878 29 C 11.953048 11.092759 8.887766 7.932500 7.518612 30 C 10.587880 9.788084 7.558132 6.561159 6.185759 31 C 14.280697 13.503674 11.239647 10.244332 9.867925 32 H 1.080353 3.137420 4.463948 4.874002 5.392690 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138996 5.499963 4.171091 2.766607 2.224232 35 H 7.326288 6.901961 6.326200 5.358623 3.800605 36 H 5.939907 4.879434 2.758617 2.181523 2.210482 37 H 9.280005 9.329191 7.023240 5.722630 5.843323 38 H 11.212587 10.991858 8.604120 7.386371 7.348656 39 H 13.428759 13.007787 10.623960 9.478303 9.295957 40 H 12.381857 11.370854 9.270630 8.414840 7.923538 41 H 9.910555 8.973169 6.840434 5.934967 5.484316 42 H 4.145063 2.665479 1.087030 2.177596 2.911984 43 H 3.901814 3.166326 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442442 2.733732 2.358455 1.332723 0.000000 21 C 2.635686 3.734908 4.063562 3.637931 2.650374 22 C 3.088575 4.138876 4.660637 4.591139 3.875186 23 C 4.716145 5.576502 6.321726 6.624437 6.135231 24 C 4.820867 5.567761 6.005754 6.185732 5.770228 25 C 6.076405 6.648187 6.898200 7.102474 6.836213 26 C 7.140174 7.693585 8.057495 8.377686 8.136436 27 C 8.348488 8.798887 9.029573 9.349430 9.199781 28 C 8.633514 8.990490 8.995560 9.219214 9.149833 29 C 7.788483 8.125194 7.983461 8.086737 8.024926 30 C 6.478343 6.915364 6.869591 6.946784 6.785788 31 C 9.999535 10.284653 10.206409 10.434237 10.433359 32 H 5.545088 6.156690 6.827343 6.427631 5.617483 33 H 5.554095 6.156228 6.029402 4.912753 3.902637 34 H 1.082993 2.110134 3.400636 3.841541 3.432883 35 H 3.304131 2.190353 1.088585 2.162414 3.331265 36 H 3.477798 4.390894 4.382168 3.706144 2.727277 37 H 5.538453 6.342147 7.176930 7.585792 7.140507 38 H 7.184634 7.807584 8.355298 8.744798 8.444597 39 H 9.206325 9.654325 9.957108 10.338421 10.192658 40 H 8.290678 8.543329 8.221545 8.237913 8.248066 41 H 5.939025 6.356947 6.161964 6.097087 5.930199 42 H 4.315948 5.255400 5.274475 4.259530 2.958183 43 H 4.670287 5.864434 6.283181 5.523944 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539864 1.475225 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207701 4.267532 2.792417 29 C 6.488297 5.517894 4.955754 3.765188 2.422328 30 C 5.126395 4.131513 3.774787 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705479 4.230375 32 H 6.297429 7.325427 9.051924 9.463195 10.891763 33 H 5.004946 6.456869 8.791494 8.601554 9.775749 34 H 2.958484 3.054352 4.257484 4.664569 6.008176 35 H 4.881887 5.286481 6.702421 6.299562 7.006718 36 H 1.085501 2.132697 4.487603 3.914778 4.949088 37 H 4.931515 3.482873 1.080120 2.213062 2.945921 38 H 6.298213 4.843580 2.718595 2.735297 2.162833 39 H 8.231057 6.870102 5.065383 4.654243 3.406311 40 H 6.949405 6.155284 5.899380 4.635143 3.406685 41 H 4.468924 3.733060 4.043136 2.677196 2.147317 42 H 2.751396 4.143583 6.477009 6.201739 7.348510 43 H 3.087603 4.117346 6.093125 6.141653 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915170 13.234545 13.615062 12.741049 11.366028 33 H 11.059419 12.181477 12.161592 11.015817 9.766568 34 H 6.925882 8.205619 8.662967 7.960919 6.633999 35 H 8.109396 8.965361 8.854974 7.866457 6.880009 36 H 6.272938 7.337081 7.316466 6.227057 4.935385 37 H 2.908879 4.244457 5.283871 5.315233 4.317232 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615445 9.730309 9.748839 8.657912 7.388594 43 H 8.523334 9.739236 9.983629 9.070092 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451889 4.168916 0.000000 34 H 10.059077 5.528206 6.130949 0.000000 35 H 9.979521 7.856925 7.020272 4.186050 0.000000 36 H 8.635647 6.863089 4.858803 3.969500 5.130478 37 H 6.626126 9.746413 9.768503 4.951928 7.499807 38 H 4.586281 11.770454 11.275080 6.809435 8.467405 39 H 2.674206 14.048222 13.162659 8.982791 9.873056 40 H 2.674191 13.215149 11.196187 8.583242 8.042654 41 H 4.599868 10.737716 8.880595 6.245297 6.215805 42 H 11.057466 5.194264 2.568159 4.799964 6.248130 43 H 11.346108 4.809642 3.514661 4.755909 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626210 2.241140 0.000000 39 H 8.338186 4.694478 2.459335 0.000000 40 H 6.546297 6.338289 4.959182 4.301983 0.000000 41 H 4.127232 4.792611 4.296596 4.958213 2.482307 42 H 2.485814 7.482481 8.849681 10.701003 8.920935 43 H 3.241991 6.968879 8.559699 10.612493 9.504683 41 42 43 41 H 0.000000 42 H 6.565840 0.000000 43 H 7.118278 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969543180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000019 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2228 2135. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000000254 -0.000001104 2 9 0.000000284 0.000001499 -0.000000010 3 9 0.000000340 0.000001379 0.000000938 4 8 0.000000190 0.000001114 -0.000000683 5 1 0.000000174 0.000001270 -0.000000894 6 7 0.000000494 0.000002637 0.000000033 7 7 0.000000185 0.000001892 -0.000000518 8 7 0.000000286 0.000001561 0.000000105 9 7 -0.000000124 -0.000000615 0.000000071 10 7 -0.000000480 -0.000003641 0.000000684 11 6 0.000000490 0.000002657 -0.000000268 12 6 0.000000149 0.000001815 0.000000013 13 6 0.000000074 0.000001011 -0.000000031 14 6 0.000000019 0.000000103 -0.000000126 15 6 0.000000286 0.000001390 0.000000210 16 6 0.000000192 0.000001024 -0.000000103 17 6 0.000000122 0.000001286 0.000000161 18 6 0.000000217 0.000001115 0.000000817 19 6 0.000000206 0.000001701 0.000001077 20 6 0.000000023 0.000000556 0.000001027 21 6 0.000000045 0.000000222 -0.000000273 22 6 -0.000000086 -0.000000298 -0.000000153 23 6 -0.000000136 -0.000000840 -0.000001077 24 6 -0.000000138 -0.000000988 -0.000000431 25 6 -0.000000259 -0.000001617 -0.000000209 26 6 -0.000000364 -0.000002038 -0.000000648 27 6 -0.000000426 -0.000002473 -0.000000298 28 6 -0.000000373 -0.000002640 0.000000312 29 6 -0.000000309 -0.000002319 0.000000666 30 6 -0.000000195 -0.000001782 0.000000424 31 6 -0.000000487 -0.000003404 0.000000336 32 1 0.000000365 0.000002827 -0.000000679 33 1 0.000000325 0.000001851 0.000000839 34 1 0.000000079 0.000001032 -0.000000592 35 1 0.000000243 0.000001049 0.000001047 36 1 0.000000006 0.000000034 0.000000532 37 1 -0.000000217 -0.000001014 -0.000001395 38 1 -0.000000346 -0.000001905 -0.000001064 39 1 -0.000000461 -0.000002850 -0.000000676 40 1 -0.000000288 -0.000002433 0.000001111 41 1 -0.000000160 -0.000001471 0.000000681 42 1 0.000000127 0.000000803 0.000000451 43 1 0.000000099 0.000000755 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 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 0.000000309 RMS 0.000000070 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 57 DE= 4.27D-11 DEPred=-2.79D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00157 0.00342 0.00427 0.00847 Eigenvalues --- 0.01247 0.01525 0.01548 0.01727 0.01797 Eigenvalues --- 0.01809 0.01876 0.01977 0.02012 0.02078 Eigenvalues --- 0.02098 0.02143 0.02146 0.02160 0.02183 Eigenvalues --- 0.02192 0.02206 0.02219 0.02245 0.02371 Eigenvalues --- 0.02470 0.02504 0.02525 0.02575 0.02717 Eigenvalues --- 0.03227 0.03718 0.04331 0.05122 0.05799 Eigenvalues --- 0.05879 0.05982 0.06663 0.06738 0.07331 Eigenvalues --- 0.08034 0.08571 0.09179 0.10468 0.12549 Eigenvalues --- 0.12882 0.14536 0.15846 0.15891 0.15983 Eigenvalues --- 0.15999 0.16005 0.16014 0.16037 0.16119 Eigenvalues --- 0.16461 0.17068 0.18110 0.19849 0.21042 Eigenvalues --- 0.22003 0.22510 0.22775 0.22886 0.23687 Eigenvalues --- 0.23918 0.24214 0.24619 0.24763 0.24954 Eigenvalues --- 0.25124 0.26006 0.26671 0.27063 0.28085 Eigenvalues --- 0.29825 0.30052 0.30718 0.31651 0.32559 Eigenvalues --- 0.33280 0.33806 0.34296 0.34548 0.34990 Eigenvalues --- 0.35056 0.35228 0.35295 0.35374 0.35434 Eigenvalues --- 0.35463 0.35513 0.35585 0.35674 0.35925 Eigenvalues --- 0.36085 0.36123 0.37578 0.40342 0.42065 Eigenvalues --- 0.42524 0.43229 0.45781 0.46001 0.46540 Eigenvalues --- 0.46686 0.47825 0.48205 0.49473 0.49731 Eigenvalues --- 0.50651 0.51110 0.52040 0.52249 0.53776 Eigenvalues --- 0.55233 0.56297 0.56953 0.59179 0.62551 Eigenvalues --- 0.65611 0.67725 1.29918 Eigenvalue 1 is 4.64D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50295 0.49969 0.47948 0.47622 0.06229 D83 D90 D4 D99 D84 1 0.06190 0.05904 -0.04959 -0.04817 0.03938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.83480940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82149 0.17851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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3.06663 D55 -2.48406 -0.00000 -0.00000 -0.00001 -0.00001 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00001 -0.00001 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00002 -0.00002 1.22964 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20643 -0.00000 -0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 0.00000 -0.00000 0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000012 0.000004 NO Predicted change in Energy=-6.571266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646370 5.301151 7.296644 2 9 0 -1.111856 7.921373 3.842706 3 9 0 3.888649 9.620265 3.883431 4 8 0 3.115093 5.624582 4.903703 5 1 0 3.257133 5.387647 3.965591 6 7 0 5.256344 7.457116 0.950223 7 7 0 4.349503 6.053196 2.457964 8 7 0 4.951250 7.088514 3.082099 9 7 0 2.054184 7.542691 8.479313 10 7 0 -0.390747 9.413274 15.446690 11 6 0 4.555716 6.320188 1.180933 12 6 0 5.483436 7.914731 2.169787 13 6 0 4.939475 7.173656 4.534496 14 6 0 3.539707 6.927065 5.063237 15 6 0 2.419464 8.005463 4.927342 16 6 0 1.063558 7.509358 4.595182 17 6 0 0.117139 8.360168 4.154976 18 6 0 0.345655 9.791493 4.256675 19 6 0 1.633295 10.180015 4.202784 20 6 0 2.658817 9.344514 4.365248 21 6 0 3.075382 7.577889 6.296567 22 6 0 2.296037 6.917895 7.364744 23 6 0 1.008668 5.522734 8.872139 24 6 0 1.323610 6.765064 9.351148 25 6 0 0.953263 7.318339 10.667590 26 6 0 0.296663 6.535757 11.626975 27 6 0 -0.052234 7.069683 12.857085 28 6 0 0.257849 8.404615 13.144280 29 6 0 0.916841 9.196091 12.197424 30 6 0 1.260068 8.651442 10.969043 31 6 0 -0.101455 8.963285 14.419628 32 1 0 4.187692 5.672921 0.398140 33 1 0 6.011178 8.818579 2.437647 34 1 0 0.834442 6.458555 4.722436 35 1 0 -0.485755 10.427463 4.555534 36 1 0 3.702615 8.371885 6.689581 37 1 0 0.444505 4.734101 9.347993 38 1 0 0.058023 5.498505 11.418989 39 1 0 -0.559875 6.460598 13.596352 40 1 0 1.154712 10.228764 12.426664 41 1 0 1.769911 9.254989 10.227769 42 1 0 5.325958 8.148630 4.820311 43 1 0 5.584719 6.391753 4.943935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944123 5.281377 0.000000 4 O 2.826292 4.926263 4.195811 0.000000 5 H 3.701075 5.052023 4.280259 0.977940 0.000000 6 N 7.612961 7.009705 3.892752 4.855218 4.167973 7 N 5.593329 5.935827 3.868892 2.772926 1.977162 8 N 5.646176 6.167126 2.860249 2.972004 2.558035 9 N 2.567007 5.627196 5.366909 4.194003 5.144413 10 N 9.353216 11.721699 12.331465 11.738811 12.701509 11 C 6.848698 6.462987 4.317289 4.051947 3.210961 12 C 6.916541 6.804159 2.896337 4.281136 3.816738 13 C 4.688313 6.136470 2.741171 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677578 3.695095 2.419884 2.480535 2.911978 16 C 3.537478 2.338462 3.597729 2.802921 3.116058 17 C 4.643944 1.341820 3.985708 4.126955 4.327969 18 C 5.576419 2.406877 3.566712 5.044956 5.287277 19 C 5.777150 3.573090 2.345619 4.841382 5.065561 20 C 5.095775 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865426 3.264342 2.399387 3.203692 22 C 1.743722 5.002545 4.686017 2.898316 3.849624 23 C 1.714043 5.961987 7.069035 4.493983 5.398893 24 C 2.543265 6.132820 6.680383 4.928476 5.885576 25 C 3.989075 7.155935 7.742103 6.384725 7.345214 26 C 4.700822 8.031109 9.076289 7.346848 8.293331 27 C 6.077126 9.116315 10.127314 8.681968 9.635342 28 C 6.764194 9.414292 10.021169 9.154209 10.116626 29 C 6.302413 8.691480 8.839346 8.413463 9.367191 30 C 4.986000 7.546106 7.619315 7.027898 7.980537 31 C 8.197745 10.676038 11.285566 10.585177 11.547822 32 H 7.361107 6.708635 5.274297 4.631727 3.697841 33 H 7.418471 7.315516 2.690376 4.966926 4.657324 34 H 2.936897 2.588790 4.475323 2.435106 2.754831 35 H 6.191827 2.679667 4.498744 6.012903 6.305315 36 H 3.745141 5.611309 3.076937 3.328997 4.065004 37 H 2.444187 6.548980 8.099269 5.260866 6.108047 38 H 4.422162 8.039837 9.404639 7.197953 8.111704 39 H 6.774818 9.877862 11.140633 9.474517 10.415005 40 H 7.130232 9.173098 8.990635 9.035294 9.972279 41 H 4.923372 7.131069 6.698739 6.582937 7.508864 42 H 5.270649 6.515581 2.260378 3.356441 3.554379 43 H 4.715427 6.956763 3.797975 2.586352 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142410 0.000000 10 N 15.680043 14.229093 13.668378 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811436 15.412544 12 C 1.322241 2.198673 1.340958 7.190848 14.595472 13 C 3.609401 2.432177 1.454939 4.901293 12.349215 14 C 4.488283 2.864762 2.437915 3.775626 11.377425 15 C 4.915898 3.692455 3.264301 3.600568 10.978885 16 C 5.555890 4.181572 4.192933 4.008606 11.112836 17 C 6.123510 5.110272 5.112417 4.808358 11.352083 18 C 6.363711 5.765503 5.467837 5.080045 11.220596 19 C 5.578514 5.239543 4.671418 5.041957 11.450330 20 C 4.687410 4.162802 3.462840 4.531852 11.493604 21 C 5.775342 4.322377 3.753822 2.410076 9.955272 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308168 7.766556 24 C 9.301660 7.561664 7.250198 1.377874 6.863503 25 C 10.628405 8.974017 8.577669 2.459861 5.388406 26 C 11.808488 10.036391 9.746058 3.743070 4.831445 27 C 13.042411 11.338001 10.981146 4.881150 3.508997 28 C 13.212787 11.681958 11.180681 5.072637 2.595990 29 C 12.180100 10.794352 10.188596 4.225118 3.509229 30 C 10.852346 9.419870 8.847116 2.838786 4.832691 31 C 14.573930 13.090495 12.553254 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153088 3.226285 2.128823 7.333991 14.511151 34 H 5.897452 4.200929 4.476122 4.096004 11.191116 35 H 7.402225 6.849360 6.548330 5.492654 10.938688 36 H 6.015905 4.868405 4.027414 2.570608 9.722503 37 H 10.054409 8.028793 8.069414 3.351693 7.732167 38 H 11.851319 9.951103 9.796711 4.099396 5.634641 39 H 13.955144 12.179149 11.887654 5.847078 3.488646 40 H 12.498565 11.270184 10.563891 4.858561 3.489129 41 H 10.072757 8.790657 8.116350 2.463711 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132600 43 H 4.146392 2.796503 2.086430 5.127205 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630259 4.123137 2.682664 1.560882 0.000000 16 C 5.026568 5.057884 3.890901 2.586398 1.481530 17 C 5.719040 5.739036 4.980640 3.820039 2.454193 18 C 6.263766 5.854411 5.294661 4.365485 2.817868 19 C 5.707047 4.907970 4.480965 3.867359 2.423163 20 C 4.783788 3.852634 3.153199 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507181 8.406349 6.082098 4.783935 4.869878 24 C 8.797547 8.378414 6.036684 4.829442 4.723298 25 C 10.196599 9.648357 7.316123 6.184785 5.964255 26 C 11.282987 10.873940 8.500933 7.331652 7.179931 27 C 12.574875 12.065491 9.705331 8.582916 8.358577 28 C 12.881699 12.164959 9.877310 8.846299 8.505879 29 C 11.953045 11.092752 8.887760 7.932498 7.518614 30 C 10.587877 9.788078 7.558126 6.561157 6.185762 31 C 14.280695 13.503669 11.239643 10.244331 9.867926 32 H 1.080353 3.137420 4.463948 4.874002 5.392685 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138995 5.499965 4.171089 2.766606 2.224231 35 H 7.326259 6.901945 6.326201 5.358628 3.800608 36 H 5.939903 4.879431 2.758617 2.181522 2.210482 37 H 9.280010 9.329194 7.023242 5.722630 5.843323 38 H 11.212591 10.991860 8.604123 7.386372 7.348655 39 H 13.428761 13.007786 10.623960 9.478303 9.295957 40 H 12.381852 11.370845 9.270622 8.414837 7.923541 41 H 9.910550 8.973161 6.840426 5.934964 5.484320 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734913 4.063571 3.637939 2.650374 22 C 3.088577 4.138884 4.660649 4.591149 3.875186 23 C 4.716147 5.576511 6.321740 6.624447 6.135231 24 C 4.820872 5.567776 6.005774 6.185745 5.770229 25 C 6.076412 6.648207 6.898225 7.102489 6.836214 26 C 7.140178 7.693600 8.057515 8.377697 8.136435 27 C 8.348494 8.798906 9.029597 9.349444 9.199780 28 C 8.633523 8.990515 8.995591 9.219232 9.149834 29 C 7.788496 8.125223 7.983498 8.086759 8.024929 30 C 6.478354 6.915392 6.869626 6.946805 6.785791 31 C 9.999545 10.284679 10.206442 10.434256 10.433360 32 H 5.545077 6.156664 6.827312 6.427609 5.617472 33 H 5.554094 6.156221 6.029393 4.912746 3.902636 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390900 4.382180 3.706154 2.727278 37 H 5.538455 6.342157 7.176942 7.585800 7.140506 38 H 7.184634 7.807592 8.355311 8.744806 8.444595 39 H 9.206329 9.654341 9.957129 10.338432 10.192657 40 H 8.290693 8.543362 8.221588 8.237938 8.248071 41 H 5.939040 6.356979 6.162005 6.097113 5.930205 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670285 5.864430 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488296 5.517894 4.955755 3.765188 2.422328 30 C 5.126394 4.131512 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297426 7.325428 9.051928 9.463196 10.891764 33 H 5.004945 6.456869 8.791494 8.601552 9.775744 34 H 2.958481 3.054349 4.257482 4.664569 6.008178 35 H 4.881901 5.286502 6.702443 6.299594 7.006758 36 H 1.085501 2.132696 4.487602 3.914776 4.949086 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298214 4.843581 2.718595 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654243 3.406311 40 H 6.949403 6.155284 5.899381 4.635143 3.406685 41 H 4.468922 3.733059 4.043136 2.677196 2.147317 42 H 2.751394 4.143582 6.477008 6.201736 7.348504 43 H 3.087605 4.117349 6.093129 6.141655 7.420860 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915172 13.234547 13.615061 12.741047 11.366027 33 H 11.059417 12.181473 12.161585 11.015807 9.766560 34 H 6.925881 8.205619 8.662971 7.960925 6.634004 35 H 8.109429 8.965399 8.855022 7.866513 6.880062 36 H 6.272937 7.337079 7.316462 6.227052 4.935381 37 H 2.908880 4.244458 5.283872 5.315234 4.317234 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615442 9.730304 9.748832 8.657903 7.388585 43 H 8.523338 9.739239 9.983627 9.070088 7.753111 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059081 5.528204 6.130952 0.000000 35 H 9.979572 7.856889 7.020263 4.186049 0.000000 36 H 8.635643 6.863085 4.858800 3.969497 5.130497 37 H 6.626127 9.746419 9.768504 4.951926 7.499828 38 H 4.586281 11.770459 11.275081 6.809431 8.467428 39 H 2.674206 14.048225 13.162656 8.982790 9.873090 40 H 2.674191 13.215146 11.196176 8.583250 8.042717 41 H 4.599868 10.737713 8.880585 6.245305 6.215865 42 H 11.057458 5.194264 2.568159 4.799963 6.248135 43 H 11.346106 4.809642 3.514659 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626210 2.241140 0.000000 39 H 8.338185 4.694479 2.459335 0.000000 40 H 6.546291 6.338291 4.959182 4.301983 0.000000 41 H 4.127226 4.792612 4.296596 4.958213 2.482307 42 H 2.485811 7.482479 8.849681 10.701000 8.920923 43 H 3.241993 6.968883 8.559707 10.612498 9.504675 41 42 43 41 H 0.000000 42 H 6.565829 0.000000 43 H 7.118271 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967900970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1926 40. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000090 -0.000000154 -0.000001099 2 9 0.000000228 0.000001480 -0.000000036 3 9 0.000000290 0.000001285 0.000000931 4 8 0.000000054 0.000000859 -0.000000784 5 1 0.000000134 0.000001233 -0.000000945 6 7 0.000000383 0.000002577 0.000000134 7 7 0.000000289 0.000001941 -0.000000496 8 7 0.000000248 0.000001549 -0.000000026 9 7 -0.000000162 -0.000000730 -0.000000064 10 7 -0.000000505 -0.000003716 0.000000579 11 6 0.000000328 0.000002428 -0.000000359 12 6 0.000000293 0.000001982 0.000000386 13 6 0.000000139 0.000000964 -0.000000093 14 6 0.000000095 0.000000789 -0.000000239 15 6 0.000000172 0.000000794 0.000000240 16 6 0.000000112 0.000001039 -0.000000181 17 6 0.000000177 0.000001176 0.000000205 18 6 0.000000346 0.000001391 0.000000808 19 6 0.000000249 0.000001025 0.000001170 20 6 0.000000127 0.000001327 0.000000832 21 6 -0.000000014 0.000000275 0.000000101 22 6 -0.000000013 -0.000000219 -0.000000204 23 6 -0.000000166 -0.000000801 -0.000000980 24 6 -0.000000137 -0.000001011 -0.000000422 25 6 -0.000000237 -0.000001626 -0.000000186 26 6 -0.000000303 -0.000001982 -0.000000608 27 6 -0.000000389 -0.000002655 -0.000000427 28 6 -0.000000363 -0.000002706 0.000000181 29 6 -0.000000279 -0.000002295 0.000000525 30 6 -0.000000250 -0.000001811 0.000000381 31 6 -0.000000519 -0.000003166 0.000000708 32 1 0.000000372 0.000002808 -0.000000741 33 1 0.000000332 0.000001876 0.000000778 34 1 0.000000101 0.000001000 -0.000000617 35 1 0.000000227 0.000001112 0.000001167 36 1 0.000000026 0.000000089 0.000000470 37 1 -0.000000244 -0.000001029 -0.000001369 38 1 -0.000000345 -0.000001943 -0.000001059 39 1 -0.000000466 -0.000002871 -0.000000639 40 1 -0.000000310 -0.000002386 0.000001118 41 1 -0.000000188 -0.000001468 0.000000699 42 1 0.000000164 0.000000829 0.000000470 43 1 0.000000093 0.000000742 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 58 DE= -5.82D-11 DEPred=-6.57D-12 R= 8.86D+00 Trust test= 8.86D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00097 0.00294 0.00447 0.00792 Eigenvalues --- 0.01131 0.01483 0.01541 0.01717 0.01770 Eigenvalues --- 0.01809 0.01883 0.01984 0.02007 0.02076 Eigenvalues --- 0.02099 0.02145 0.02156 0.02176 0.02187 Eigenvalues --- 0.02194 0.02206 0.02219 0.02247 0.02362 Eigenvalues --- 0.02463 0.02504 0.02524 0.02575 0.02712 Eigenvalues --- 0.03233 0.03613 0.04385 0.05102 0.05769 Eigenvalues --- 0.05846 0.05970 0.06671 0.06745 0.07343 Eigenvalues --- 0.07800 0.08494 0.09124 0.09735 0.12347 Eigenvalues --- 0.12898 0.14259 0.15811 0.15896 0.15982 Eigenvalues --- 0.15999 0.16002 0.16006 0.16031 0.16113 Eigenvalues --- 0.16358 0.16927 0.18111 0.19581 0.21094 Eigenvalues --- 0.22020 0.22369 0.22832 0.22888 0.23802 Eigenvalues --- 0.23940 0.24157 0.24608 0.24744 0.24916 Eigenvalues --- 0.25085 0.25971 0.26651 0.27075 0.28027 Eigenvalues --- 0.29530 0.29892 0.30520 0.31514 0.32651 Eigenvalues --- 0.33278 0.33786 0.34276 0.34554 0.34942 Eigenvalues --- 0.35000 0.35165 0.35283 0.35352 0.35428 Eigenvalues --- 0.35460 0.35509 0.35577 0.35676 0.35920 Eigenvalues --- 0.36096 0.36139 0.37522 0.40378 0.42065 Eigenvalues --- 0.42523 0.43852 0.45727 0.45819 0.46560 Eigenvalues --- 0.46678 0.47642 0.48188 0.49233 0.50245 Eigenvalues --- 0.50729 0.51241 0.52039 0.52253 0.53594 Eigenvalues --- 0.55184 0.55711 0.56894 0.59002 0.62315 Eigenvalues --- 0.65115 0.67286 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.48404622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36372 0.63628 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 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71735 0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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-0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 -0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.082993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646371 5.301149 7.296643 2 9 0 -1.111857 7.921387 3.842718 3 9 0 3.888650 9.620266 3.883430 4 8 0 3.115092 5.624582 4.903700 5 1 0 3.257135 5.387645 3.965590 6 7 0 5.256336 7.457113 0.950219 7 7 0 4.349510 6.053187 2.457963 8 7 0 4.951252 7.088509 3.082096 9 7 0 2.054187 7.542689 8.479313 10 7 0 -0.390759 9.413278 15.446683 11 6 0 4.555718 6.320180 1.180932 12 6 0 5.483427 7.914731 2.169783 13 6 0 4.939476 7.173653 4.534494 14 6 0 3.539708 6.927064 5.063235 15 6 0 2.419466 8.005464 4.927342 16 6 0 1.063559 7.509363 4.595184 17 6 0 0.117139 8.360177 4.154986 18 6 0 0.345659 9.791502 4.256691 19 6 0 1.633300 10.180021 4.202797 20 6 0 2.658821 9.344516 4.365253 21 6 0 3.075385 7.577887 6.296566 22 6 0 2.296040 6.917893 7.364743 23 6 0 1.008671 5.522733 8.872138 24 6 0 1.323613 6.765062 9.351147 25 6 0 0.953265 7.318337 10.667589 26 6 0 0.296672 6.535754 11.626977 27 6 0 -0.052229 7.069681 12.857085 28 6 0 0.257844 8.404616 13.144276 29 6 0 0.916830 9.196094 12.197417 30 6 0 1.260060 8.651444 10.969038 31 6 0 -0.101464 8.963288 14.419623 32 1 0 4.187698 5.672908 0.398140 33 1 0 6.011163 8.818583 2.437641 34 1 0 0.834440 6.458560 4.722433 35 1 0 -0.485748 10.427472 4.555557 36 1 0 3.702618 8.371883 6.689581 37 1 0 0.444507 4.734100 9.347992 38 1 0 0.058040 5.498499 11.418994 39 1 0 -0.559865 6.460594 13.596355 40 1 0 1.154693 10.228770 12.426654 41 1 0 1.769898 9.254992 10.227761 42 1 0 5.325960 8.148627 4.820307 43 1 0 5.584719 6.391750 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138392 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826292 4.926266 4.195812 0.000000 5 H 3.701075 5.052033 4.280262 0.977940 0.000000 6 N 7.612958 7.009707 3.892752 4.855215 4.167969 7 N 5.593330 5.935845 3.868902 2.772926 1.977161 8 N 5.646175 6.167132 2.860253 2.972004 2.558033 9 N 2.567007 5.627189 5.366910 4.194003 5.144414 10 N 9.353216 11.721677 12.331464 11.738811 12.701510 11 C 6.848697 6.463001 4.317296 4.051946 3.210959 12 C 6.916539 6.804156 2.896334 4.281133 3.816735 13 C 4.688313 6.136472 2.741173 2.421634 2.518680 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677579 3.695095 2.419884 2.480535 2.911981 16 C 3.537480 2.338462 3.597728 2.802922 3.116064 17 C 4.643944 1.341820 3.985707 4.126957 4.327978 18 C 5.576417 2.406877 3.566712 5.044958 5.287286 19 C 5.777148 3.573090 2.345619 4.841384 5.065568 20 C 5.095775 4.064032 1.349322 3.786294 4.021758 21 C 2.868060 4.865425 3.264344 2.399386 3.203693 22 C 1.743722 5.002542 4.686019 2.898315 3.849624 23 C 1.714043 5.961983 7.069036 4.493983 5.398894 24 C 2.543265 6.132813 6.680384 4.928476 5.885576 25 C 3.989075 7.155924 7.742104 6.384725 7.345215 26 C 4.700822 8.031103 9.076290 7.346848 8.293332 27 C 6.077126 9.116306 10.127315 8.681968 9.635343 28 C 6.764194 9.414275 10.021169 9.154209 10.116627 29 C 6.302413 8.691458 8.839345 8.413463 9.367192 30 C 4.986000 7.546086 7.619314 7.027898 7.980537 31 C 8.197745 10.676018 11.285566 10.585177 11.547823 32 H 7.361106 6.708655 5.274306 4.631726 3.697840 33 H 7.418467 7.315506 2.690365 4.966922 4.657320 34 H 2.936902 2.588790 4.475322 2.435108 2.754836 35 H 6.191823 2.679666 4.498744 6.012903 6.305323 36 H 3.745141 5.611306 3.076939 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260866 6.108048 38 H 4.422163 8.039839 9.404641 7.197952 8.111704 39 H 6.774818 9.877856 11.140634 9.474517 10.415006 40 H 7.130232 9.173070 8.990633 9.035294 9.972280 41 H 4.923372 7.131044 6.698737 6.582936 7.508864 42 H 5.270649 6.515582 2.260380 3.356441 3.554378 43 H 4.715425 6.956766 3.797977 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613908 6.142411 0.000000 10 N 15.680043 14.229097 13.668381 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412545 12 C 1.322241 2.198673 1.340958 7.190846 14.595471 13 C 3.609401 2.432177 1.454939 4.901293 12.349218 14 C 4.488281 2.864766 2.437915 3.775626 11.377426 15 C 4.915895 3.692464 3.264303 3.600567 10.978882 16 C 5.555887 4.181583 4.192936 4.008605 11.112829 17 C 6.123512 5.110289 5.112423 4.808352 11.352067 18 C 6.363716 5.765522 5.467845 5.080035 11.220574 19 C 5.578520 5.239561 4.671426 5.041949 11.450313 20 C 4.687412 4.162815 3.462845 4.531849 11.493597 21 C 5.775341 4.322382 3.753823 2.410076 9.955272 22 C 7.085212 5.388965 5.041857 1.300434 8.874885 23 C 9.194634 7.251498 7.177756 2.308168 7.766556 24 C 9.301658 7.561666 7.250198 1.377874 6.863503 25 C 10.628403 8.974020 8.577670 2.459861 5.388406 26 C 11.808486 10.036393 9.746058 3.743070 4.831445 27 C 13.042409 11.338003 10.981147 4.881149 3.508998 28 C 13.212786 11.681962 11.180683 5.072637 2.595990 29 C 12.180100 10.794356 10.188599 4.225118 3.509229 30 C 10.852344 9.419874 8.847119 2.838786 4.832691 31 C 14.573930 13.090499 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168218 33 H 2.153087 3.226285 2.128824 7.333987 14.511149 34 H 5.897446 4.200937 4.476123 4.096006 11.191113 35 H 7.402231 6.849379 6.548338 5.492641 10.938658 36 H 6.015906 4.868409 4.027416 2.570608 9.722503 37 H 10.054406 8.028794 8.069414 3.351693 7.732167 38 H 11.851317 9.951104 9.796710 4.099396 5.634642 39 H 13.955142 12.179151 11.887654 5.847078 3.488646 40 H 12.498565 11.270189 10.563894 4.858562 3.489129 41 H 10.072756 8.790661 8.116353 2.463711 5.650720 42 H 3.932000 3.305297 2.070177 4.945703 12.132604 43 H 4.146394 2.796499 2.086430 5.127205 12.455671 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630264 4.123133 2.682664 1.560882 0.000000 16 C 5.026575 5.057878 3.890902 2.586399 1.481530 17 C 5.719053 5.739033 4.980642 3.820040 2.454193 18 C 6.263782 5.854410 5.294663 4.365485 2.817868 19 C 5.707063 4.907970 4.480967 3.867359 2.423163 20 C 4.783799 3.852632 3.153201 2.665936 1.471834 21 C 5.472014 4.789830 2.596756 1.469787 1.577284 22 C 6.610819 6.175819 3.881170 2.616053 2.671885 23 C 8.507180 8.406347 6.082098 4.783935 4.869878 24 C 8.797547 8.378411 6.036684 4.829442 4.723298 25 C 10.196600 9.648355 7.316123 6.184785 5.964254 26 C 11.282988 10.873938 8.500933 7.331652 7.179931 27 C 12.574875 12.065489 9.705331 8.582916 8.358576 28 C 12.881700 12.164958 9.877312 8.846299 8.505877 29 C 11.953047 11.092752 8.887763 7.932498 7.518610 30 C 10.587879 9.788078 7.558129 6.561157 6.185758 31 C 14.280697 13.503668 11.239646 10.244331 9.867923 32 H 1.080353 3.137420 4.463947 4.874003 5.392692 33 H 3.152722 1.080370 2.872473 4.071815 4.445229 34 H 5.138997 5.499958 4.171090 2.766607 2.224232 35 H 7.326276 6.901945 6.326202 5.358627 3.800608 36 H 5.939906 4.879431 2.758618 2.181523 2.210482 37 H 9.280009 9.329191 7.023242 5.722631 5.843324 38 H 11.212591 10.991857 8.604121 7.386372 7.348657 39 H 13.428762 13.007784 10.623960 9.478303 9.295957 40 H 12.381855 11.370846 9.270626 8.414838 7.923536 41 H 9.910552 8.973161 6.840431 5.934965 5.484314 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166329 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650373 22 C 3.088577 4.138881 4.660644 4.591144 3.875185 23 C 4.716148 5.576509 6.321734 6.624442 6.135229 24 C 4.820871 5.567770 6.005765 6.185738 5.770226 25 C 6.076410 6.648198 6.898212 7.102479 6.836210 26 C 7.140178 7.693595 8.057506 8.377691 8.136433 27 C 8.348492 8.798898 9.029585 9.349434 9.199777 28 C 8.633518 8.990501 8.995573 9.219218 9.149828 29 C 7.788487 8.125205 7.983475 8.086741 8.024921 30 C 6.478347 6.915375 6.869604 6.946788 6.785784 31 C 9.999539 10.284664 10.206421 10.434240 10.433354 32 H 5.545087 6.156683 6.827334 6.427630 5.617486 33 H 5.554083 6.156210 6.029382 4.912736 3.902626 34 H 1.082993 2.110134 3.400636 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382174 3.706149 2.727276 37 H 5.538456 6.342154 7.176937 7.585796 7.140505 38 H 7.184638 7.807594 8.355309 8.744803 8.444595 39 H 9.206329 9.654336 9.957120 10.338425 10.192654 40 H 8.290682 8.543340 8.221559 8.237916 8.248061 41 H 5.939029 6.356957 6.161978 6.097092 5.930195 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488296 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297429 7.325429 9.051928 9.463197 10.891766 33 H 5.004940 6.456865 8.791491 8.601548 9.775741 34 H 2.958483 3.054352 4.257485 4.664571 6.008178 35 H 4.881897 5.286494 6.702435 6.299581 7.006740 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298213 4.843581 2.718596 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654243 3.406311 40 H 6.949404 6.155284 5.899381 4.635143 3.406685 41 H 4.468923 3.733059 4.043135 2.677195 2.147317 42 H 2.751395 4.143583 6.477008 6.201737 7.348506 43 H 3.087604 4.117348 6.093127 6.141654 7.420860 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615063 12.741049 11.366029 33 H 11.059413 12.181470 12.161582 11.015806 9.766558 34 H 6.925885 8.205621 8.662969 7.960921 6.634001 35 H 8.109417 8.965382 8.854997 7.866482 6.880034 36 H 6.272935 7.337078 7.316463 6.227053 4.935382 37 H 2.908880 4.244458 5.283872 5.315233 4.317233 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615443 9.730306 9.748835 8.657907 7.388589 43 H 8.523336 9.739238 9.983629 9.070092 7.753114 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059079 5.528209 6.130941 0.000000 35 H 9.979545 7.856913 7.020253 4.186049 0.000000 36 H 8.635644 6.863089 4.858798 3.969499 5.130490 37 H 6.626126 9.746419 9.768501 4.951929 7.499819 38 H 4.586281 11.770459 11.275076 6.809438 8.467423 39 H 2.674206 14.048226 13.162653 8.982794 9.873077 40 H 2.674191 13.215148 11.196175 8.583243 8.042680 41 H 4.599868 10.737715 8.880584 6.245298 6.215831 42 H 11.057462 5.194264 2.568159 4.799964 6.248134 43 H 11.346109 4.809639 3.514665 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626208 2.241141 0.000000 39 H 8.338184 4.694479 2.459336 0.000000 40 H 6.546294 6.338290 4.959182 4.301983 0.000000 41 H 4.127228 4.792611 4.296595 4.958213 2.482307 42 H 2.485813 7.482480 8.849680 10.701000 8.920929 43 H 3.241993 6.968882 8.559702 10.612495 9.504682 41 42 43 41 H 0.000000 42 H 6.565835 0.000000 43 H 7.118277 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967702524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3401 2662. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000055 -0.000000128 -0.000001042 2 9 0.000000208 0.000001436 -0.000000112 3 9 0.000000296 0.000001285 0.000001044 4 8 0.000000057 0.000000843 -0.000000905 5 1 0.000000109 0.000001281 -0.000000848 6 7 0.000000441 0.000002515 0.000000163 7 7 0.000000178 0.000001942 -0.000000555 8 7 0.000000133 0.000001679 -0.000000069 9 7 -0.000000045 -0.000000732 -0.000000122 10 7 -0.000000494 -0.000003719 0.000000651 11 6 0.000000253 0.000002379 -0.000000391 12 6 0.000000451 0.000001985 0.000000437 13 6 0.000000174 0.000000961 0.000000020 14 6 0.000000099 0.000000810 -0.000000224 15 6 0.000000210 0.000000749 0.000000279 16 6 0.000000097 0.000001113 -0.000000067 17 6 0.000000213 0.000001212 0.000000241 18 6 0.000000310 0.000001289 0.000000878 19 6 0.000000252 0.000001023 0.000001073 20 6 0.000000182 0.000001282 0.000000720 21 6 -0.000000031 0.000000291 0.000000022 22 6 -0.000000040 -0.000000139 -0.000000265 23 6 -0.000000217 -0.000000823 -0.000000972 24 6 -0.000000239 -0.000001095 -0.000000408 25 6 -0.000000280 -0.000001629 -0.000000189 26 6 -0.000000354 -0.000002039 -0.000000589 27 6 -0.000000417 -0.000002477 -0.000000346 28 6 -0.000000394 -0.000002743 0.000000233 29 6 -0.000000284 -0.000002317 0.000000680 30 6 -0.000000235 -0.000001741 0.000000429 31 6 -0.000000419 -0.000003246 0.000000390 32 1 0.000000358 0.000002832 -0.000000726 33 1 0.000000329 0.000001869 0.000000800 34 1 0.000000115 0.000000994 -0.000000573 35 1 0.000000232 0.000001146 0.000001071 36 1 0.000000059 0.000000032 0.000000449 37 1 -0.000000256 -0.000001042 -0.000001369 38 1 -0.000000376 -0.000001938 -0.000001075 39 1 -0.000000480 -0.000002878 -0.000000698 40 1 -0.000000256 -0.000002425 0.000001099 41 1 -0.000000144 -0.000001453 0.000000720 42 1 0.000000150 0.000000845 0.000000457 43 1 0.000000109 0.000000772 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000042 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 59 DE= 2.82D-11 DEPred=-8.08D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00114 0.00250 0.00379 0.00889 Eigenvalues --- 0.01235 0.01539 0.01559 0.01747 0.01804 Eigenvalues --- 0.01807 0.01881 0.01975 0.02025 0.02076 Eigenvalues --- 0.02098 0.02145 0.02157 0.02174 0.02185 Eigenvalues --- 0.02194 0.02206 0.02221 0.02246 0.02387 Eigenvalues --- 0.02493 0.02522 0.02528 0.02574 0.02737 Eigenvalues --- 0.03234 0.03737 0.04321 0.05153 0.05817 Eigenvalues --- 0.05880 0.06032 0.06674 0.06733 0.07342 Eigenvalues --- 0.08190 0.08705 0.09197 0.10635 0.12763 Eigenvalues --- 0.12933 0.14763 0.15798 0.15912 0.15988 Eigenvalues --- 0.16000 0.16006 0.16023 0.16092 0.16129 Eigenvalues --- 0.16574 0.17220 0.18099 0.20277 0.21077 Eigenvalues --- 0.21979 0.22501 0.22773 0.22863 0.23608 Eigenvalues --- 0.23927 0.24206 0.24615 0.24774 0.25010 Eigenvalues --- 0.25251 0.26055 0.26776 0.27102 0.28176 Eigenvalues --- 0.29763 0.30259 0.31006 0.31665 0.32524 Eigenvalues --- 0.33265 0.34045 0.34334 0.34533 0.34993 Eigenvalues --- 0.35036 0.35225 0.35313 0.35393 0.35441 Eigenvalues --- 0.35464 0.35516 0.35629 0.35677 0.35935 Eigenvalues --- 0.36091 0.36134 0.37617 0.40419 0.42085 Eigenvalues --- 0.42526 0.43286 0.45785 0.46137 0.46542 Eigenvalues --- 0.46834 0.47843 0.48241 0.49587 0.50067 Eigenvalues --- 0.50753 0.51196 0.52101 0.52353 0.53978 Eigenvalues --- 0.55285 0.56796 0.57623 0.59558 0.63071 Eigenvalues --- 0.66213 0.69524 1.29913 Eigenvalue 1 is 2.76D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50412 0.50126 0.47932 0.47646 0.06334 D92 D90 D4 D99 D24 1 0.06204 0.05919 -0.05074 -0.04785 -0.04516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.04045177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50450 0.49550 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 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A64 2.08711 0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 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D55 -2.48407 -0.00000 -0.00000 0.00001 0.00001 -2.48406 D56 0.52024 -0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 -0.00000 0.00001 0.00001 1.22965 D58 -2.04924 -0.00000 -0.00000 0.00001 0.00000 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 -0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 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0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.931816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646376 5.301149 7.296644 2 9 0 -1.111862 7.921385 3.842728 3 9 0 3.888644 9.620263 3.883414 4 8 0 3.115092 5.624582 4.903700 5 1 0 3.257132 5.387647 3.965589 6 7 0 5.256350 7.457107 0.950219 7 7 0 4.349501 6.053194 2.457962 8 7 0 4.951252 7.088510 3.082096 9 7 0 2.054186 7.542691 8.479311 10 7 0 -0.390759 9.413276 15.446683 11 6 0 4.555717 6.320182 1.180931 12 6 0 5.483442 7.914724 2.169783 13 6 0 4.939475 7.173656 4.534493 14 6 0 3.539707 6.927066 5.063234 15 6 0 2.419465 8.005464 4.927341 16 6 0 1.063557 7.509362 4.595186 17 6 0 0.117135 8.360176 4.154992 18 6 0 0.345655 9.791501 4.256698 19 6 0 1.633296 10.180018 4.202797 20 6 0 2.658818 9.344515 4.365248 21 6 0 3.075384 7.577890 6.296565 22 6 0 2.296041 6.917895 7.364743 23 6 0 1.008675 5.522732 8.872138 24 6 0 1.323614 6.765063 9.351146 25 6 0 0.953264 7.318338 10.667587 26 6 0 0.296670 6.535754 11.626975 27 6 0 -0.052231 7.069681 12.857084 28 6 0 0.257843 8.404616 13.144275 29 6 0 0.916830 9.196094 12.197417 30 6 0 1.260060 8.651444 10.969038 31 6 0 -0.101464 8.963287 14.419623 32 1 0 4.187692 5.672914 0.398139 33 1 0 6.011187 8.818570 2.437642 34 1 0 0.834440 6.458559 4.722434 35 1 0 -0.485750 10.427471 4.555571 36 1 0 3.702618 8.371885 6.689580 37 1 0 0.444513 4.734098 9.347992 38 1 0 0.058037 5.498500 11.418992 39 1 0 -0.559867 6.460594 13.596353 40 1 0 1.154693 10.228769 12.426655 41 1 0 1.769898 9.254993 10.227762 42 1 0 5.325957 8.148631 4.820305 43 1 0 5.584719 6.391754 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944127 5.281373 0.000000 4 O 2.826290 4.926268 4.195811 0.000000 5 H 3.701073 5.052032 4.280257 0.977940 0.000000 6 N 7.612961 7.009728 3.892750 4.855218 4.167972 7 N 5.593326 5.935841 3.868887 2.772924 1.977160 8 N 5.646174 6.167138 2.860248 2.972004 2.558034 9 N 2.567007 5.627182 5.366918 4.194003 5.144413 10 N 9.353216 11.721668 12.331477 11.738811 12.701509 11 C 6.848696 6.463008 4.317284 4.051947 3.210960 12 C 6.916541 6.804177 2.896338 4.281136 3.816738 13 C 4.688311 6.136474 2.741174 2.421634 2.518682 14 C 3.349094 4.910744 2.960919 1.379207 1.911670 15 C 3.677578 3.695095 2.419885 2.480535 2.911978 16 C 3.537479 2.338462 3.597727 2.802923 3.116061 17 C 4.643942 1.341820 3.985706 4.126958 4.327976 18 C 5.576415 2.406877 3.566712 5.044958 5.287284 19 C 5.777146 3.573088 2.345619 4.841382 5.065563 20 C 5.095776 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865423 3.264349 2.399387 3.203693 22 C 1.743722 5.002538 4.686025 2.898315 3.849623 23 C 1.714043 5.961978 7.069041 4.493981 5.398892 24 C 2.543265 6.132805 6.680392 4.928475 5.885575 25 C 3.989075 7.155915 7.742113 6.384724 7.345213 26 C 4.700822 8.031092 9.076299 7.346847 8.293330 27 C 6.077126 9.116295 10.127325 8.681967 9.635341 28 C 6.764194 9.414265 10.021180 9.154208 10.116626 29 C 6.302413 8.691450 8.839357 8.413463 9.367191 30 C 4.986000 7.546078 7.619325 7.027898 7.980536 31 C 8.197745 10.676009 11.285578 10.585176 11.547822 32 H 7.361105 6.708658 5.274290 4.631726 3.697840 33 H 7.418472 7.315534 2.690383 4.966927 4.657325 34 H 2.936902 2.588791 4.475320 2.435108 2.754832 35 H 6.191819 2.679669 4.498744 6.012903 6.305320 36 H 3.745141 5.611304 3.076949 3.328997 4.065005 37 H 2.444188 6.548972 8.099275 5.260864 6.108045 38 H 4.422162 8.039826 9.404648 7.197951 8.111702 39 H 6.774818 9.877844 11.140643 9.474516 10.415004 40 H 7.130232 9.173064 8.990647 9.035294 9.972279 41 H 4.923372 7.131038 6.698750 6.582937 7.508864 42 H 5.270647 6.515582 2.260383 3.356441 3.554379 43 H 4.715422 6.956768 3.797978 2.586354 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613904 6.142411 0.000000 10 N 15.680048 14.229093 13.668381 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412545 12 C 1.322241 2.198673 1.340958 7.190852 14.595478 13 C 3.609401 2.432177 1.454939 4.901293 12.349218 14 C 4.488284 2.864762 2.437915 3.775626 11.377426 15 C 4.915904 3.692456 3.264303 3.600567 10.978883 16 C 5.555901 4.181577 4.192938 4.008602 11.112827 17 C 6.123531 5.110283 5.112428 4.808345 11.352060 18 C 6.363735 5.765516 5.467849 5.080028 11.220567 19 C 5.578533 5.239551 4.671427 5.041945 11.450313 20 C 4.687420 4.162805 3.462844 4.531851 11.493601 21 C 5.775346 4.322377 3.753823 2.410076 9.955273 22 C 7.085217 5.388961 5.041857 1.300434 8.874885 23 C 9.194637 7.251494 7.177755 2.308168 7.766556 24 C 9.301662 7.561662 7.250198 1.377874 6.863503 25 C 10.628408 8.974016 8.577670 2.459861 5.388406 26 C 11.808490 10.036389 9.746058 3.743070 4.831445 27 C 13.042414 11.337999 10.981147 4.881150 3.508997 28 C 13.212791 11.681958 11.180683 5.072637 2.595990 29 C 12.180105 10.794352 10.188599 4.225118 3.509229 30 C 10.852350 9.419870 8.847119 2.838786 4.832691 31 C 14.573935 13.090495 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153088 3.226285 2.128824 7.333996 14.511160 34 H 5.897457 4.200930 4.476124 4.096004 11.191112 35 H 7.402252 6.849373 6.548341 5.492628 10.938645 36 H 6.015909 4.868406 4.027416 2.570609 9.722505 37 H 10.054409 8.028790 8.069412 3.351693 7.732167 38 H 11.851320 9.951100 9.796710 4.099396 5.634641 39 H 13.955147 12.179147 11.887654 5.847078 3.488646 40 H 12.498571 11.270185 10.563895 4.858562 3.489130 41 H 10.072762 8.790657 8.116354 2.463711 5.650720 42 H 3.931999 3.305297 2.070177 4.945703 12.132604 43 H 4.146391 2.796505 2.086430 5.127204 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622931 1.516484 0.000000 15 C 4.630263 4.123143 2.682663 1.560881 0.000000 16 C 5.026577 5.057893 3.890903 2.586399 1.481530 17 C 5.719058 5.739053 4.980643 3.820040 2.454194 18 C 6.263787 5.854431 5.294664 4.365485 2.817868 19 C 5.707062 4.907986 4.480966 3.867357 2.423161 20 C 4.783794 3.852644 3.153200 2.665935 1.471835 21 C 5.472013 4.789836 2.596755 1.469787 1.577284 22 C 6.610819 6.175824 3.881169 2.616053 2.671885 23 C 8.507180 8.406350 6.082097 4.783935 4.869878 24 C 8.797547 8.378416 6.036683 4.829442 4.723297 25 C 10.196599 9.648361 7.316123 6.184785 5.964253 26 C 11.282987 10.873943 8.500933 7.331652 7.179931 27 C 12.574875 12.065495 9.705331 8.582916 8.358576 28 C 12.881700 12.164964 9.877312 8.846299 8.505877 29 C 11.953047 11.092758 8.887763 7.932499 7.518611 30 C 10.587879 9.788084 7.558129 6.561158 6.185759 31 C 14.280697 13.503674 11.239645 10.244332 9.867924 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080371 2.872472 4.071822 4.445245 34 H 5.138998 5.499969 4.171090 2.766607 2.224232 35 H 7.326282 6.901965 6.326201 5.358625 3.800606 36 H 5.939905 4.879435 2.758617 2.181523 2.210482 37 H 9.280009 9.329194 7.023240 5.722630 5.843324 38 H 11.212590 10.991861 8.604121 7.386371 7.348656 39 H 13.428761 13.007789 10.623960 9.478303 9.295957 40 H 12.381855 11.370852 9.270626 8.414838 7.923537 41 H 9.910552 8.973168 6.840430 5.934966 5.484316 42 H 4.145062 2.665479 1.087030 2.177596 2.911983 43 H 3.901815 3.166323 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635685 3.734909 4.063564 3.637933 2.650374 22 C 3.088575 4.138877 4.660639 4.591141 3.875186 23 C 4.716146 5.576504 6.321730 6.624440 6.135231 24 C 4.820868 5.567764 6.005758 6.185735 5.770228 25 C 6.076406 6.648190 6.898205 7.102476 6.836212 26 C 7.140174 7.693587 8.057498 8.377687 8.136435 27 C 8.348488 8.798890 9.029577 9.349431 9.199780 28 C 8.633515 8.990494 8.995565 9.219216 9.149832 29 C 7.788485 8.125199 7.983468 8.086740 8.024925 30 C 6.478345 6.915369 6.869598 6.946787 6.785788 31 C 9.999536 10.284657 10.206414 10.434239 10.433358 32 H 5.545085 6.156684 6.827334 6.427624 5.617478 33 H 5.554103 6.156237 6.029412 4.912764 3.902647 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390895 4.382171 3.706147 2.727278 37 H 5.538454 6.342150 7.176933 7.585794 7.140507 38 H 7.184634 7.807584 8.355299 8.744799 8.444596 39 H 9.206325 9.654328 9.957111 10.338422 10.192656 40 H 8.290681 8.543335 8.221554 8.237917 8.248066 41 H 5.939028 6.356953 6.161973 6.097092 5.930199 42 H 4.315947 5.255399 5.274475 4.259530 2.958183 43 H 4.670287 5.864434 6.283181 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488296 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297428 7.325428 9.051926 9.463196 10.891764 33 H 5.004949 6.456872 8.791497 8.601557 9.775750 34 H 2.958483 3.054351 4.257484 4.664569 6.008176 35 H 4.881890 5.286486 6.702427 6.299569 7.006727 36 H 1.085501 2.132696 4.487601 3.914777 4.949086 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298214 4.843581 2.718595 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654243 3.406311 40 H 6.949404 6.155284 5.899381 4.635143 3.406685 41 H 4.468923 3.733059 4.043136 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201736 7.348506 43 H 3.087603 4.117347 6.093125 6.141653 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915171 13.234546 13.615061 12.741048 11.366027 33 H 11.059421 12.181479 12.161592 11.015816 9.766568 34 H 6.925882 8.205619 8.662967 7.960920 6.634000 35 H 8.109402 8.965367 8.854983 7.866469 6.880021 36 H 6.272936 7.337079 7.316464 6.227054 4.935383 37 H 2.908880 4.244458 5.283872 5.315233 4.317233 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615443 9.730306 9.748835 8.657907 7.388589 43 H 8.523335 9.739237 9.983627 9.070090 7.753112 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059077 5.528207 6.130957 0.000000 35 H 9.979531 7.856915 7.020283 4.186049 0.000000 36 H 8.635645 6.863088 4.858806 3.969499 5.130483 37 H 6.626127 9.746417 9.768506 4.951928 7.499812 38 H 4.586281 11.770457 11.275083 6.809434 8.467408 39 H 2.674206 14.048225 13.162661 8.982790 9.873062 40 H 2.674191 13.215147 11.196186 8.583243 8.042668 41 H 4.599868 10.737714 8.880595 6.245298 6.215819 42 H 11.057462 5.194264 2.568159 4.799963 6.248130 43 H 11.346107 4.809643 3.514656 4.755909 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626209 2.241141 0.000000 39 H 8.338185 4.694479 2.459336 0.000000 40 H 6.546294 6.338290 4.959182 4.301983 0.000000 41 H 4.127229 4.792612 4.296595 4.958213 2.482307 42 H 2.485812 7.482478 8.849680 10.701000 8.920929 43 H 3.241990 6.968879 8.559701 10.612494 9.504679 41 42 43 41 H 0.000000 42 H 6.565834 0.000000 43 H 7.118274 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968058154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3006 2919. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 -0.000000173 -0.000001030 2 9 0.000000221 0.000001459 -0.000000078 3 9 0.000000285 0.000001328 0.000001058 4 8 0.000000069 0.000000866 -0.000000806 5 1 0.000000137 0.000001276 -0.000000906 6 7 0.000000306 0.000002607 0.000000156 7 7 0.000000367 0.000001814 -0.000000534 8 7 0.000000236 0.000001654 -0.000000022 9 7 -0.000000089 -0.000000711 0.000000020 10 7 -0.000000492 -0.000003689 0.000000622 11 6 0.000000346 0.000002463 -0.000000405 12 6 0.000000281 0.000001973 0.000000329 13 6 0.000000153 0.000000943 -0.000000025 14 6 0.000000136 0.000000797 -0.000000205 15 6 0.000000096 0.000000860 0.000000114 16 6 0.000000162 0.000001070 -0.000000064 17 6 0.000000196 0.000001321 0.000000216 18 6 0.000000210 0.000001102 0.000000872 19 6 0.000000329 0.000001351 0.000001104 20 6 0.000000149 0.000000995 0.000000823 21 6 0.000000054 0.000000238 0.000000041 22 6 -0.000000064 -0.000000207 -0.000000281 23 6 -0.000000180 -0.000000821 -0.000001020 24 6 -0.000000186 -0.000001039 -0.000000416 25 6 -0.000000258 -0.000001621 -0.000000198 26 6 -0.000000320 -0.000002018 -0.000000606 27 6 -0.000000409 -0.000002607 -0.000000383 28 6 -0.000000369 -0.000002706 0.000000197 29 6 -0.000000282 -0.000002280 0.000000602 30 6 -0.000000242 -0.000001797 0.000000398 31 6 -0.000000483 -0.000003235 0.000000547 32 1 0.000000379 0.000002815 -0.000000713 33 1 0.000000297 0.000001873 0.000000795 34 1 0.000000111 0.000001020 -0.000000574 35 1 0.000000234 0.000001134 0.000001036 36 1 0.000000041 0.000000046 0.000000443 37 1 -0.000000244 -0.000001011 -0.000001370 38 1 -0.000000357 -0.000001930 -0.000001057 39 1 -0.000000473 -0.000002874 -0.000000670 40 1 -0.000000282 -0.000002401 0.000001110 41 1 -0.000000167 -0.000001458 0.000000714 42 1 0.000000139 0.000000821 0.000000459 43 1 0.000000102 0.000000754 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000040 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 60 DE= -1.91D-11 DEPred=-4.93D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00110 0.00252 0.00445 0.00781 Eigenvalues --- 0.01075 0.01492 0.01545 0.01706 0.01789 Eigenvalues --- 0.01812 0.01885 0.01981 0.02010 0.02075 Eigenvalues --- 0.02099 0.02145 0.02154 0.02174 0.02189 Eigenvalues --- 0.02193 0.02206 0.02221 0.02248 0.02363 Eigenvalues --- 0.02444 0.02505 0.02525 0.02575 0.02730 Eigenvalues --- 0.03252 0.03663 0.04356 0.05103 0.05771 Eigenvalues --- 0.05854 0.05990 0.06673 0.06725 0.07360 Eigenvalues --- 0.07591 0.08505 0.09013 0.09525 0.12152 Eigenvalues --- 0.12894 0.14444 0.15824 0.15894 0.15987 Eigenvalues --- 0.16000 0.16007 0.16012 0.16033 0.16108 Eigenvalues --- 0.16353 0.16940 0.18126 0.19714 0.21121 Eigenvalues --- 0.22010 0.22455 0.22820 0.22856 0.23700 Eigenvalues --- 0.23937 0.24152 0.24613 0.24738 0.24895 Eigenvalues --- 0.25075 0.26000 0.26616 0.27170 0.28082 Eigenvalues --- 0.28570 0.29866 0.30408 0.31523 0.32609 Eigenvalues --- 0.33241 0.33542 0.34310 0.34542 0.34952 Eigenvalues --- 0.35005 0.35170 0.35285 0.35355 0.35428 Eigenvalues --- 0.35460 0.35514 0.35576 0.35678 0.35921 Eigenvalues --- 0.36101 0.36143 0.37296 0.40424 0.42091 Eigenvalues --- 0.42527 0.43583 0.45780 0.45990 0.46603 Eigenvalues --- 0.46743 0.47531 0.48153 0.49131 0.50289 Eigenvalues --- 0.50888 0.51416 0.52000 0.52386 0.53747 Eigenvalues --- 0.55182 0.56181 0.56925 0.58943 0.62549 Eigenvalues --- 0.65370 0.67169 1.30036 Eigenvalue 1 is 4.71D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50024 0.49537 0.48015 0.47527 0.06229 D83 D90 D4 D99 D78 1 0.06168 0.05744 -0.05087 -0.04888 -0.04683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.29453519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.09774 -0.09774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00002 0.00002 2.94965 R22 2.77750 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00001 -0.00001 2.79968 R24 2.78136 -0.00000 0.00000 -0.00001 -0.00001 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00001 -0.00001 2.74580 R29 2.54368 0.00000 -0.00000 0.00001 0.00001 2.54369 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00001 0.00001 2.51849 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 -0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 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0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 0.00000 0.00000 2.09870 A76 3.14167 0.00000 -0.00000 0.00000 0.00000 3.14168 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0.00000 -0.00003 -0.00003 3.06661 D55 -2.48406 -0.00000 0.00000 -0.00004 -0.00004 -2.48410 D56 0.52024 -0.00000 0.00000 -0.00002 -0.00002 0.52022 D57 1.22965 -0.00000 0.00000 -0.00005 -0.00005 1.22960 D58 -2.04923 -0.00000 0.00000 -0.00004 -0.00004 -2.04927 D59 -0.20644 -0.00000 0.00000 -0.00002 -0.00002 -0.20645 D60 -2.55847 0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 -0.00001 -0.00001 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 0.00000 -0.00001 -0.00001 -0.20999 D65 -0.02280 -0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 0.00000 -0.00002 -0.00002 -2.83371 D68 0.50814 -0.00000 0.00000 -0.00003 -0.00003 0.50811 D69 0.50614 -0.00000 0.00000 -0.00001 -0.00001 0.50612 D70 -2.43522 -0.00000 0.00000 -0.00002 -0.00002 -2.43524 D71 -0.27040 0.00000 -0.00000 0.00002 0.00002 -0.27038 D72 2.65592 0.00000 -0.00000 0.00003 0.00003 2.65595 D73 2.74660 0.00000 -0.00000 0.00002 0.00002 2.74662 D74 -0.25213 -0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11291 -0.00000 0.00000 -0.00003 -0.00003 -0.11294 D76 3.01544 -0.00000 0.00000 -0.00003 -0.00003 3.01541 D77 1.20664 -0.00000 0.00000 -0.00002 -0.00002 1.20661 D78 -1.94819 0.00000 0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73019 -0.00000 0.00000 -0.00003 -0.00003 -2.73022 D80 0.39817 -0.00000 0.00000 -0.00003 -0.00003 0.39814 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D85 -3.05917 0.00000 -0.00000 -0.00001 -0.00001 -3.05917 D86 0.08374 0.00000 -0.00000 -0.00001 -0.00001 0.08374 D87 0.08867 0.00000 -0.00000 -0.00000 -0.00000 0.08867 D88 -3.05161 -0.00000 -0.00000 -0.00000 -0.00000 -3.05161 D89 -3.13539 -0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01190 -0.00000 -0.00000 0.00000 0.00000 0.01190 D91 0.00489 0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000044 0.000004 NO Predicted change in Energy=-2.541124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646322 5.301164 7.296634 2 9 0 -1.111839 7.921352 3.842624 3 9 0 3.888661 9.620279 3.883490 4 8 0 3.115089 5.624581 4.903711 5 1 0 3.257152 5.387636 3.965606 6 7 0 5.256325 7.457139 0.950236 7 7 0 4.349540 6.053182 2.457978 8 7 0 4.951252 7.088519 3.082113 9 7 0 2.054176 7.542691 8.479318 10 7 0 -0.390694 9.413265 15.446718 11 6 0 4.555739 6.320185 1.180947 12 6 0 5.483402 7.914759 2.169801 13 6 0 4.939470 7.173656 4.534511 14 6 0 3.539700 6.927063 5.063246 15 6 0 2.419453 8.005465 4.927337 16 6 0 1.063558 7.509353 4.595157 17 6 0 0.117148 8.360155 4.154915 18 6 0 0.345654 9.791480 4.256598 19 6 0 1.633294 10.180021 4.202749 20 6 0 2.658810 9.344515 4.365252 21 6 0 3.075363 7.577890 6.296567 22 6 0 2.296014 6.917898 7.364743 23 6 0 1.008634 5.522746 8.872134 24 6 0 1.323597 6.765068 9.351151 25 6 0 0.953264 7.318338 10.667599 26 6 0 0.296657 6.535760 11.626982 27 6 0 -0.052227 7.069683 12.857097 28 6 0 0.257876 8.404609 13.144299 29 6 0 0.916876 9.196081 12.197445 30 6 0 1.260090 8.651435 10.969060 31 6 0 -0.101415 8.963276 14.419653 32 1 0 4.187736 5.672906 0.398155 33 1 0 6.011112 8.818625 2.437662 34 1 0 0.834439 6.458552 4.722420 35 1 0 -0.485775 10.427448 4.555408 36 1 0 3.702590 8.371889 6.689585 37 1 0 0.444463 4.734118 9.347986 38 1 0 0.058002 5.498513 11.418990 39 1 0 -0.559874 6.460601 13.596363 40 1 0 1.154762 10.228749 12.426692 41 1 0 1.769938 9.254979 10.227786 42 1 0 5.325952 8.148628 4.820332 43 1 0 5.584712 6.391750 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944106 5.281385 0.000000 4 O 2.826297 4.926255 4.195816 0.000000 5 H 3.701081 5.052022 4.280283 0.977940 0.000000 6 N 7.612957 7.009630 3.892770 4.855216 4.167972 7 N 5.593345 5.935820 3.868938 2.772937 1.977170 8 N 5.646183 6.167095 2.860265 2.972008 2.558034 9 N 2.567008 5.627252 5.366875 4.194001 5.144416 10 N 9.353218 11.721811 12.331423 11.738809 12.701512 11 C 6.848703 6.462948 4.317331 4.051951 3.210965 12 C 6.916537 6.804086 2.896330 4.281132 3.816734 13 C 4.688323 6.136457 2.741167 2.421634 2.518673 14 C 3.349097 4.910738 2.960915 1.379204 1.911670 15 C 3.677573 3.695092 2.419879 2.480540 2.911992 16 C 3.537470 2.338461 3.597734 2.802918 3.116067 17 C 4.643943 1.341820 3.985712 4.126950 4.327972 18 C 5.576424 2.406874 3.566709 5.044955 5.287281 19 C 5.777157 3.573098 2.345617 4.841394 5.065581 20 C 5.095765 4.064029 1.349324 3.786296 4.021769 21 C 2.868060 4.865436 3.264315 2.399384 3.203692 22 C 1.743722 5.002571 4.685992 2.898315 3.849627 23 C 1.714043 5.962020 7.069010 4.493984 5.398898 24 C 2.543266 6.132880 6.680352 4.928475 5.885580 25 C 3.989076 7.156016 7.742068 6.384724 7.345218 26 C 4.700823 8.031187 9.076256 7.346848 8.293335 27 C 6.077128 9.116405 10.127278 8.681967 9.635346 28 C 6.764196 9.414394 10.021130 9.154207 10.116630 29 C 6.302414 8.691585 8.839304 8.413460 9.367194 30 C 4.986000 7.546201 7.619275 7.027896 7.980539 31 C 8.197747 10.676147 11.285526 10.585175 11.547826 32 H 7.361114 6.708605 5.274350 4.631733 3.697847 33 H 7.418459 7.315425 2.690328 4.966917 4.657316 34 H 2.936882 2.588788 4.475332 2.435106 2.754845 35 H 6.191846 2.679652 4.498743 6.012908 6.305322 36 H 3.745143 5.611319 3.076893 3.328994 4.065003 37 H 2.444187 6.549012 8.099246 5.260869 6.108054 38 H 4.422163 8.039901 9.404609 7.197953 8.111707 39 H 6.774819 9.877950 11.140598 9.474517 10.415010 40 H 7.130233 9.173210 8.990592 9.035291 9.972282 41 H 4.923372 7.131164 6.698696 6.582932 7.508865 42 H 5.270654 6.515575 2.260362 3.356439 3.554373 43 H 4.715446 6.956752 3.797968 2.586351 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182185 6.613915 6.142405 0.000000 10 N 15.680027 14.229102 13.668368 7.617158 0.000000 11 C 1.355253 1.320839 2.088348 7.811437 15.412545 12 C 1.322240 2.198673 1.340959 7.190829 14.595446 13 C 3.609402 2.432174 1.454938 4.901287 12.349201 14 C 4.488277 2.864774 2.437916 3.775623 11.377421 15 C 4.915875 3.692476 3.264299 3.600577 10.978898 16 C 5.555850 4.181584 4.192919 4.008634 11.112880 17 C 6.123442 5.110270 5.112390 4.808408 11.352170 18 C 6.363635 5.765502 5.467810 5.080105 11.220698 19 C 5.578465 5.239563 4.671408 5.041993 11.450383 20 C 4.687388 4.162828 3.462839 4.531853 11.493611 21 C 5.775330 4.322387 3.753819 2.410075 9.955270 22 C 7.085204 5.388975 5.041857 1.300434 8.874885 23 C 9.194629 7.251510 7.177758 2.308168 7.766558 24 C 9.301649 7.561676 7.250195 1.377874 6.863504 25 C 10.628392 8.974028 8.577663 2.459860 5.388407 26 C 11.808477 10.036402 9.746054 3.743070 4.831446 27 C 13.042399 11.338011 10.981141 4.881149 3.508999 28 C 13.212772 11.681968 11.180673 5.072637 2.595990 29 C 12.180084 10.794360 10.188586 4.225118 3.509228 30 C 10.852329 9.419879 8.847107 2.838785 4.832691 31 C 14.573915 13.090505 12.553245 6.477053 1.158031 32 H 2.151782 2.100872 3.128986 8.564659 16.168227 33 H 2.153087 3.226285 2.128823 7.333959 14.511108 34 H 5.897425 4.200948 4.476117 4.096022 11.191150 35 H 7.402142 6.849357 6.548306 5.492745 10.938841 36 H 6.015894 4.868413 4.027412 2.570599 9.722490 37 H 10.054405 8.028808 8.069418 3.351692 7.732169 38 H 11.851312 9.951115 9.796710 4.099396 5.634643 39 H 13.955134 12.179160 11.887650 5.847078 3.488648 40 H 12.498547 11.270192 10.563879 4.858561 3.489127 41 H 10.072738 8.790664 8.116339 2.463709 5.650720 42 H 3.932003 3.305298 2.070178 4.945690 12.132577 43 H 4.146399 2.796485 2.086429 5.127201 12.455650 11 12 13 14 15 11 C 0.000000 12 C 2.093097 0.000000 13 C 3.481674 2.537114 0.000000 14 C 4.058679 3.622919 1.516485 0.000000 15 C 4.630261 4.123107 2.682668 1.560890 0.000000 16 C 5.026557 5.057839 3.890896 2.586397 1.481527 17 C 5.719008 5.738967 4.980630 3.820037 2.454191 18 C 6.263731 5.854336 5.294656 4.365490 2.817869 19 C 5.707039 4.907914 4.480971 3.867373 2.423173 20 C 4.783796 3.852600 3.153203 2.665941 1.471831 21 C 5.472011 4.789816 2.596757 1.469785 1.577286 22 C 6.610821 6.175808 3.881171 2.616052 2.671889 23 C 8.507186 8.406339 6.082100 4.783934 4.869879 24 C 8.797550 8.378398 6.036680 4.829439 4.723305 25 C 10.196602 9.648338 7.316115 6.184781 5.964265 26 C 11.282991 10.873924 8.500927 7.331649 7.179940 27 C 12.574878 12.065473 9.705323 8.582913 8.358588 28 C 12.881701 12.164937 9.877298 8.846295 8.505892 29 C 11.953046 11.092727 8.887746 7.932493 7.518629 30 C 10.587878 9.788054 7.558114 6.561152 6.185775 31 C 14.280698 13.503645 11.239631 10.244327 9.867940 32 H 1.080352 3.137418 4.463944 4.874006 5.392694 33 H 3.152720 1.080370 2.872475 4.071802 4.445191 34 H 5.138993 5.499933 4.171087 2.766605 2.224231 35 H 7.326217 6.901869 6.326206 5.358642 3.800616 36 H 5.939902 4.879417 2.758619 2.181521 2.210481 37 H 9.280017 9.329187 7.023245 5.722630 5.843324 38 H 11.212596 10.991848 8.604121 7.386370 7.348661 39 H 13.428766 13.007770 10.623954 9.478301 9.295967 40 H 12.381853 11.370817 9.270606 8.414832 7.923557 41 H 9.910550 8.973134 6.840411 5.934959 5.484334 42 H 4.145064 2.665483 1.087029 2.177596 2.911989 43 H 3.901805 3.166340 1.093322 2.117278 3.552917 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453013 0.000000 19 C 2.758813 2.369156 1.346060 0.000000 20 C 2.442439 2.733726 2.358447 1.332727 0.000000 21 C 2.635689 3.734923 4.063590 3.637956 2.650370 22 C 3.088588 4.138909 4.660682 4.591171 3.875183 23 C 4.716159 5.576539 6.321773 6.624467 6.135224 24 C 4.820898 5.567827 6.005832 6.185778 5.770228 25 C 6.076446 6.648272 6.898301 7.102531 6.836216 26 C 7.140209 7.693662 8.057585 8.377736 8.136436 27 C 8.348529 8.798976 9.029678 9.349488 9.199783 28 C 8.633565 8.990596 8.995686 9.219283 9.149840 29 C 7.788540 8.125308 7.983599 8.086814 8.024937 30 C 6.478396 6.915471 6.869719 6.946857 6.785798 31 C 9.999589 10.284764 10.206541 10.434309 10.433368 32 H 5.545075 6.156642 6.827286 6.427612 5.617490 33 H 5.554032 6.156132 6.029294 4.912659 3.902575 34 H 1.082993 2.110133 3.400634 3.841557 3.432883 35 H 3.304133 2.190345 1.088585 2.162416 3.331264 36 H 3.477800 4.390910 4.382201 3.706168 2.727270 37 H 5.538465 6.342182 7.176971 7.585818 7.140499 38 H 7.184659 7.807643 8.355369 8.744838 8.444593 39 H 9.206363 9.654409 9.957206 10.338474 10.192659 40 H 8.290740 8.543453 8.221697 8.237997 8.248081 41 H 5.939082 6.357059 6.162103 6.097167 5.930212 42 H 4.315945 5.255394 5.274478 4.259541 2.958190 43 H 4.670282 5.864423 6.283179 5.523955 4.196977 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889540 2.424050 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865859 3.587783 2.539864 1.475226 0.000000 26 C 6.100865 4.723361 3.020314 2.507308 1.401420 27 C 7.285646 5.975218 4.404359 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955755 3.765188 2.422328 30 C 5.126392 4.131511 3.774788 2.485969 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230376 32 H 6.297429 7.325434 9.051937 9.463205 10.891774 33 H 5.004917 6.456845 8.791474 8.601524 9.775712 34 H 2.958479 3.054353 4.257487 4.664587 6.008202 35 H 4.881938 5.286555 6.702498 6.299683 7.006873 36 H 1.085501 2.132694 4.487597 3.914768 4.949076 37 H 4.931513 3.482870 1.080120 2.213062 2.945921 38 H 6.298213 4.843580 2.718597 2.735298 2.162833 39 H 8.231056 6.870102 5.065386 4.654244 3.406312 40 H 6.949402 6.155284 5.899381 4.635143 3.406685 41 H 4.468920 3.733058 4.043135 2.677194 2.147316 42 H 2.751393 4.143579 6.477004 6.201725 7.348490 43 H 3.087611 4.117355 6.093136 6.141653 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915183 13.234558 13.615073 12.741057 11.366036 33 H 11.059388 12.181441 12.161546 11.015764 9.766519 34 H 6.925903 8.205646 8.663002 7.960958 6.634035 35 H 8.109537 8.965522 8.855165 7.866665 6.880203 36 H 6.272928 7.337070 7.316451 6.227039 4.935368 37 H 2.908880 4.244458 5.283873 5.315233 4.317233 38 H 1.084481 2.132810 3.385562 3.875005 3.404169 39 H 2.148896 1.084066 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150281 41 H 3.394474 3.874155 3.393451 2.147263 1.083373 42 H 8.615429 9.730289 9.748812 8.657881 7.388565 43 H 8.523333 9.739230 9.983614 9.070071 7.753096 31 32 33 34 35 31 C 0.000000 32 H 15.027500 0.000000 33 H 13.451840 4.168913 0.000000 34 H 10.059114 5.528211 6.130906 0.000000 35 H 9.979722 7.856853 7.020164 4.186047 0.000000 36 H 8.635632 6.863088 4.858775 3.969495 5.130540 37 H 6.626127 9.746430 9.768487 4.951930 7.499877 38 H 4.586281 11.770469 11.275057 6.809448 8.467518 39 H 2.674205 14.048237 13.162626 8.982815 9.873208 40 H 2.674191 13.215156 11.196129 8.583286 8.042882 41 H 4.599869 10.737721 8.880540 6.245336 6.216012 42 H 11.057437 5.194265 2.568162 4.799962 6.248150 43 H 11.346091 4.809628 3.514684 4.755906 7.299906 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626204 2.241140 0.000000 39 H 8.338177 4.694480 2.459336 0.000000 40 H 6.546278 6.338290 4.959181 4.301982 0.000000 41 H 4.127210 4.792610 4.296595 4.958213 2.482308 42 H 2.485811 7.482477 8.849672 10.700986 8.920899 43 H 3.242003 6.968892 8.559706 10.612491 9.504655 41 42 43 41 H 0.000000 42 H 6.565806 0.000000 43 H 7.118253 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277737 0.0637777 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3958043010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000027 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3124 2936. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1762 1266. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000193 0.000000133 -0.000000762 2 9 0.000000025 0.000001302 -0.000000248 3 9 0.000000098 0.000001061 0.000001216 4 8 -0.000000148 0.000000346 -0.000001591 5 1 -0.000000096 0.000001243 -0.000000754 6 7 0.000000075 0.000002086 0.000000576 7 7 0.000000230 0.000001992 -0.000000737 8 7 -0.000000017 0.000001869 -0.000000343 9 7 0.000000116 -0.000000856 -0.000000351 10 7 -0.000000602 -0.000003870 0.000000525 11 6 -0.000000221 0.000001589 -0.000000977 12 6 0.000001084 0.000002740 0.000001524 13 6 0.000000175 0.000000913 0.000000392 14 6 0.000000458 0.000002707 -0.000000379 15 6 -0.000000105 -0.000000861 0.000000782 16 6 0.000000168 0.000001269 -0.000000150 17 6 0.000000426 0.000001372 0.000000132 18 6 0.000000374 0.000001784 0.000001215 19 6 -0.000000173 -0.000000518 0.000001125 20 6 0.000001018 0.000002738 -0.000000072 21 6 -0.000000059 0.000000433 0.000000404 22 6 0.000000113 0.000000146 -0.000000750 23 6 -0.000000439 -0.000000883 -0.000000576 24 6 -0.000000508 -0.000001371 -0.000000430 25 6 -0.000000286 -0.000001709 -0.000000121 26 6 -0.000000383 -0.000002080 -0.000000457 27 6 -0.000000375 -0.000002645 -0.000000491 28 6 -0.000000471 -0.000002905 0.000000083 29 6 -0.000000273 -0.000002213 0.000000656 30 6 -0.000000229 -0.000001645 0.000000460 31 6 -0.000000203 -0.000002907 0.000000545 32 1 0.000000343 0.000002796 -0.000000816 33 1 0.000000360 0.000001922 0.000000742 34 1 0.000000146 0.000000877 -0.000000555 35 1 0.000000366 0.000001243 0.000001208 36 1 0.000000124 0.000000010 0.000000259 37 1 -0.000000328 -0.000001132 -0.000001369 38 1 -0.000000377 -0.000001976 -0.000001050 39 1 -0.000000485 -0.000002956 -0.000000708 40 1 -0.000000261 -0.000002366 0.000001039 41 1 -0.000000180 -0.000001359 0.000000785 42 1 0.000000263 0.000000841 0.000000408 43 1 0.000000066 0.000000840 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000246 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 38 51 61 DE= 1.07D-10 DEPred=-2.54D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00011 0.00105 0.00298 0.00335 0.00829 Eigenvalues --- 0.01290 0.01488 0.01541 0.01737 0.01766 Eigenvalues --- 0.01806 0.01873 0.01973 0.02000 0.02074 Eigenvalues --- 0.02098 0.02145 0.02152 0.02167 0.02186 Eigenvalues --- 0.02193 0.02206 0.02218 0.02247 0.02378 Eigenvalues --- 0.02473 0.02505 0.02524 0.02563 0.02715 Eigenvalues --- 0.03235 0.03667 0.04276 0.05090 0.05781 Eigenvalues --- 0.05856 0.05965 0.06674 0.06732 0.07366 Eigenvalues --- 0.08000 0.08527 0.09154 0.10329 0.12675 Eigenvalues --- 0.12802 0.13553 0.15740 0.15833 0.15961 Eigenvalues --- 0.15988 0.16000 0.16007 0.16027 0.16117 Eigenvalues --- 0.16369 0.16960 0.18099 0.19462 0.21049 Eigenvalues --- 0.21916 0.22250 0.22723 0.22828 0.23567 Eigenvalues --- 0.23904 0.24136 0.24592 0.24722 0.24807 Eigenvalues --- 0.25062 0.25985 0.26599 0.27130 0.27991 Eigenvalues --- 0.29618 0.29940 0.30616 0.31631 0.32459 Eigenvalues --- 0.33279 0.34047 0.34208 0.34538 0.34951 Eigenvalues --- 0.35002 0.35143 0.35276 0.35353 0.35429 Eigenvalues --- 0.35459 0.35510 0.35578 0.35676 0.35924 Eigenvalues --- 0.36110 0.36138 0.37599 0.40240 0.41851 Eigenvalues --- 0.42475 0.42601 0.45776 0.45825 0.46333 Eigenvalues --- 0.46552 0.47792 0.48154 0.48980 0.49623 Eigenvalues --- 0.50441 0.51277 0.52012 0.52326 0.53541 Eigenvalues --- 0.55172 0.55537 0.56913 0.58923 0.62291 Eigenvalues --- 0.64982 0.67644 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.00602256D-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: 0.08644 0.91356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74943 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 -0.00001 -0.00000 -0.00002 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00001 -0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00001 0.00000 0.00001 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54369 -0.00000 -0.00001 0.00000 -0.00001 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51849 -0.00000 -0.00001 -0.00000 -0.00001 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91217 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 -0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 -0.00000 -0.00000 1.97948 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2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 0.00000 -0.00000 0.00000 0.00000 3.13767 D3 -0.00908 -0.00000 -0.00000 -0.00000 -0.00000 -0.00908 D4 3.13156 -0.00000 -0.00000 -0.00000 -0.00000 3.13156 D5 -0.89799 -0.00000 -0.00002 0.00001 -0.00001 -0.89800 D6 1.64448 -0.00000 -0.00002 0.00001 -0.00000 1.64447 D7 2.86403 -0.00000 -0.00001 0.00001 -0.00000 2.86403 D8 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00552 -0.00000 -0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13132 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 -0.00000 0.00001 -0.00000 0.00000 3.13373 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00284 D17 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D18 -3.13700 0.00000 -0.00001 0.00000 -0.00000 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3.06664 D55 -2.48410 0.00000 0.00004 -0.00000 0.00003 -2.48407 D56 0.52022 0.00000 0.00002 -0.00000 0.00002 0.52024 D57 1.22960 0.00000 0.00005 0.00000 0.00005 1.22965 D58 -2.04927 0.00000 0.00003 0.00000 0.00003 -2.04923 D59 -0.20645 0.00000 0.00002 0.00000 0.00002 -0.20644 D60 -2.55848 -0.00000 0.00001 0.00000 0.00001 -2.55847 D61 2.32195 0.00000 0.00001 -0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00001 -0.00000 0.00001 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83371 0.00000 0.00002 0.00000 0.00002 -2.83370 D68 0.50811 0.00000 0.00003 -0.00000 0.00003 0.50813 D69 0.50612 0.00000 0.00001 -0.00000 0.00001 0.50614 D70 -2.43524 0.00000 0.00002 -0.00000 0.00002 -2.43522 D71 -0.27038 -0.00000 -0.00002 0.00000 -0.00002 -0.27040 D72 2.65595 -0.00000 -0.00003 0.00000 -0.00002 2.65592 D73 2.74662 0.00000 -0.00002 0.00000 -0.00002 2.74661 D74 -0.25212 0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00003 -0.00002 0.00001 -0.11293 D76 3.01541 0.00000 0.00003 -0.00001 0.00001 3.01543 D77 1.20661 -0.00000 0.00002 -0.00002 0.00000 1.20662 D78 -1.94821 -0.00000 0.00002 -0.00001 0.00000 -1.94821 D79 -2.73022 0.00000 0.00003 -0.00002 0.00001 -2.73021 D80 0.39814 0.00000 0.00002 -0.00001 0.00001 0.39815 D81 0.00819 -0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 0.00000 0.00000 0.00000 -3.13235 D84 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D85 -3.05917 0.00000 0.00001 0.00001 0.00001 -3.05916 D86 0.08374 0.00000 0.00001 0.00001 0.00001 0.08375 D87 0.08867 0.00000 0.00000 0.00001 0.00001 0.08868 D88 -3.05161 0.00000 0.00000 0.00001 0.00001 -3.05160 D89 -3.13539 0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01190 0.00000 -0.00000 0.00000 0.00000 0.01190 D91 0.00489 -0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.584264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646344 5.301162 7.296632 2 9 0 -1.111858 7.921383 3.842694 3 9 0 3.888646 9.620272 3.883429 4 8 0 3.115091 5.624586 4.903702 5 1 0 3.257146 5.387644 3.965594 6 7 0 5.256340 7.457106 0.950225 7 7 0 4.349539 6.053171 2.457975 8 7 0 4.951257 7.088509 3.082104 9 7 0 2.054181 7.542693 8.479312 10 7 0 -0.390727 9.413264 15.446700 11 6 0 4.555744 6.320160 1.180943 12 6 0 5.483419 7.914736 2.169787 13 6 0 4.939474 7.173660 4.534501 14 6 0 3.539704 6.927070 5.063235 15 6 0 2.419461 8.005466 4.927334 16 6 0 1.063555 7.509362 4.595170 17 6 0 0.117136 8.360175 4.154968 18 6 0 0.345652 9.791500 4.256677 19 6 0 1.633292 10.180021 4.202789 20 6 0 2.658815 9.344519 4.365247 21 6 0 3.075373 7.577894 6.296564 22 6 0 2.296026 6.917900 7.364739 23 6 0 1.008648 5.522743 8.872129 24 6 0 1.323602 6.765067 9.351144 25 6 0 0.953262 7.318339 10.667589 26 6 0 0.296669 6.535755 11.626977 27 6 0 -0.052223 7.069678 12.857090 28 6 0 0.257859 8.404610 13.144285 29 6 0 0.916845 9.196088 12.197427 30 6 0 1.260067 8.651442 10.969044 31 6 0 -0.101440 8.963277 14.419637 32 1 0 4.187739 5.672877 0.398154 33 1 0 6.011135 8.818600 2.437641 34 1 0 0.834440 6.458558 4.722415 35 1 0 -0.485757 10.427467 4.555541 36 1 0 3.702603 8.371892 6.689580 37 1 0 0.444478 4.734114 9.347981 38 1 0 0.058031 5.498502 11.418991 39 1 0 -0.559859 6.460590 13.596359 40 1 0 1.154715 10.228761 12.426668 41 1 0 1.769905 9.254991 10.227768 42 1 0 5.325953 8.148636 4.820312 43 1 0 5.584717 6.391760 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826294 4.926267 4.195814 0.000000 5 H 3.701078 5.052043 4.280267 0.977940 0.000000 6 N 7.612953 7.009699 3.892757 4.855209 4.167961 7 N 5.593334 5.935867 3.868922 2.772927 1.977160 8 N 5.646177 6.167134 2.860261 2.972002 2.558028 9 N 2.567007 5.627204 5.366911 4.194002 5.144416 10 N 9.353216 11.721719 12.331469 11.738810 12.701512 11 C 6.848695 6.463013 4.317313 4.051943 3.210954 12 C 6.916535 6.804142 2.896330 4.281128 3.816728 13 C 4.688318 6.136473 2.741176 2.421634 2.518677 14 C 3.349097 4.910744 2.960919 1.379207 1.911672 15 C 3.677573 3.695095 2.419885 2.480534 2.911984 16 C 3.537470 2.338462 3.597728 2.802922 3.116070 17 C 4.643930 1.341820 3.985707 4.126958 4.327986 18 C 5.576402 2.406877 3.566712 5.044958 5.287294 19 C 5.777137 3.573089 2.345619 4.841384 5.065574 20 C 5.095769 4.064032 1.349323 3.786294 4.021764 21 C 2.868061 4.865425 3.264344 2.399386 3.203694 22 C 1.743723 5.002545 4.686019 2.898316 3.849626 23 C 1.714043 5.961982 7.069035 4.493984 5.398896 24 C 2.543266 6.132826 6.680385 4.928476 5.885579 25 C 3.989075 7.155947 7.742106 6.384724 7.345217 26 C 4.700822 8.031125 9.076292 7.346847 8.293333 27 C 6.077126 9.116334 10.127318 8.681967 9.635344 28 C 6.764194 9.414310 10.021173 9.154208 10.116629 29 C 6.302413 8.691494 8.839349 8.413462 9.367194 30 C 4.986000 7.546116 7.619317 7.027898 7.980540 31 C 8.197745 10.676057 11.285570 10.585176 11.547825 32 H 7.361105 6.708678 5.274327 4.631724 3.697836 33 H 7.418462 7.315477 2.690343 4.966916 4.657312 34 H 2.936895 2.588791 4.475322 2.435107 2.754840 35 H 6.191805 2.679667 4.498744 6.012902 6.305330 36 H 3.745143 5.611305 3.076938 3.328997 4.065005 37 H 2.444188 6.548973 8.099269 5.260868 6.108051 38 H 4.422162 8.039854 9.404642 7.197952 8.111705 39 H 6.774818 9.877884 11.140637 9.474516 10.415007 40 H 7.130232 9.173111 8.990638 9.035294 9.972282 41 H 4.923371 7.131075 6.698741 6.582936 7.508867 42 H 5.270655 6.515581 2.260379 3.356441 3.554376 43 H 4.715434 6.956768 3.797979 2.586354 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613913 6.142409 0.000000 10 N 15.680042 14.229101 13.668377 7.617159 0.000000 11 C 1.355253 1.320839 2.088350 7.811440 15.412550 12 C 1.322241 2.198673 1.340959 7.190841 14.595465 13 C 3.609401 2.432176 1.454939 4.901289 12.349209 14 C 4.488277 2.864771 2.437915 3.775626 11.377425 15 C 4.915890 3.692477 3.264304 3.600574 10.978894 16 C 5.555879 4.181600 4.192936 4.008617 11.112853 17 C 6.123506 5.110311 5.112426 4.808364 11.352098 18 C 6.363715 5.765547 5.467850 5.080044 11.220603 19 C 5.578522 5.239586 4.671432 5.041954 11.450333 20 C 4.687413 4.162837 3.462850 4.531853 11.493609 21 C 5.775339 4.322388 3.753824 2.410075 9.955272 22 C 7.085209 5.388970 5.041857 1.300434 8.874885 23 C 9.194629 7.251501 7.177756 2.308168 7.766556 24 C 9.301654 7.561670 7.250197 1.377874 6.863504 25 C 10.628401 8.974024 8.577667 2.459861 5.388406 26 C 11.808482 10.036395 9.746055 3.743069 4.831445 27 C 13.042406 11.338006 10.981144 4.881149 3.508998 28 C 13.212784 11.681966 11.180680 5.072637 2.595990 29 C 12.180099 10.794361 10.188596 4.225118 3.509229 30 C 10.852344 9.419880 8.847116 2.838786 4.832691 31 C 14.573929 13.090503 12.553253 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168228 33 H 2.153087 3.226285 2.128824 7.333977 14.511137 34 H 5.897433 4.200946 4.476120 4.096021 11.191140 35 H 7.402232 6.849405 6.548343 5.492648 10.938692 36 H 6.015906 4.868416 4.027418 2.570604 9.722498 37 H 10.054402 8.028797 8.069414 3.351693 7.732166 38 H 11.851312 9.951105 9.796707 4.099395 5.634642 39 H 13.955139 12.179153 11.887651 5.847078 3.488646 40 H 12.498566 11.270195 10.563892 4.858562 3.489129 41 H 10.072756 8.790668 8.116351 2.463711 5.650720 42 H 3.932000 3.305298 2.070177 4.945700 12.132595 43 H 4.146396 2.796491 2.086429 5.127197 12.455652 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537113 0.000000 14 C 4.058679 3.622921 1.516484 0.000000 15 C 4.630271 4.123123 2.682664 1.560881 0.000000 16 C 5.026582 5.057866 3.890902 2.586399 1.481530 17 C 5.719067 5.739020 4.980643 3.820040 2.454193 18 C 6.263802 5.854400 5.294664 4.365485 2.817868 19 C 5.707083 4.907962 4.480968 3.867359 2.423163 20 C 4.783814 3.852625 3.153202 2.665936 1.471834 21 C 5.472017 4.789826 2.596756 1.469787 1.577285 22 C 6.610821 6.175814 3.881169 2.616054 2.671887 23 C 8.507180 8.406343 6.082100 4.783936 4.869878 24 C 8.797549 8.378407 6.036682 4.829442 4.723302 25 C 10.196602 9.648350 7.316119 6.184784 5.964261 26 C 11.282989 10.873933 8.500928 7.331651 7.179938 27 C 12.574877 12.065484 9.705325 8.582916 8.358585 28 C 12.881704 12.164952 9.877304 8.846298 8.505888 29 C 11.953053 11.092746 8.887755 7.932497 7.518622 30 C 10.587884 9.788072 7.558123 6.561156 6.185769 31 C 14.280702 13.503663 11.239638 10.244331 9.867935 32 H 1.080353 3.137420 4.463947 4.874006 5.392703 33 H 3.152722 1.080370 2.872474 4.071807 4.445209 34 H 5.138997 5.499943 4.171090 2.766607 2.224232 35 H 7.326297 6.901935 6.326202 5.358626 3.800607 36 H 5.939910 4.879429 2.758618 2.181523 2.210482 37 H 9.280009 9.329188 7.023244 5.722632 5.843322 38 H 11.212590 10.991851 8.604118 7.386371 7.348661 39 H 13.428763 13.007778 10.623954 9.478302 9.295966 40 H 12.381862 11.370840 9.270618 8.414837 7.923550 41 H 9.910559 8.973156 6.840424 5.934964 5.484326 42 H 4.145064 2.665481 1.087030 2.177596 2.911984 43 H 3.901808 3.166335 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734911 4.063565 3.637933 2.650371 22 C 3.088580 4.138882 4.660642 4.591142 3.875184 23 C 4.716148 5.576506 6.321728 6.624436 6.135227 24 C 4.820881 5.567779 6.005770 6.185740 5.770228 25 C 6.076425 6.648215 6.898225 7.102486 6.836215 26 C 7.140192 7.693611 8.057518 8.377697 8.136437 27 C 8.348509 8.798919 9.029602 9.349445 9.199784 28 C 8.633539 8.990528 8.995596 9.219233 9.149838 29 C 7.788510 8.125234 7.983501 8.086758 8.024932 30 C 6.478367 6.915400 6.869625 6.946802 6.785793 31 C 9.999562 10.284694 10.206448 10.434258 10.433365 32 H 5.545100 6.156706 6.827363 6.427658 5.617508 33 H 5.554060 6.156183 6.029355 4.912711 3.902603 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390895 4.382170 3.706144 2.727273 37 H 5.538454 6.342149 7.176928 7.585788 7.140501 38 H 7.184648 7.807604 8.355315 8.744806 8.444597 39 H 9.206346 9.654356 9.957136 10.338435 10.192661 40 H 8.290707 8.543372 8.221590 8.237937 8.248073 41 H 5.939050 6.356983 6.162001 6.097107 5.930204 42 H 4.315947 5.255398 5.274474 4.259531 2.958183 43 H 4.670287 5.864434 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723361 3.020313 2.507308 1.401420 27 C 7.285646 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306155 5.207702 4.267532 2.792417 29 C 6.488296 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230376 32 H 6.297435 7.325433 9.051929 9.463202 10.891772 33 H 5.004931 6.456856 8.791484 8.601540 9.775731 34 H 2.958486 3.054359 4.257490 4.664585 6.008198 35 H 4.881893 5.286490 6.702425 6.299584 7.006753 36 H 1.085501 2.132695 4.487601 3.914773 4.949082 37 H 4.931515 3.482872 1.080120 2.213062 2.945920 38 H 6.298213 4.843580 2.718596 2.735297 2.162833 39 H 8.231056 6.870102 5.065384 4.654244 3.406311 40 H 6.949403 6.155284 5.899380 4.635143 3.406685 41 H 4.468922 3.733059 4.043135 2.677195 2.147317 42 H 2.751396 4.143583 6.477010 6.201735 7.348502 43 H 3.087604 4.117347 6.093129 6.141649 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915177 13.234554 13.615072 12.741060 11.366038 33 H 11.059404 12.181460 12.161571 11.015794 9.766547 34 H 6.925903 8.205642 8.662994 7.960946 6.634023 35 H 8.109428 8.965401 8.855024 7.866512 6.880057 36 H 6.272932 7.337074 7.316458 6.227048 4.935377 37 H 2.908880 4.244457 5.283871 5.315232 4.317232 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147263 1.083373 42 H 8.615439 9.730300 9.748827 8.657899 7.388582 43 H 8.523326 9.739225 9.983614 9.070075 7.753100 31 32 33 34 35 31 C 0.000000 32 H 15.027500 0.000000 33 H 13.451867 4.168915 0.000000 34 H 10.059105 5.528214 6.130919 0.000000 35 H 9.979576 7.856944 7.020226 4.186049 0.000000 36 H 8.635639 6.863095 4.858792 3.969502 5.130484 37 H 6.626126 9.746419 9.768495 4.951933 7.499806 38 H 4.586281 11.770460 11.275068 6.809452 8.467428 39 H 2.674206 14.048231 13.162643 8.982814 9.873094 40 H 2.674191 13.215161 11.196162 8.583270 8.042716 41 H 4.599869 10.737726 8.880572 6.245321 6.215856 42 H 11.057453 5.194266 2.568160 4.799963 6.248132 43 H 11.346091 4.809633 3.514676 4.755910 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626206 2.241141 0.000000 39 H 8.338180 4.694479 2.459336 0.000000 40 H 6.546287 6.338289 4.959182 4.301982 0.000000 41 H 4.127222 4.792610 4.296595 4.958213 2.482308 42 H 2.485814 7.482483 8.849677 10.700995 8.920920 43 H 3.241992 6.968886 8.559695 10.612483 9.504663 41 42 43 41 H 0.000000 42 H 6.565827 0.000000 43 H 7.118262 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277745 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962469494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2798 1247. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000004 -0.000000088 -0.000001048 2 9 0.000000067 0.000001366 -0.000000110 3 9 0.000000209 0.000001219 0.000001054 4 8 0.000000069 0.000000865 -0.000000922 5 1 0.000000108 0.000001319 -0.000000704 6 7 0.000000438 0.000002534 -0.000000054 7 7 0.000000208 0.000001973 -0.000000479 8 7 0.000000174 0.000001530 -0.000000324 9 7 -0.000000013 -0.000000624 0.000000008 10 7 -0.000000527 -0.000003689 0.000000697 11 6 0.000000310 0.000002421 -0.000000371 12 6 0.000000312 0.000002092 0.000000676 13 6 0.000000188 0.000001071 0.000000071 14 6 0.000000196 0.000000383 -0.000000161 15 6 -0.000000034 0.000001222 0.000000317 16 6 0.000000223 0.000001041 -0.000000094 17 6 0.000000431 0.000001430 0.000000262 18 6 -0.000000020 0.000001003 0.000000938 19 6 0.000000379 0.000001494 0.000001028 20 6 0.000000356 0.000000836 0.000000710 21 6 -0.000000009 0.000000200 -0.000000029 22 6 -0.000000110 -0.000000279 -0.000000370 23 6 -0.000000244 -0.000000877 -0.000000896 24 6 -0.000000221 -0.000001079 -0.000000490 25 6 -0.000000261 -0.000001585 -0.000000160 26 6 -0.000000366 -0.000002119 -0.000000620 27 6 -0.000000453 -0.000002564 -0.000000280 28 6 -0.000000396 -0.000002798 0.000000156 29 6 -0.000000272 -0.000002160 0.000000699 30 6 -0.000000207 -0.000001796 0.000000386 31 6 -0.000000383 -0.000003243 0.000000371 32 1 0.000000355 0.000002835 -0.000000699 33 1 0.000000341 0.000001833 0.000000800 34 1 0.000000114 0.000001042 -0.000000569 35 1 0.000000254 0.000001159 0.000001012 36 1 0.000000076 0.000000049 0.000000417 37 1 -0.000000239 -0.000001063 -0.000001431 38 1 -0.000000367 -0.000001897 -0.000001043 39 1 -0.000000469 -0.000002885 -0.000000710 40 1 -0.000000269 -0.000002427 0.000001075 41 1 -0.000000174 -0.000001421 0.000000749 42 1 0.000000182 0.000000850 0.000000440 43 1 0.000000050 0.000000829 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000059 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 62 DE= -8.59D-11 DEPred=-6.58D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00005 0.00136 0.00279 0.00435 0.00824 Eigenvalues --- 0.01220 0.01533 0.01545 0.01729 0.01739 Eigenvalues --- 0.01808 0.01878 0.01980 0.02024 0.02076 Eigenvalues --- 0.02099 0.02145 0.02158 0.02171 0.02185 Eigenvalues --- 0.02193 0.02206 0.02220 0.02246 0.02384 Eigenvalues --- 0.02466 0.02511 0.02522 0.02578 0.02721 Eigenvalues --- 0.03240 0.03709 0.04361 0.05148 0.05783 Eigenvalues --- 0.05888 0.06010 0.06562 0.06696 0.07366 Eigenvalues --- 0.07724 0.08574 0.09180 0.10058 0.12084 Eigenvalues --- 0.12935 0.14550 0.15787 0.15906 0.15994 Eigenvalues --- 0.16000 0.16007 0.16022 0.16063 0.16127 Eigenvalues --- 0.16433 0.16958 0.18126 0.19759 0.21036 Eigenvalues --- 0.21991 0.22424 0.22810 0.22864 0.23710 Eigenvalues --- 0.23930 0.24161 0.24627 0.24788 0.24794 Eigenvalues --- 0.25082 0.26003 0.26637 0.27238 0.27763 Eigenvalues --- 0.28187 0.29942 0.30430 0.31671 0.32597 Eigenvalues --- 0.33148 0.33442 0.34274 0.34551 0.34975 Eigenvalues --- 0.35032 0.35205 0.35291 0.35360 0.35429 Eigenvalues --- 0.35456 0.35528 0.35580 0.35677 0.35913 Eigenvalues --- 0.36108 0.36121 0.37379 0.40329 0.42021 Eigenvalues --- 0.42527 0.43428 0.45781 0.45942 0.46633 Eigenvalues --- 0.46798 0.47170 0.48091 0.49293 0.50345 Eigenvalues --- 0.50697 0.51269 0.51978 0.52369 0.53627 Eigenvalues --- 0.55051 0.56490 0.57014 0.59137 0.62312 Eigenvalues --- 0.65432 0.67397 1.29995 Eigenvalue 1 is 5.25D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50477 0.50128 0.48169 0.47819 0.06263 D83 D90 D4 D99 D84 1 0.06237 0.05915 -0.05047 -0.04857 0.04021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.16609926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55648 0.44352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00001 -0.00001 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 -0.00000 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0.00000 3.06664 D55 -2.48407 0.00000 -0.00002 0.00002 0.00000 -2.48407 D56 0.52024 0.00000 -0.00001 0.00001 0.00000 0.52024 D57 1.22965 -0.00000 -0.00002 0.00003 0.00001 1.22965 D58 -2.04923 -0.00000 -0.00002 0.00002 0.00000 -2.04923 D59 -0.20644 0.00000 -0.00001 0.00001 0.00000 -0.20643 D60 -2.55847 -0.00000 -0.00001 0.00001 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00001 0.00001 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00001 0.00001 0.00000 0.50814 D69 0.50614 -0.00000 -0.00001 0.00001 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00001 0.00001 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00001 -0.00001 -0.00000 -0.27040 D72 2.65592 0.00000 0.00001 -0.00001 -0.00000 2.65592 D73 2.74661 -0.00000 0.00001 -0.00001 -0.00000 2.74661 D74 -0.25212 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11293 -0.00000 -0.00001 0.00003 0.00002 -0.11291 D76 3.01543 -0.00000 -0.00001 0.00003 0.00002 3.01545 D77 1.20662 -0.00000 -0.00000 0.00002 0.00002 1.20664 D78 -1.94821 -0.00000 -0.00000 0.00002 0.00002 -1.94819 D79 -2.73021 0.00000 -0.00000 0.00002 0.00002 -2.73019 D80 0.39815 -0.00000 -0.00000 0.00002 0.00002 0.39817 D81 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 -0.00000 0.00000 -0.00000 0.00324 D85 -3.05916 -0.00000 -0.00001 -0.00001 -0.00002 -3.05918 D86 0.08375 -0.00000 -0.00001 -0.00001 -0.00002 0.08373 D87 0.08868 -0.00000 -0.00001 -0.00001 -0.00002 0.08866 D88 -3.05160 -0.00000 -0.00001 -0.00001 -0.00002 -3.05162 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01190 -0.00000 -0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000021 0.000004 NO Predicted change in Energy=-3.670773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646386 5.301147 7.296647 2 9 0 -1.111858 7.921383 3.842728 3 9 0 3.888647 9.620267 3.883421 4 8 0 3.115097 5.624584 4.903701 5 1 0 3.257137 5.387648 3.965589 6 7 0 5.256330 7.457109 0.950216 7 7 0 4.349504 6.053189 2.457964 8 7 0 4.951251 7.088510 3.082094 9 7 0 2.054187 7.542692 8.479311 10 7 0 -0.390768 9.413277 15.446680 11 6 0 4.555708 6.320179 1.180931 12 6 0 5.483428 7.914728 2.169778 13 6 0 4.939479 7.173656 4.534492 14 6 0 3.539712 6.927068 5.063235 15 6 0 2.419470 8.005463 4.927341 16 6 0 1.063561 7.509361 4.595187 17 6 0 0.117139 8.360174 4.154994 18 6 0 0.345657 9.791499 4.256703 19 6 0 1.633297 10.180018 4.202803 20 6 0 2.658821 9.344517 4.365252 21 6 0 3.075389 7.577890 6.296567 22 6 0 2.296045 6.917895 7.364744 23 6 0 1.008681 5.522730 8.872140 24 6 0 1.323616 6.765063 9.351146 25 6 0 0.953264 7.318338 10.667587 26 6 0 0.296661 6.535757 11.626971 27 6 0 -0.052242 7.069684 12.857078 28 6 0 0.257839 8.404617 13.144273 29 6 0 0.916834 9.196092 12.197418 30 6 0 1.260067 8.651442 10.969040 31 6 0 -0.101471 8.963288 14.419620 32 1 0 4.187683 5.672908 0.398142 33 1 0 6.011167 8.818579 2.437633 34 1 0 0.834446 6.458557 4.722434 35 1 0 -0.485748 10.427468 4.555577 36 1 0 3.702622 8.371887 6.689581 37 1 0 0.444522 4.734095 9.347995 38 1 0 0.058022 5.498505 11.418984 39 1 0 -0.559885 6.460599 13.596345 40 1 0 1.154702 10.228766 12.426659 41 1 0 1.769911 9.254989 10.227767 42 1 0 5.325964 8.148630 4.820303 43 1 0 5.584722 6.391752 4.943930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138394 0.000000 3 F 5.944127 5.281374 0.000000 4 O 2.826290 4.926266 4.195812 0.000000 5 H 3.701074 5.052031 4.280260 0.977940 0.000000 6 N 7.612953 7.009707 3.892749 4.855210 4.167963 7 N 5.593323 5.935840 3.868897 2.772921 1.977156 8 N 5.646172 6.167133 2.860253 2.972001 2.558030 9 N 2.567006 5.627179 5.366915 4.194003 5.144414 10 N 9.353216 11.721664 12.331472 11.738811 12.701509 11 C 6.848690 6.462996 4.317291 4.051941 3.210953 12 C 6.916537 6.804160 2.896335 4.281131 3.816732 13 C 4.688311 6.136474 2.741176 2.421634 2.518681 14 C 3.349094 4.910743 2.960919 1.379208 1.911672 15 C 3.677580 3.695095 2.419885 2.480533 2.911977 16 C 3.537482 2.338462 3.597728 2.802921 3.116060 17 C 4.643945 1.341820 3.985707 4.126957 4.327975 18 C 5.576416 2.406877 3.566712 5.044957 5.287283 19 C 5.777146 3.573088 2.345619 4.841381 5.065563 20 C 5.095777 4.064033 1.349323 3.786293 4.021756 21 C 2.868060 4.865424 3.264348 2.399387 3.203693 22 C 1.743722 5.002538 4.686023 2.898315 3.849624 23 C 1.714043 5.961980 7.069040 4.493982 5.398892 24 C 2.543265 6.132804 6.680389 4.928475 5.885576 25 C 3.989074 7.155912 7.742110 6.384725 7.345214 26 C 4.700822 8.031084 9.076295 7.346848 8.293331 27 C 6.077126 9.116287 10.127320 8.681968 9.635342 28 C 6.764194 9.414261 10.021176 9.154209 10.116626 29 C 6.302413 8.691451 8.839352 8.413462 9.367191 30 C 4.986000 7.546080 7.619321 7.027898 7.980537 31 C 8.197745 10.676005 11.285573 10.585177 11.547822 32 H 7.361098 6.708647 5.274300 4.631720 3.697833 33 H 7.418467 7.315513 2.690371 4.966922 4.657319 34 H 2.936906 2.588792 4.475321 2.435105 2.754830 35 H 6.191819 2.679669 4.498744 6.012901 6.305320 36 H 3.745141 5.611305 3.076946 3.328998 4.065006 37 H 2.444188 6.548976 8.099275 5.260865 6.108046 38 H 4.422162 8.039814 9.404644 7.197953 8.111703 39 H 6.774818 9.877833 11.140639 9.474517 10.415005 40 H 7.130232 9.173068 8.990642 9.035294 9.972279 41 H 4.923372 7.131045 6.698746 6.582936 7.508864 42 H 5.270649 6.515585 2.260386 3.356442 3.554379 43 H 4.715421 6.956766 3.797981 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613904 6.142411 0.000000 10 N 15.680043 14.229094 13.668383 7.617159 0.000000 11 C 1.355253 1.320839 2.088350 7.811434 15.412542 12 C 1.322241 2.198673 1.340958 7.190849 14.595476 13 C 3.609400 2.432177 1.454939 4.901296 12.349222 14 C 4.488279 2.864762 2.437914 3.775627 11.377427 15 C 4.915892 3.692456 3.264300 3.600566 10.978882 16 C 5.555884 4.181576 4.192934 4.008600 11.112825 17 C 6.123513 5.110285 5.112425 4.808342 11.352055 18 C 6.363721 5.765520 5.467847 5.080022 11.220559 19 C 5.578523 5.239557 4.671427 5.041940 11.450305 20 C 4.687412 4.162811 3.462845 4.531847 11.493596 21 C 5.775341 4.322379 3.753823 2.410076 9.955272 22 C 7.085210 5.388961 5.041856 1.300434 8.874885 23 C 9.194630 7.251492 7.177754 2.308168 7.766556 24 C 9.301656 7.561661 7.250198 1.377874 6.863503 25 C 10.628402 8.974016 8.577670 2.459861 5.388406 26 C 11.808484 10.036388 9.746059 3.743070 4.831445 27 C 13.042408 11.337998 10.981148 4.881150 3.508998 28 C 13.212786 11.681958 11.180684 5.072637 2.595990 29 C 12.180100 10.794352 10.188599 4.225118 3.509230 30 C 10.852345 9.419870 8.847119 2.838785 4.832691 31 C 14.573930 13.090495 12.553258 6.477053 1.158031 32 H 2.151783 2.100873 3.128988 8.564648 16.168211 33 H 2.153088 3.226286 2.128824 7.333993 14.511159 34 H 5.897439 4.200926 4.476119 4.096004 11.191111 35 H 7.402237 6.849377 6.548340 5.492622 10.938635 36 H 6.015907 4.868408 4.027418 2.570610 9.722505 37 H 10.054402 8.028787 8.069411 3.351693 7.732167 38 H 11.851314 9.951099 9.796711 4.099397 5.634641 39 H 13.955141 12.179146 11.887656 5.847078 3.488646 40 H 12.498567 11.270185 10.563895 4.858561 3.489130 41 H 10.072757 8.790657 8.116353 2.463711 5.650720 42 H 3.932000 3.305298 2.070178 4.945708 12.132611 43 H 4.146393 2.796500 2.086430 5.127208 12.455675 11 12 13 14 15 11 C 0.000000 12 C 2.093101 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058675 3.622926 1.516484 0.000000 15 C 4.630258 4.123133 2.682663 1.560880 0.000000 16 C 5.026568 5.057880 3.890902 2.586398 1.481530 17 C 5.719050 5.739038 4.980643 3.820039 2.454194 18 C 6.263782 5.854418 5.294664 4.365483 2.817868 19 C 5.707062 4.907976 4.480967 3.867356 2.423161 20 C 4.783796 3.852636 3.153201 2.665935 1.471835 21 C 5.472012 4.789832 2.596757 1.469787 1.577285 22 C 6.610815 6.175820 3.881170 2.616053 2.671885 23 C 8.507174 8.406346 6.082098 4.783935 4.869879 24 C 8.797542 8.378413 6.036686 4.829442 4.723297 25 C 10.196595 9.648358 7.316126 6.184785 5.964253 26 C 11.282982 10.873941 8.500937 7.331653 7.179929 27 C 12.574871 12.065493 9.705336 8.582917 8.358575 28 C 12.881696 12.164962 9.877315 8.846300 8.505877 29 C 11.953044 11.092756 8.887765 7.932498 7.518612 30 C 10.587876 9.788081 7.558131 6.561157 6.185760 31 C 14.280693 13.503673 11.239649 10.244332 9.867923 32 H 1.080353 3.137421 4.463948 4.874000 5.392684 33 H 3.152723 1.080370 2.872473 4.071817 4.445233 34 H 5.138986 5.499956 4.171089 2.766606 2.224231 35 H 7.326277 6.901953 6.326202 5.358624 3.800606 36 H 5.939906 4.879434 2.758620 2.181523 2.210483 37 H 9.280002 9.329191 7.023241 5.722631 5.843325 38 H 11.212585 10.991859 8.604127 7.386373 7.348653 39 H 13.428756 13.007788 10.623965 9.478304 9.295955 40 H 12.381853 11.370850 9.270628 8.414838 7.923539 41 H 9.910550 8.973165 6.840431 5.934964 5.484319 42 H 4.145064 2.665480 1.087030 2.177597 2.911986 43 H 3.901814 3.166328 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442442 2.733731 2.358454 1.332723 0.000000 21 C 2.635687 3.734909 4.063563 3.637932 2.650373 22 C 3.088575 4.138876 4.660637 4.591139 3.875184 23 C 4.716147 5.576504 6.321728 6.624438 6.135230 24 C 4.820867 5.567761 6.005753 6.185731 5.770225 25 C 6.076405 6.648187 6.898198 7.102470 6.836209 26 C 7.140170 7.693579 8.057487 8.377679 8.136429 27 C 8.348484 8.798882 9.029566 9.349423 9.199774 28 C 8.633513 8.990490 8.995558 9.219210 9.149827 29 C 7.788486 8.125199 7.983465 8.086736 8.024922 30 C 6.478346 6.915370 6.869595 6.946784 6.785785 31 C 9.999534 10.284652 10.206406 10.434232 10.433353 32 H 5.545077 6.156676 6.827331 6.427625 5.617481 33 H 5.554088 6.156219 6.029394 4.912747 3.902633 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390895 4.382169 3.706145 2.727276 37 H 5.538456 6.342152 7.176933 7.585793 7.140507 38 H 7.184627 7.807573 8.355286 8.744789 8.444590 39 H 9.206320 9.654317 9.957098 10.338411 10.192650 40 H 8.290683 8.543337 8.221553 8.237914 8.248063 41 H 5.939032 6.356958 6.161976 6.097092 5.930198 42 H 4.315950 5.255402 5.274478 4.259534 2.958187 43 H 4.670285 5.864433 6.283181 5.523946 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100867 4.723362 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488296 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297426 7.325423 9.051919 9.463190 10.891759 33 H 5.004945 6.456869 8.791494 8.601554 9.775748 34 H 2.958484 3.054352 4.257486 4.664570 6.008177 35 H 4.881889 5.286483 6.702424 6.299564 7.006719 36 H 1.085501 2.132697 4.487602 3.914778 4.949087 37 H 4.931516 3.482873 1.080120 2.213062 2.945921 38 H 6.298215 4.843582 2.718595 2.735297 2.162833 39 H 8.231058 6.870102 5.065383 4.654243 3.406311 40 H 6.949403 6.155284 5.899381 4.635143 3.406685 41 H 4.468922 3.733059 4.043136 2.677195 2.147317 42 H 2.751397 4.143585 6.477011 6.201741 7.348512 43 H 3.087604 4.117349 6.093126 6.141656 7.420864 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386854 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915165 13.234540 13.615056 12.741044 11.366023 33 H 11.059421 12.181478 12.161591 11.015814 9.766565 34 H 6.925879 8.205616 8.662967 7.960922 6.634002 35 H 8.109389 8.965354 8.854974 7.866465 6.880018 36 H 6.272939 7.337081 7.316464 6.227054 4.935382 37 H 2.908879 4.244457 5.283872 5.315234 4.317233 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084227 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615450 9.730313 9.748841 8.657912 7.388593 43 H 8.523342 9.739244 9.983633 9.070093 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.027484 0.000000 33 H 13.451888 4.168916 0.000000 34 H 10.059077 5.528195 6.130943 0.000000 35 H 9.979521 7.856912 7.020265 4.186049 0.000000 36 H 8.635646 6.863088 4.858804 3.969500 5.130481 37 H 6.626127 9.746409 9.768503 4.951932 7.499811 38 H 4.586281 11.770450 11.275083 6.809429 8.467392 39 H 2.674206 14.048217 13.162661 8.982787 9.873046 40 H 2.674191 13.215144 11.196183 8.583247 8.042667 41 H 4.599868 10.737711 8.880591 6.245304 6.215822 42 H 11.057468 5.194266 2.568161 4.799965 6.248135 43 H 11.346113 4.809641 3.514665 4.755906 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626212 2.241138 0.000000 39 H 8.338188 4.694478 2.459336 0.000000 40 H 6.546293 6.338291 4.959182 4.301983 0.000000 41 H 4.127227 4.792612 4.296596 4.958213 2.482307 42 H 2.485817 7.482481 8.849688 10.701008 8.920933 43 H 3.241995 6.968879 8.559710 10.612503 9.504682 41 42 43 41 H 0.000000 42 H 6.565837 0.000000 43 H 7.118275 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277757 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3971508320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000037 -0.000022 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3116 1136. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000154 -0.000000284 -0.000001162 2 9 0.000000025 0.000001356 -0.000000043 3 9 0.000000213 0.000001230 0.000001096 4 8 0.000000148 0.000001113 -0.000000517 5 1 0.000000188 0.000001334 -0.000000859 6 7 0.000000603 0.000002706 -0.000000404 7 7 0.000000236 0.000001918 -0.000000379 8 7 0.000000225 0.000001430 -0.000000303 9 7 -0.000000057 -0.000000651 0.000000186 10 7 -0.000000503 -0.000003654 0.000000710 11 6 0.000000560 0.000002888 0.000000014 12 6 -0.000000049 0.000001661 0.000000285 13 6 -0.000000089 0.000000986 0.000000080 14 6 0.000000229 -0.000000031 -0.000000316 15 6 0.000000153 0.000001540 0.000000521 16 6 0.000000084 0.000000986 -0.000000120 17 6 0.000000551 0.000001403 0.000000190 18 6 0.000000090 0.000001206 0.000000858 19 6 0.000000298 0.000001479 0.000001142 20 6 0.000000217 0.000000711 0.000000619 21 6 -0.000000191 0.000000154 -0.000000270 22 6 -0.000000061 -0.000000362 -0.000000151 23 6 -0.000000101 -0.000000769 -0.000001059 24 6 -0.000000159 -0.000000932 -0.000000484 25 6 -0.000000264 -0.000001496 -0.000000203 26 6 -0.000000289 -0.000002064 -0.000000714 27 6 -0.000000423 -0.000002323 -0.000000161 28 6 -0.000000383 -0.000002779 0.000000182 29 6 -0.000000377 -0.000002248 0.000000851 30 6 -0.000000257 -0.000001968 0.000000325 31 6 -0.000000430 -0.000003356 0.000000306 32 1 0.000000421 0.000002856 -0.000000670 33 1 0.000000333 0.000001838 0.000000797 34 1 0.000000100 0.000001043 -0.000000601 35 1 0.000000275 0.000001102 0.000001061 36 1 0.000000031 0.000000057 0.000000460 37 1 -0.000000233 -0.000001037 -0.000001437 38 1 -0.000000341 -0.000001911 -0.000001050 39 1 -0.000000452 -0.000002863 -0.000000710 40 1 -0.000000284 -0.000002458 0.000001080 41 1 -0.000000151 -0.000001441 0.000000689 42 1 0.000000092 0.000000858 0.000000424 43 1 0.000000176 0.000000770 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 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 0.000000547 RMS 0.000000113 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 61 63 DE= 1.55D-11 DEPred=-3.67D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00008 0.00178 0.00333 0.00395 0.00820 Eigenvalues --- 0.01280 0.01523 0.01542 0.01729 0.01758 Eigenvalues --- 0.01808 0.01882 0.01987 0.02008 0.02076 Eigenvalues --- 0.02099 0.02145 0.02154 0.02165 0.02184 Eigenvalues --- 0.02193 0.02206 0.02218 0.02246 0.02390 Eigenvalues --- 0.02485 0.02506 0.02531 0.02569 0.02702 Eigenvalues --- 0.03229 0.03662 0.04212 0.05126 0.05766 Eigenvalues --- 0.05873 0.05978 0.06621 0.06702 0.07379 Eigenvalues --- 0.07859 0.08544 0.09136 0.10203 0.12642 Eigenvalues --- 0.12880 0.14153 0.15772 0.15884 0.15967 Eigenvalues --- 0.15992 0.16000 0.16006 0.16032 0.16134 Eigenvalues --- 0.16412 0.16935 0.18131 0.19772 0.21083 Eigenvalues --- 0.21996 0.22473 0.22641 0.22896 0.23802 Eigenvalues --- 0.23934 0.24143 0.24608 0.24666 0.24757 Eigenvalues --- 0.25062 0.25986 0.26785 0.27269 0.28148 Eigenvalues --- 0.29445 0.29791 0.30536 0.31711 0.32673 Eigenvalues --- 0.33158 0.33914 0.34196 0.34581 0.34938 Eigenvalues --- 0.35008 0.35191 0.35273 0.35350 0.35428 Eigenvalues --- 0.35455 0.35517 0.35585 0.35672 0.35923 Eigenvalues --- 0.36111 0.36159 0.37526 0.40254 0.42045 Eigenvalues --- 0.42517 0.43196 0.45768 0.45961 0.46238 Eigenvalues --- 0.46630 0.47626 0.48149 0.48985 0.49596 Eigenvalues --- 0.50922 0.51292 0.52051 0.52385 0.53673 Eigenvalues --- 0.55101 0.55846 0.56974 0.58946 0.62320 Eigenvalues --- 0.65098 0.67705 1.29650 Eigenvalue 1 is 8.34D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49964 0.49531 0.47775 0.47341 -0.07221 D75 D78 D77 D80 D92 1 -0.07043 -0.06707 -0.06529 -0.06367 0.06251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.69793321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67618 0.32382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00001 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00001 -0.00001 3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00001 -0.00001 -2.48407 D56 0.52024 0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20643 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00001 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 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0.00000 -0.00000 0.00000 0.01190 D91 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 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=-8.541954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646357 5.301156 7.296640 2 9 0 -1.111856 7.921371 3.842694 3 9 0 3.888647 9.620268 3.883431 4 8 0 3.115093 5.624584 4.903704 5 1 0 3.257139 5.387645 3.965594 6 7 0 5.256344 7.457114 0.950226 7 7 0 4.349517 6.053188 2.457970 8 7 0 4.951253 7.088513 3.082103 9 7 0 2.054181 7.542693 8.479313 10 7 0 -0.390732 9.413268 15.446698 11 6 0 4.555728 6.320179 1.180938 12 6 0 5.483430 7.914735 2.169790 13 6 0 4.939474 7.173659 4.534500 14 6 0 3.539705 6.927068 5.063237 15 6 0 2.419461 8.005464 4.927338 16 6 0 1.063557 7.509358 4.595175 17 6 0 0.117138 8.360167 4.154967 18 6 0 0.345652 9.791492 4.256667 19 6 0 1.633292 10.180015 4.202779 20 6 0 2.658815 9.344515 4.365245 21 6 0 3.075376 7.577893 6.296566 22 6 0 2.296031 6.917898 7.364742 23 6 0 1.008659 5.522739 8.872135 24 6 0 1.323606 6.765066 9.351147 25 6 0 0.953262 7.318339 10.667591 26 6 0 0.296661 6.535758 11.626975 27 6 0 -0.052233 7.069682 12.857087 28 6 0 0.257856 8.404612 13.144284 29 6 0 0.916850 9.196088 12.197429 30 6 0 1.260073 8.651440 10.969047 31 6 0 -0.101444 8.963281 14.419635 32 1 0 4.187711 5.672906 0.398147 33 1 0 6.011162 8.818588 2.437647 34 1 0 0.834441 6.458555 4.722428 35 1 0 -0.485759 10.427462 4.555523 36 1 0 3.702607 8.371890 6.689581 37 1 0 0.444493 4.734107 9.347988 38 1 0 0.058017 5.498507 11.418987 39 1 0 -0.559875 6.460597 13.596353 40 1 0 1.154724 10.228760 12.426672 41 1 0 1.769916 9.254987 10.227773 42 1 0 5.325954 8.148634 4.820313 43 1 0 5.584718 6.391758 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826292 4.926263 4.195811 0.000000 5 H 3.701076 5.052028 4.280262 0.977940 0.000000 6 N 7.612958 7.009699 3.892752 4.855215 4.167969 7 N 5.593331 5.935837 3.868901 2.772926 1.977162 8 N 5.646176 6.167126 2.860252 2.972004 2.558033 9 N 2.567007 5.627204 5.366909 4.194002 5.144414 10 N 9.353216 11.721719 12.331468 11.738810 12.701510 11 C 6.848697 6.462991 4.317296 4.051946 3.210960 12 C 6.916539 6.804150 2.896333 4.281133 3.816735 13 C 4.688315 6.136470 2.741172 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379207 1.911671 15 C 3.677575 3.695095 2.419884 2.480535 2.911981 16 C 3.537474 2.338462 3.597729 2.802921 3.116062 17 C 4.643939 1.341820 3.985708 4.126955 4.327974 18 C 5.576414 2.406877 3.566712 5.044957 5.287282 19 C 5.777145 3.573090 2.345618 4.841383 5.065565 20 C 5.095772 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002547 4.686017 2.898316 3.849624 23 C 1.714043 5.961988 7.069034 4.493983 5.398894 24 C 2.543265 6.132827 6.680384 4.928475 5.885576 25 C 3.989075 7.155947 7.742105 6.384724 7.345215 26 C 4.700822 8.031120 9.076290 7.346848 8.293331 27 C 6.077126 9.116329 10.127316 8.681967 9.635343 28 C 6.764194 9.414309 10.021171 9.154208 10.116627 29 C 6.302413 8.691499 8.839348 8.413462 9.367192 30 C 4.986000 7.546122 7.619316 7.027897 7.980537 31 C 8.197745 10.676057 11.285568 10.585176 11.547823 32 H 7.361106 6.708644 5.274306 4.631727 3.697840 33 H 7.418467 7.315500 2.690363 4.966923 4.657321 34 H 2.936894 2.588790 4.475323 2.435106 2.754834 35 H 6.191821 2.679667 4.498744 6.012903 6.305320 36 H 3.745142 5.611309 3.076936 3.328997 4.065004 37 H 2.444187 6.548980 8.099268 5.260866 6.108048 38 H 4.422162 8.039844 9.404639 7.197952 8.111703 39 H 6.774818 9.877875 11.140634 9.474516 10.415006 40 H 7.130232 9.173119 8.990638 9.035293 9.972280 41 H 4.923372 7.131086 6.698741 6.582936 7.508865 42 H 5.270651 6.515581 2.260378 3.356441 3.554378 43 H 4.715430 6.956764 3.797975 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613907 6.142409 0.000000 10 N 15.680042 14.229096 13.668377 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190845 14.595468 13 C 3.609401 2.432176 1.454939 4.901291 12.349211 14 C 4.488281 2.864765 2.437915 3.775626 11.377424 15 C 4.915894 3.692462 3.264302 3.600571 10.978890 16 C 5.555885 4.181580 4.192933 4.008613 11.112847 17 C 6.123505 5.110282 5.112418 4.808365 11.352099 18 C 6.363708 5.765515 5.467839 5.080051 11.220611 19 C 5.578513 5.239555 4.671421 5.041960 11.450340 20 C 4.687408 4.162812 3.462842 4.531854 11.493610 21 C 5.775341 4.322381 3.753822 2.410076 9.955272 22 C 7.085212 5.388965 5.041857 1.300434 8.874885 23 C 9.194634 7.251498 7.177756 2.308168 7.766556 24 C 9.301657 7.561666 7.250197 1.377874 6.863503 25 C 10.628403 8.974020 8.577668 2.459861 5.388406 26 C 11.808485 10.036392 9.746056 3.743070 4.831445 27 C 13.042409 11.338002 10.981145 4.881150 3.508998 28 C 13.212785 11.681961 11.180680 5.072637 2.595990 29 C 12.180099 10.794354 10.188594 4.225118 3.509229 30 C 10.852344 9.419873 8.847115 2.838785 4.832691 31 C 14.573929 13.090497 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153088 3.226285 2.128824 7.333985 14.511144 34 H 5.897445 4.200935 4.476121 4.096011 11.191128 35 H 7.402222 6.849372 6.548332 5.492660 10.938707 36 H 6.015904 4.868408 4.027415 2.570607 9.722500 37 H 10.054406 8.028794 8.069413 3.351693 7.732168 38 H 11.851317 9.951104 9.796710 4.099396 5.634642 39 H 13.955142 12.179150 11.887653 5.847078 3.488646 40 H 12.498565 11.270187 10.563889 4.858561 3.489129 41 H 10.072756 8.790660 8.116349 2.463711 5.650720 42 H 3.932000 3.305297 2.070177 4.945700 12.132595 43 H 4.146393 2.796499 2.086430 5.127201 12.455658 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622926 1.516484 0.000000 15 C 4.630263 4.123132 2.682664 1.560883 0.000000 16 C 5.026571 5.057876 3.890901 2.586398 1.481530 17 C 5.719045 5.739027 4.980640 3.820039 2.454193 18 C 6.263773 5.854404 5.294662 4.365485 2.817868 19 C 5.707056 4.907964 4.480966 3.867359 2.423163 20 C 4.783795 3.852629 3.153200 2.665936 1.471834 21 C 5.472013 4.789830 2.596756 1.469787 1.577284 22 C 6.610819 6.175818 3.881169 2.616053 2.671886 23 C 8.507180 8.406346 6.082099 4.783935 4.869878 24 C 8.797547 8.378411 6.036682 4.829441 4.723300 25 C 10.196600 9.648354 7.316120 6.184784 5.964258 26 C 11.282988 10.873937 8.500931 7.331651 7.179934 27 C 12.574876 12.065488 9.705328 8.582916 8.358581 28 C 12.881701 12.164955 9.877306 8.846298 8.505884 29 C 11.953048 11.092749 8.887756 7.932497 7.518620 30 C 10.587879 9.788075 7.558123 6.561156 6.185767 31 C 14.280697 13.503665 11.239639 10.244330 9.867931 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071815 4.445228 34 H 5.138995 5.499957 4.171089 2.766606 2.224231 35 H 7.326267 6.901938 6.326202 5.358628 3.800608 36 H 5.939905 4.879430 2.758617 2.181523 2.210482 37 H 9.280009 9.329191 7.023242 5.722630 5.843323 38 H 11.212591 10.991857 8.604122 7.386372 7.348657 39 H 13.428762 13.007783 10.623958 9.478303 9.295960 40 H 12.381855 11.370842 9.270617 8.414836 7.923548 41 H 9.910553 8.973158 6.840422 5.934963 5.484325 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166328 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734913 4.063570 3.637938 2.650373 22 C 3.088579 4.138886 4.660650 4.591148 3.875186 23 C 4.716148 5.576512 6.321739 6.624445 6.135230 24 C 4.820877 5.567782 6.005778 6.185747 5.770230 25 C 6.076420 6.648216 6.898233 7.102494 6.836217 26 C 7.140184 7.693608 8.057522 8.377701 8.136437 27 C 8.348502 8.798916 9.029606 9.349450 9.199784 28 C 8.633533 8.990529 8.995604 9.219241 9.149839 29 C 7.788507 8.125238 7.983513 8.086769 8.024935 30 C 6.478365 6.915405 6.869638 6.946813 6.785796 31 C 9.999556 10.284694 10.206456 10.434265 10.433366 32 H 5.545083 6.156674 6.827324 6.427622 5.617482 33 H 5.554081 6.156205 6.029377 4.912731 3.902623 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382179 3.706152 2.727277 37 H 5.538455 6.342156 7.176940 7.585798 7.140505 38 H 7.184639 7.807598 8.355315 8.744808 8.444596 39 H 9.206337 9.654351 9.957138 10.338438 10.192660 40 H 8.290705 8.543379 8.221605 8.237950 8.248077 41 H 5.939051 6.356993 6.162019 6.097122 5.930210 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488295 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297429 7.325429 9.051928 9.463198 10.891767 33 H 5.004939 6.456864 8.791490 8.601547 9.775739 34 H 2.958482 3.054352 4.257484 4.664576 6.008187 35 H 4.881901 5.286502 6.702442 6.299599 7.006768 36 H 1.085501 2.132696 4.487601 3.914775 4.949084 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298214 4.843581 2.718595 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654244 3.406311 40 H 6.949403 6.155284 5.899381 4.635143 3.406685 41 H 4.468922 3.733059 4.043136 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201734 7.348502 43 H 3.087605 4.117349 6.093129 6.141652 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915174 13.234549 13.615065 12.741052 11.366031 33 H 11.059412 12.181467 12.161578 11.015800 9.766553 34 H 6.925889 8.205629 8.662982 7.960937 6.634015 35 H 8.109437 8.965410 8.855038 7.866531 6.880077 36 H 6.272935 7.337077 7.316460 6.227049 4.935378 37 H 2.908880 4.244458 5.283873 5.315234 4.317234 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730302 9.748828 8.657898 7.388581 43 H 8.523334 9.739233 9.983620 9.070079 7.753104 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451874 4.168915 0.000000 34 H 10.059093 5.528207 6.130940 0.000000 35 H 9.979590 7.856902 7.020247 4.186049 0.000000 36 H 8.635640 6.863088 4.858796 3.969499 5.130496 37 H 6.626128 9.746419 9.768500 4.951928 7.499825 38 H 4.586281 11.770459 11.275076 6.809437 8.467433 39 H 2.674206 14.048227 13.162651 8.982799 9.873101 40 H 2.674191 13.215151 11.196168 8.583263 8.042739 41 H 4.599868 10.737718 8.880578 6.245316 6.215882 42 H 11.057454 5.194265 2.568160 4.799963 6.248135 43 H 11.346098 4.809639 3.514665 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626209 2.241140 0.000000 39 H 8.338184 4.694479 2.459336 0.000000 40 H 6.546288 6.338291 4.959182 4.301983 0.000000 41 H 4.127222 4.792612 4.296596 4.958213 2.482307 42 H 2.485812 7.482480 8.849680 10.700997 8.920918 43 H 3.241993 6.968884 8.559704 10.612492 9.504666 41 42 43 41 H 0.000000 42 H 6.565824 0.000000 43 H 7.118263 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965509461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000017 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3313 361. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000000178 -0.000001002 2 9 0.000000295 0.000001482 -0.000000029 3 9 0.000000292 0.000001281 0.000000966 4 8 0.000000069 0.000000826 -0.000000832 5 1 0.000000110 0.000001253 -0.000000914 6 7 0.000000401 0.000002568 0.000000053 7 7 0.000000255 0.000002007 -0.000000510 8 7 0.000000196 0.000001482 -0.000000090 9 7 -0.000000158 -0.000000630 -0.000000060 10 7 -0.000000545 -0.000003675 0.000000648 11 6 0.000000285 0.000002413 -0.000000305 12 6 0.000000358 0.000001991 0.000000464 13 6 0.000000134 0.000000951 -0.000000031 14 6 0.000000141 0.000000889 -0.000000239 15 6 0.000000241 0.000000781 0.000000231 16 6 0.000000126 0.000001053 -0.000000168 17 6 0.000000053 0.000001318 0.000000157 18 6 0.000000318 0.000001294 0.000000866 19 6 0.000000207 0.000001035 0.000001140 20 6 0.000000136 0.000001298 0.000000804 21 6 0.000000052 0.000000240 0.000000091 22 6 -0.000000040 -0.000000230 -0.000000287 23 6 -0.000000153 -0.000000830 -0.000000995 24 6 -0.000000201 -0.000001134 -0.000000441 25 6 -0.000000231 -0.000001621 -0.000000201 26 6 -0.000000359 -0.000002043 -0.000000532 27 6 -0.000000379 -0.000002487 -0.000000366 28 6 -0.000000410 -0.000002651 0.000000310 29 6 -0.000000356 -0.000002356 0.000000695 30 6 -0.000000222 -0.000001722 0.000000423 31 6 -0.000000386 -0.000003336 0.000000316 32 1 0.000000343 0.000002826 -0.000000744 33 1 0.000000362 0.000001879 0.000000786 34 1 0.000000099 0.000000961 -0.000000599 35 1 0.000000263 0.000001098 0.000001146 36 1 0.000000036 0.000000074 0.000000450 37 1 -0.000000229 -0.000001003 -0.000001372 38 1 -0.000000352 -0.000001939 -0.000001069 39 1 -0.000000470 -0.000002875 -0.000000697 40 1 -0.000000288 -0.000002416 0.000001082 41 1 -0.000000165 -0.000001464 0.000000702 42 1 0.000000168 0.000000824 0.000000457 43 1 0.000000079 0.000000768 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000052 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 64 DE= -6.78D-11 DEPred=-8.54D-12 R= 7.93D+00 Trust test= 7.93D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00008 0.00143 0.00289 0.00505 0.00819 Eigenvalues --- 0.01184 0.01497 0.01556 0.01712 0.01732 Eigenvalues --- 0.01814 0.01885 0.01995 0.02008 0.02080 Eigenvalues --- 0.02102 0.02145 0.02159 0.02182 0.02185 Eigenvalues --- 0.02201 0.02206 0.02219 0.02246 0.02379 Eigenvalues --- 0.02485 0.02507 0.02526 0.02577 0.02710 Eigenvalues --- 0.03248 0.03593 0.04286 0.05127 0.05761 Eigenvalues --- 0.05899 0.05977 0.06692 0.06744 0.07378 Eigenvalues --- 0.08036 0.08428 0.09184 0.09892 0.12244 Eigenvalues --- 0.12953 0.14217 0.15783 0.15888 0.15980 Eigenvalues --- 0.15987 0.16002 0.16008 0.16033 0.16141 Eigenvalues --- 0.16427 0.16942 0.18093 0.19649 0.21063 Eigenvalues --- 0.21998 0.22369 0.22793 0.22880 0.23767 Eigenvalues --- 0.23944 0.24168 0.24622 0.24725 0.24833 Eigenvalues --- 0.25077 0.25963 0.26923 0.27266 0.28031 Eigenvalues --- 0.29719 0.30070 0.30635 0.31595 0.32601 Eigenvalues --- 0.33202 0.33930 0.34326 0.34595 0.34928 Eigenvalues --- 0.35011 0.35175 0.35278 0.35351 0.35426 Eigenvalues --- 0.35455 0.35521 0.35592 0.35678 0.35927 Eigenvalues --- 0.36122 0.36237 0.37273 0.40343 0.42057 Eigenvalues --- 0.42524 0.43444 0.45752 0.45847 0.46567 Eigenvalues --- 0.46619 0.47801 0.48239 0.49598 0.49904 Eigenvalues --- 0.50796 0.51161 0.52131 0.52311 0.53553 Eigenvalues --- 0.55226 0.55558 0.56861 0.58974 0.62151 Eigenvalues --- 0.65073 0.67327 1.29840 Eigenvalue 1 is 8.44D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50232 0.49784 0.48074 0.47627 0.06246 D83 D90 D76 D78 D80 1 0.06113 0.05801 -0.05720 -0.05463 -0.05237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.08998824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00000 0.00000 2.03199 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08170 A37 2.01747 0.00000 0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 A39 2.18092 -0.00000 0.00000 0.00000 0.00000 2.18093 A40 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A41 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 A42 2.12905 0.00000 0.00000 0.00000 0.00000 2.12905 A43 2.08492 -0.00000 0.00000 -0.00001 -0.00001 2.08491 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A47 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94947 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A54 2.25099 -0.00000 0.00000 -0.00000 -0.00000 2.25099 A55 1.99651 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13156 -0.00000 0.00000 -0.00000 -0.00000 3.13156 D5 -0.89801 -0.00000 0.00000 -0.00001 -0.00001 -0.89803 D6 1.64447 0.00000 0.00000 -0.00001 -0.00001 1.64445 D7 2.86402 -0.00000 0.00000 -0.00001 -0.00001 2.86401 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13132 D12 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D18 -3.13700 0.00000 0.00000 -0.00000 -0.00000 -3.13700 D19 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D20 -0.82772 0.00000 0.00000 0.00002 0.00002 -0.82770 D21 -2.98098 0.00000 0.00000 0.00002 0.00002 -2.98096 D22 1.22523 0.00000 0.00000 0.00002 0.00002 1.22526 D23 2.30577 0.00000 0.00000 0.00003 0.00003 2.30580 D24 0.15251 0.00000 0.00000 0.00003 0.00003 0.15254 D25 -1.92446 0.00000 0.00000 0.00003 0.00003 -1.92443 D26 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00556 D27 -3.13535 -0.00000 0.00000 0.00000 0.00000 -3.13535 D28 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D29 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D30 1.20775 -0.00000 0.00000 0.00000 0.00000 1.20775 D31 -1.29209 0.00000 0.00000 -0.00000 -0.00000 -1.29209 D32 -2.59617 -0.00000 0.00000 -0.00000 -0.00000 -2.59617 D33 -2.96645 0.00000 0.00000 -0.00000 -0.00000 -2.96645 D34 0.81689 0.00000 0.00000 -0.00000 -0.00000 0.81689 D35 -0.48718 0.00000 0.00000 -0.00000 -0.00000 -0.48719 D36 -0.86418 0.00000 0.00000 -0.00000 -0.00000 -0.86418 D37 2.91917 0.00000 0.00000 -0.00000 -0.00000 2.91916 D38 1.61509 0.00000 0.00000 -0.00000 -0.00000 1.61509 D39 -0.03995 -0.00000 0.00000 0.00001 0.00001 -0.03994 D40 -2.56014 -0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 -0.00000 0.00000 0.00001 0.00001 2.45099 D42 -0.06921 -0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07406 0.00000 0.00000 -0.00001 -0.00001 0.07406 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 0.00000 0.00000 -0.00000 -0.00000 -2.39730 D46 0.19807 0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 -0.00000 0.00000 -0.00002 -0.00002 -2.87020 D48 0.28648 -0.00000 0.00000 -0.00002 -0.00002 0.28647 D49 -0.28117 -0.00000 0.00000 -0.00001 -0.00001 -0.28118 D50 2.87550 0.00000 0.00000 -0.00001 -0.00001 2.87549 D51 2.29928 -0.00000 0.00000 -0.00002 -0.00002 2.29925 D52 -0.82724 -0.00000 0.00000 -0.00002 -0.00002 -0.82726 D53 0.06233 0.00000 0.00000 0.00003 0.00003 0.06236 D54 3.06663 0.00000 0.00000 0.00002 0.00002 3.06666 D55 -2.48407 0.00000 0.00000 0.00002 0.00002 -2.48405 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52025 D57 1.22964 0.00000 0.00000 0.00003 0.00003 1.22967 D58 -2.04924 0.00000 0.00000 0.00003 0.00003 -2.04922 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00001 0.00001 -2.83369 D68 0.50813 0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00001 0.00001 -2.43521 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00001 -0.00001 2.65591 D73 2.74661 0.00000 0.00000 -0.00001 -0.00001 2.74660 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11292 0.00000 0.00000 0.00003 0.00003 -0.11290 D76 3.01543 0.00000 0.00000 0.00003 0.00003 3.01546 D77 1.20663 0.00000 0.00000 0.00002 0.00002 1.20665 D78 -1.94820 0.00000 0.00000 0.00002 0.00002 -1.94818 D79 -2.73020 0.00000 0.00000 0.00002 0.00002 -2.73018 D80 0.39816 0.00000 0.00000 0.00002 0.00002 0.39818 D81 0.00818 -0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13235 D84 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D85 -3.05917 -0.00000 0.00000 0.00002 0.00002 -3.05915 D86 0.08374 0.00000 0.00000 0.00002 0.00002 0.08376 D87 0.08867 0.00000 0.00000 0.00002 0.00002 0.08869 D88 -3.05161 0.00000 0.00000 0.00002 0.00002 -3.05159 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01190 0.00000 0.00000 0.00000 0.00000 0.01191 D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 -0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-2.533310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646403 5.301134 7.296650 2 9 0 -1.111866 7.921411 3.842782 3 9 0 3.888648 9.620257 3.883403 4 8 0 3.115095 5.624576 4.903694 5 1 0 3.257122 5.387646 3.965579 6 7 0 5.256341 7.457107 0.950207 7 7 0 4.349479 6.053201 2.457948 8 7 0 4.951247 7.088505 3.082083 9 7 0 2.054198 7.542683 8.479310 10 7 0 -0.390810 9.413299 15.446651 11 6 0 4.555692 6.320192 1.180917 12 6 0 5.483446 7.914715 2.169772 13 6 0 4.939480 7.173646 4.534481 14 6 0 3.539715 6.927058 5.063229 15 6 0 2.419478 8.005460 4.927347 16 6 0 1.063562 7.509368 4.595203 17 6 0 0.117138 8.360191 4.155034 18 6 0 0.345667 9.791514 4.256755 19 6 0 1.633309 10.180022 4.202836 20 6 0 2.658831 9.344514 4.365260 21 6 0 3.075402 7.577879 6.296567 22 6 0 2.296060 6.917883 7.364745 23 6 0 1.008697 5.522720 8.872142 24 6 0 1.323627 6.765054 9.351146 25 6 0 0.953267 7.318335 10.667582 26 6 0 0.296688 6.535748 11.626977 27 6 0 -0.052226 7.069681 12.857080 28 6 0 0.257820 8.404625 13.144257 29 6 0 0.916792 9.196107 12.197391 30 6 0 1.260036 8.651450 10.969019 31 6 0 -0.101503 8.963303 14.419597 32 1 0 4.187653 5.672933 0.398124 33 1 0 6.011205 8.818552 2.437632 34 1 0 0.834444 6.458563 4.722442 35 1 0 -0.485728 10.427485 4.555653 36 1 0 3.702641 8.371870 6.689582 37 1 0 0.444536 4.734086 9.347998 38 1 0 0.058079 5.498486 11.419005 39 1 0 -0.559851 6.460591 13.596355 40 1 0 1.154633 10.228789 12.426618 41 1 0 1.769862 9.255002 10.227736 42 1 0 5.325967 8.148619 4.820294 43 1 0 5.584725 6.391741 4.943915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944135 5.281370 0.000000 4 O 2.826290 4.926275 4.195813 0.000000 5 H 3.701072 5.052039 4.280254 0.977940 0.000000 6 N 7.612964 7.009752 3.892742 4.855220 4.167975 7 N 5.593323 5.935845 3.868872 2.772922 1.977159 8 N 5.646173 6.167150 2.860244 2.972004 2.558036 9 N 2.567007 5.627148 5.366925 4.194004 5.144412 10 N 9.353216 11.721579 12.331476 11.738813 12.701507 11 C 6.848696 6.463021 4.317268 4.051946 3.210961 12 C 6.916544 6.804200 2.896339 4.281139 3.816742 13 C 4.688308 6.136480 2.741178 2.421635 2.518685 14 C 3.349094 4.910746 2.960923 1.379207 1.911670 15 C 3.677583 3.695096 2.419886 2.480534 2.911974 16 C 3.537487 2.338462 3.597725 2.802926 3.116061 17 C 4.643946 1.341820 3.985704 4.126963 4.327980 18 C 5.576414 2.406878 3.566712 5.044962 5.287288 19 C 5.777145 3.573087 2.345619 4.841382 5.065563 20 C 5.095781 4.064032 1.349322 3.786295 4.021754 21 C 2.868061 4.865418 3.264359 2.399388 3.203692 22 C 1.743723 5.002524 4.686033 2.898316 3.849623 23 C 1.714043 5.961960 7.069049 4.493982 5.398891 24 C 2.543265 6.132769 6.680399 4.928476 5.885574 25 C 3.989075 7.155862 7.742118 6.384726 7.345213 26 C 4.700823 8.031051 9.076305 7.346849 8.293330 27 C 6.077127 9.116240 10.127330 8.681970 9.635341 28 C 6.764194 9.414190 10.021182 9.154210 10.116625 29 C 6.302412 8.691363 8.839357 8.413464 9.367189 30 C 4.985999 7.546000 7.619327 7.027900 7.980534 31 C 8.197745 10.675925 11.285578 10.585179 11.547821 32 H 7.361104 6.708667 5.274271 4.631725 3.697839 33 H 7.418476 7.315562 2.690396 4.966930 4.657329 34 H 2.936915 2.588792 4.475317 2.435110 2.754828 35 H 6.191811 2.679671 4.498745 6.012902 6.305322 36 H 3.745139 5.611297 3.076964 3.328999 4.065006 37 H 2.444188 6.548956 8.099282 5.260865 6.108045 38 H 4.422164 8.039807 9.404656 7.197953 8.111703 39 H 6.774819 9.877798 11.140649 9.474518 10.415005 40 H 7.130231 9.172963 8.990644 9.035296 9.972277 41 H 4.923370 7.130951 6.698749 6.582938 7.508861 42 H 5.270645 6.515584 2.260391 3.356442 3.554381 43 H 4.715418 6.956774 3.797984 2.586354 2.717183 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182203 6.613900 6.142413 0.000000 10 N 15.680047 14.229090 13.668386 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811434 15.412539 12 C 1.322241 2.198673 1.340958 7.190857 14.595484 13 C 3.609401 2.432178 1.454939 4.901297 12.349230 14 C 4.488286 2.864757 2.437915 3.775628 11.377428 15 C 4.915905 3.692445 3.264301 3.600560 10.978865 16 C 5.555909 4.181570 4.192941 4.008585 11.112788 17 C 6.123551 5.110284 5.112437 4.808314 11.351989 18 C 6.363760 5.765518 5.467859 5.079990 11.220482 19 C 5.578551 5.239548 4.671432 5.041918 11.450253 20 C 4.687425 4.162796 3.462844 4.531842 11.493575 21 C 5.775348 4.322373 3.753823 2.410076 9.955271 22 C 7.085219 5.388957 5.041857 1.300434 8.874884 23 C 9.194640 7.251491 7.177756 2.308168 7.766556 24 C 9.301664 7.561659 7.250200 1.377874 6.863503 25 C 10.628409 8.974013 8.577672 2.459861 5.388406 26 C 11.808492 10.036387 9.746060 3.743069 4.831445 27 C 13.042415 11.337997 10.981150 4.881149 3.508998 28 C 13.212791 11.681954 11.180687 5.072637 2.595990 29 C 12.180105 10.794347 10.188604 4.225118 3.509229 30 C 10.852350 9.419866 8.847123 2.838786 4.832690 31 C 14.573935 13.090491 12.553261 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564646 16.168204 33 H 2.153088 3.226285 2.128823 7.334004 14.511171 34 H 5.897459 4.200919 4.476123 4.095995 11.191084 35 H 7.402279 6.849376 6.548350 5.492577 10.938529 36 H 6.015912 4.868403 4.027417 2.570611 9.722509 37 H 10.054412 8.028787 8.069413 3.351693 7.732167 38 H 11.851323 9.951099 9.796710 4.099395 5.634642 39 H 13.955149 12.179145 11.887657 5.847077 3.488646 40 H 12.498570 11.270180 10.563901 4.858562 3.489128 41 H 10.072761 8.790652 8.116359 2.463712 5.650719 42 H 3.931998 3.305296 2.070177 4.945708 12.132618 43 H 4.146389 2.796511 2.086431 5.127212 12.455693 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622934 1.516484 0.000000 15 C 4.630257 4.123148 2.682660 1.560879 0.000000 16 C 5.026575 5.057904 3.890904 2.586400 1.481531 17 C 5.719067 5.739074 4.980647 3.820041 2.454194 18 C 6.263798 5.854455 5.294666 4.365484 2.817868 19 C 5.707067 4.908006 4.480966 3.867355 2.423159 20 C 4.783790 3.852653 3.153199 2.665935 1.471835 21 C 5.472011 4.789840 2.596755 1.469787 1.577284 22 C 6.610817 6.175827 3.881170 2.616054 2.671884 23 C 8.507178 8.406354 6.082098 4.783935 4.869878 24 C 8.797544 8.378421 6.036688 4.829443 4.723292 25 C 10.196596 9.648366 7.316130 6.184786 5.964244 26 C 11.282985 10.873947 8.500937 7.331653 7.179926 27 C 12.574872 12.065500 9.705338 8.582918 8.358568 28 C 12.881695 12.164970 9.877322 8.846301 8.505863 29 C 11.953040 11.092764 8.887775 7.932501 7.518593 30 C 10.587872 9.788090 7.558140 6.561159 6.185742 31 C 14.280691 13.503680 11.239657 10.244333 9.867908 32 H 1.080353 3.137420 4.463948 4.873998 5.392679 33 H 3.152722 1.080371 2.872471 4.071827 4.445256 34 H 5.138992 5.499975 4.171091 2.766607 2.224232 35 H 7.326296 6.901990 6.326200 5.358620 3.800603 36 H 5.939905 4.879440 2.758618 2.181525 2.210483 37 H 9.280008 9.329198 7.023241 5.722630 5.843324 38 H 11.212590 10.991864 8.604122 7.386372 7.348656 39 H 13.428759 13.007793 10.623965 9.478304 9.295951 40 H 12.381847 11.370859 9.270641 8.414840 7.923515 41 H 9.910545 8.973174 6.840444 5.934967 5.484294 42 H 4.145061 2.665479 1.087030 2.177596 2.911980 43 H 3.901818 3.166319 1.093321 2.117278 3.552907 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758797 2.369144 1.346056 0.000000 20 C 2.442441 2.733731 2.358455 1.332723 0.000000 21 C 2.635684 3.734903 4.063554 3.637924 2.650374 22 C 3.088570 4.138864 4.660621 4.591128 3.875184 23 C 4.716141 5.576489 6.321710 6.624426 6.135230 24 C 4.820853 5.567733 6.005721 6.185709 5.770220 25 C 6.076384 6.648147 6.898152 7.102440 6.836199 26 C 7.140160 7.693554 8.057456 8.377658 8.136426 27 C 8.348467 8.798847 9.029523 9.349395 9.199766 28 C 8.633483 8.990433 8.995491 9.219165 9.149811 29 C 7.788446 8.125128 7.983382 8.086680 8.024899 30 C 6.478308 6.915304 6.869520 6.946732 6.785764 31 C 9.999500 10.284590 10.206334 10.434183 10.433334 32 H 5.545080 6.156688 6.827342 6.427625 5.617470 33 H 5.554119 6.156264 6.029443 4.912791 3.902665 34 H 1.082993 2.110134 3.400636 3.841540 3.432882 35 H 3.304130 2.190353 1.088585 2.162414 3.331265 36 H 3.477796 4.390888 4.382158 3.706137 2.727279 37 H 5.538451 6.342137 7.176915 7.585782 7.140506 38 H 7.184630 7.807568 8.355275 8.744783 8.444594 39 H 9.206309 9.654291 9.957064 10.338390 10.192646 40 H 8.290634 8.543252 8.221453 8.237845 8.248033 41 H 5.938984 6.356878 6.161883 6.097026 5.930170 42 H 4.315947 5.255400 5.274473 4.259527 2.958181 43 H 4.670289 5.864438 6.283182 5.523944 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100866 4.723361 3.020314 2.507308 1.401420 27 C 7.285647 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488296 5.517893 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774787 2.485970 1.400774 31 C 8.831519 7.726770 6.621511 5.705478 4.230375 32 H 6.297424 7.325424 9.051923 9.463190 10.891757 33 H 5.004956 6.456879 8.791503 8.601564 9.775759 34 H 2.958485 3.054351 4.257485 4.664562 6.008163 35 H 4.881873 5.286459 6.702396 6.299517 7.006654 36 H 1.085501 2.132697 4.487601 3.914778 4.949089 37 H 4.931515 3.482873 1.080120 2.213062 2.945921 38 H 6.298213 4.843581 2.718598 2.735297 2.162833 39 H 8.231057 6.870102 5.065385 4.654244 3.406311 40 H 6.949403 6.155283 5.899380 4.635143 3.406685 41 H 4.468923 3.733059 4.043134 2.677195 2.147317 42 H 2.751393 4.143583 6.477009 6.201741 7.348514 43 H 3.087602 4.117349 6.093127 6.141661 7.420872 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915167 13.234540 13.615051 12.741035 11.366016 33 H 11.059428 12.181487 12.161603 11.015828 9.766580 34 H 6.925875 8.205606 8.662945 7.960891 6.633973 35 H 8.109342 8.965292 8.854883 7.866354 6.879917 36 H 6.272937 7.337081 7.316467 6.227060 4.935389 37 H 2.908882 4.244459 5.283872 5.315232 4.317232 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615447 9.730313 9.748846 8.657922 7.388602 43 H 8.523344 9.739250 9.983648 9.070114 7.753134 31 32 33 34 35 31 C 0.000000 32 H 15.027477 0.000000 33 H 13.451900 4.168915 0.000000 34 H 10.059052 5.528196 6.130967 0.000000 35 H 9.979421 7.856927 7.020314 4.186049 0.000000 36 H 8.635649 6.863085 4.858813 3.969501 5.130462 37 H 6.626126 9.746414 9.768512 4.951930 7.499783 38 H 4.586281 11.770456 11.275088 6.809438 8.467370 39 H 2.674206 14.048220 13.162668 8.982783 9.872995 40 H 2.674191 13.215131 11.196200 8.583208 8.042535 41 H 4.599868 10.737700 8.880608 6.245266 6.215701 42 H 11.057475 5.194263 2.568159 4.799963 6.248125 43 H 11.346129 4.809647 3.514648 4.755911 7.299889 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626207 2.241145 0.000000 39 H 8.338185 4.694481 2.459336 0.000000 40 H 6.546302 6.338289 4.959182 4.301983 0.000000 41 H 4.127238 4.792610 4.296595 4.958213 2.482307 42 H 2.485813 7.482480 8.849680 10.701006 8.920947 43 H 3.241991 6.968881 8.559703 10.612505 9.504709 41 42 43 41 H 0.000000 42 H 6.565851 0.000000 43 H 7.118301 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277763 0.0637781 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3977332994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000017 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1155 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000091 -0.000001108 2 9 0.000000084 0.000001412 -0.000000121 3 9 0.000000273 0.000001280 0.000001049 4 8 -0.000000037 0.000001040 -0.000000555 5 1 0.000000195 0.000001293 -0.000001047 6 7 0.000000290 0.000002418 0.000000223 7 7 0.000000305 0.000001895 -0.000000550 8 7 0.000000412 0.000001652 0.000000050 9 7 -0.000000143 -0.000000761 0.000000018 10 7 -0.000000471 -0.000003769 0.000000635 11 6 0.000000406 0.000002546 -0.000000628 12 6 0.000000164 0.000002012 0.000000360 13 6 0.000000042 0.000000991 -0.000000067 14 6 0.000000356 0.000000563 -0.000000215 15 6 -0.000000202 0.000000999 0.000000180 16 6 0.000000202 0.000000952 -0.000000039 17 6 0.000000399 0.000001447 0.000000338 18 6 0.000000046 0.000000896 0.000000813 19 6 0.000000349 0.000001564 0.000001080 20 6 0.000000364 0.000000908 0.000000865 21 6 -0.000000013 0.000000149 0.000000028 22 6 -0.000000154 -0.000000275 -0.000000299 23 6 -0.000000238 -0.000000749 -0.000001015 24 6 -0.000000111 -0.000000992 -0.000000420 25 6 -0.000000275 -0.000001616 -0.000000194 26 6 -0.000000333 -0.000001973 -0.000000544 27 6 -0.000000359 -0.000002532 -0.000000434 28 6 -0.000000403 -0.000002713 0.000000276 29 6 -0.000000325 -0.000002390 0.000000691 30 6 -0.000000276 -0.000001747 0.000000375 31 6 -0.000000447 -0.000003139 0.000000430 32 1 0.000000407 0.000002810 -0.000000719 33 1 0.000000327 0.000001834 0.000000757 34 1 0.000000111 0.000001053 -0.000000549 35 1 0.000000223 0.000001190 0.000001012 36 1 0.000000111 0.000000039 0.000000407 37 1 -0.000000243 -0.000001034 -0.000001344 38 1 -0.000000371 -0.000001981 -0.000001095 39 1 -0.000000482 -0.000002890 -0.000000686 40 1 -0.000000239 -0.000002400 0.000001109 41 1 -0.000000146 -0.000001482 0.000000736 42 1 0.000000140 0.000000852 0.000000463 43 1 0.000000116 0.000000739 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003769 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000067 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 65 DE= 4.73D-11 DEPred=-2.53D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00006 0.00153 0.00273 0.00386 0.00844 Eigenvalues --- 0.01196 0.01493 0.01554 0.01720 0.01787 Eigenvalues --- 0.01809 0.01877 0.01986 0.02016 0.02076 Eigenvalues --- 0.02099 0.02145 0.02157 0.02177 0.02186 Eigenvalues --- 0.02204 0.02206 0.02220 0.02246 0.02382 Eigenvalues --- 0.02472 0.02505 0.02534 0.02578 0.02729 Eigenvalues --- 0.03238 0.03606 0.04333 0.05171 0.05754 Eigenvalues --- 0.05897 0.05971 0.06686 0.06738 0.07372 Eigenvalues --- 0.08233 0.08490 0.09199 0.09930 0.12466 Eigenvalues --- 0.12908 0.14796 0.15811 0.15865 0.15985 Eigenvalues --- 0.16001 0.16004 0.16009 0.16032 0.16136 Eigenvalues --- 0.16417 0.16990 0.18123 0.20050 0.21102 Eigenvalues --- 0.21992 0.22430 0.22811 0.22876 0.23718 Eigenvalues --- 0.23952 0.24212 0.24655 0.24754 0.24940 Eigenvalues --- 0.25101 0.26005 0.27019 0.27193 0.28247 Eigenvalues --- 0.29868 0.30194 0.30702 0.31613 0.32692 Eigenvalues --- 0.33293 0.34142 0.34358 0.34566 0.34975 Eigenvalues --- 0.35022 0.35213 0.35276 0.35363 0.35427 Eigenvalues --- 0.35458 0.35528 0.35599 0.35683 0.35934 Eigenvalues --- 0.36128 0.36240 0.37259 0.40451 0.42072 Eigenvalues --- 0.42525 0.43394 0.45776 0.45893 0.46628 Eigenvalues --- 0.46683 0.47909 0.48211 0.49612 0.50411 Eigenvalues --- 0.50976 0.51204 0.52178 0.52358 0.53741 Eigenvalues --- 0.55295 0.55972 0.56993 0.59046 0.62364 Eigenvalues --- 0.65212 0.67901 1.29976 Eigenvalue 1 is 5.71D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50324 0.49884 0.48131 0.47691 0.06242 D83 D90 D4 D99 D76 1 0.06196 0.05805 -0.04994 -0.04871 -0.04477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.36699833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13833 0.86167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94963 0.00000 0.00001 -0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 0.00000 -0.00000 2.77750 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 0.00000 -0.00000 2.78137 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 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D55 -2.48405 -0.00000 -0.00002 0.00001 -0.00000 -2.48406 D56 0.52025 -0.00000 -0.00001 0.00001 -0.00000 0.52024 D57 1.22967 -0.00000 -0.00003 0.00002 -0.00001 1.22966 D58 -2.04922 -0.00000 -0.00002 0.00001 -0.00001 -2.04922 D59 -0.20643 -0.00000 -0.00001 0.00001 -0.00000 -0.20643 D60 -2.55847 -0.00000 -0.00001 0.00001 -0.00000 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 0.00000 -0.00000 -0.20998 D65 -0.02280 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50814 -0.00000 -0.00001 0.00001 -0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00001 0.00001 -0.00000 -2.43521 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65591 0.00000 0.00001 -0.00001 0.00000 2.65591 D73 2.74660 -0.00000 0.00001 -0.00001 0.00000 2.74660 D74 -0.25213 0.00000 0.00000 -0.00000 0.00000 -0.25213 D75 -0.11290 -0.00000 -0.00002 0.00004 0.00001 -0.11288 D76 3.01546 -0.00000 -0.00002 0.00004 0.00001 3.01547 D77 1.20665 -0.00000 -0.00002 0.00003 0.00001 1.20666 D78 -1.94818 -0.00000 -0.00002 0.00003 0.00001 -1.94817 D79 -2.73018 -0.00000 -0.00002 0.00003 0.00001 -2.73017 D80 0.39818 -0.00000 -0.00002 0.00003 0.00001 0.39819 D81 0.00818 0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13941 0.00000 0.00001 -0.00001 -0.00000 -3.13941 D83 -3.13235 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D85 -3.05915 -0.00000 -0.00002 -0.00001 -0.00003 -3.05918 D86 0.08376 -0.00000 -0.00002 -0.00001 -0.00003 0.08373 D87 0.08869 -0.00000 -0.00002 -0.00001 -0.00003 0.08866 D88 -3.05159 -0.00000 -0.00002 -0.00001 -0.00003 -3.05162 D89 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 -0.00000 0.00000 -0.00000 0.01190 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-1.724105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646432 5.301124 7.296661 2 9 0 -1.111863 7.921403 3.842795 3 9 0 3.888650 9.620258 3.883412 4 8 0 3.115102 5.624576 4.903695 5 1 0 3.257127 5.387646 3.965579 6 7 0 5.256314 7.457117 0.950199 7 7 0 4.349477 6.053200 2.457944 8 7 0 4.951244 7.088507 3.082077 9 7 0 2.054205 7.542682 8.479312 10 7 0 -0.390834 9.413308 15.446639 11 6 0 4.555676 6.320196 1.180912 12 6 0 5.483427 7.914724 2.169763 13 6 0 4.939484 7.173646 4.534475 14 6 0 3.539722 6.927058 5.063230 15 6 0 2.419482 8.005458 4.927354 16 6 0 1.063567 7.509364 4.595214 17 6 0 0.117141 8.360186 4.155044 18 6 0 0.345668 9.791509 4.256761 19 6 0 1.633309 10.180020 4.202842 20 6 0 2.658833 9.344513 4.365267 21 6 0 3.075414 7.577876 6.296570 22 6 0 2.296074 6.917879 7.364750 23 6 0 1.008720 5.522711 8.872150 24 6 0 1.323638 6.765051 9.351149 25 6 0 0.953270 7.318334 10.667582 26 6 0 0.296665 6.535756 11.626966 27 6 0 -0.052256 7.069691 12.857065 28 6 0 0.257809 8.404630 13.144250 29 6 0 0.916807 9.196103 12.197395 30 6 0 1.260057 8.651444 10.969026 31 6 0 -0.101521 8.963310 14.419587 32 1 0 4.187635 5.672937 0.398120 33 1 0 6.011182 8.818564 2.437620 34 1 0 0.834449 6.458560 4.722457 35 1 0 -0.485728 10.427479 4.555657 36 1 0 3.702653 8.371869 6.689582 37 1 0 0.444567 4.734074 9.348008 38 1 0 0.058037 5.498500 11.418987 39 1 0 -0.559901 6.460609 13.596332 40 1 0 1.154662 10.228781 12.426628 41 1 0 1.769903 9.254989 10.227752 42 1 0 5.325974 8.148618 4.820287 43 1 0 5.584730 6.391740 4.943904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138408 0.000000 3 F 5.944134 5.281372 0.000000 4 O 2.826288 4.926272 4.195811 0.000000 5 H 3.701071 5.052036 4.280254 0.977940 0.000000 6 N 7.612959 7.009733 3.892740 4.855216 4.167971 7 N 5.593322 5.935842 3.868879 2.772922 1.977158 8 N 5.646171 6.167145 2.860246 2.972003 2.558034 9 N 2.567007 5.627139 5.366918 4.194004 5.144412 10 N 9.353216 11.721555 12.331465 11.738814 12.701508 11 C 6.848693 6.463009 4.317272 4.051944 3.210958 12 C 6.916539 6.804184 2.896334 4.281135 3.816738 13 C 4.688305 6.136478 2.741176 2.421634 2.518683 14 C 3.349093 4.910745 2.960920 1.379208 1.911671 15 C 3.677587 3.695096 2.419886 2.480534 2.911975 16 C 3.537495 2.338462 3.597726 2.802924 3.116060 17 C 4.643958 1.341820 3.985705 4.126961 4.327978 18 C 5.576427 2.406878 3.566712 5.044960 5.287285 19 C 5.777154 3.573087 2.345619 4.841381 5.065562 20 C 5.095785 4.064033 1.349322 3.786294 4.021753 21 C 2.868060 4.865419 3.264355 2.399387 3.203692 22 C 1.743722 5.002525 4.686028 2.898315 3.849622 23 C 1.714043 5.961963 7.069045 4.493981 5.398890 24 C 2.543265 6.132762 6.680392 4.928476 5.885574 25 C 3.989075 7.155849 7.742110 6.384727 7.345213 26 C 4.700823 8.031020 9.076296 7.346851 8.293331 27 C 6.077127 9.116208 10.127319 8.681971 9.635342 28 C 6.764194 9.414169 10.021172 9.154211 10.116625 29 C 6.302413 8.691358 8.839348 8.413464 9.367189 30 C 4.986000 7.546000 7.619319 7.027899 7.980534 31 C 8.197745 10.675902 11.285567 10.585179 11.547821 32 H 7.361102 6.708656 5.274277 4.631724 3.697837 33 H 7.418471 7.315544 2.690385 4.966927 4.657325 34 H 2.936921 2.588792 4.475318 2.435109 2.754830 35 H 6.191828 2.679671 4.498745 6.012902 6.305321 36 H 3.745138 5.611299 3.076957 3.328998 4.065006 37 H 2.444187 6.548962 8.099279 5.260863 6.108043 38 H 4.422164 8.039764 9.404647 7.197957 8.111705 39 H 6.774818 9.877756 11.140638 9.474521 10.415006 40 H 7.130231 9.172966 8.990636 9.035295 9.972276 41 H 4.923371 7.130967 6.698743 6.582936 7.508860 42 H 5.270643 6.515586 2.260389 3.356442 3.554380 43 H 4.715411 6.956771 3.797981 2.586352 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613902 6.142415 0.000000 10 N 15.680043 14.229092 13.668391 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811432 15.412536 12 C 1.322241 2.198673 1.340958 7.190854 14.595483 13 C 3.609401 2.432178 1.454939 4.901302 12.349239 14 C 4.488282 2.864759 2.437915 3.775628 11.377429 15 C 4.915898 3.692449 3.264302 3.600554 10.978856 16 C 5.555898 4.181572 4.192939 4.008577 11.112772 17 C 6.123533 5.110283 5.112433 4.808307 11.351970 18 C 6.363740 5.765517 5.467855 5.079986 11.220465 19 C 5.578534 5.239549 4.671430 5.041914 11.450239 20 C 4.687415 4.162800 3.462844 4.531836 11.493564 21 C 5.775344 4.322375 3.753824 2.410076 9.955272 22 C 7.085214 5.388958 5.041858 1.300434 8.874885 23 C 9.194634 7.251491 7.177755 2.308168 7.766556 24 C 9.301659 7.561660 7.250201 1.377874 6.863503 25 C 10.628405 8.974015 8.577675 2.459861 5.388406 26 C 11.808488 10.036390 9.746065 3.743070 4.831445 27 C 13.042411 11.337999 10.981155 4.881150 3.508997 28 C 13.212787 11.681957 11.180691 5.072637 2.595990 29 C 12.180099 10.794349 10.188605 4.225118 3.509229 30 C 10.852344 9.419867 8.847124 2.838785 4.832691 31 C 14.573930 13.090494 12.553265 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564644 16.168199 33 H 2.153088 3.226285 2.128824 7.334002 14.511172 34 H 5.897452 4.200923 4.476124 4.095984 11.191065 35 H 7.402258 6.849374 6.548347 5.492575 10.938512 36 H 6.015909 4.868405 4.027418 2.570615 9.722514 37 H 10.054406 8.028786 8.069411 3.351693 7.732168 38 H 11.851321 9.951103 9.796718 4.099397 5.634641 39 H 13.955145 12.179148 11.887664 5.847079 3.488646 40 H 12.498564 11.270181 10.563901 4.858560 3.489129 41 H 10.072755 8.790652 8.116357 2.463710 5.650720 42 H 3.931998 3.305297 2.070177 4.945715 12.132629 43 H 4.146393 2.796508 2.086430 5.127220 12.455709 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622930 1.516484 0.000000 15 C 4.630255 4.123142 2.682662 1.560880 0.000000 16 C 5.026570 5.057894 3.890904 2.586399 1.481531 17 C 5.719057 5.739059 4.980646 3.820041 2.454194 18 C 6.263787 5.854438 5.294665 4.365484 2.817868 19 C 5.707059 4.907991 4.480966 3.867355 2.423160 20 C 4.783788 3.852644 3.153200 2.665934 1.471835 21 C 5.472010 4.789836 2.596756 1.469787 1.577284 22 C 6.610815 6.175824 3.881171 2.616054 2.671882 23 C 8.507175 8.406350 6.082099 4.783935 4.869877 24 C 8.797542 8.378418 6.036691 4.829443 4.723288 25 C 10.196593 9.648364 7.316136 6.184787 5.964238 26 C 11.282983 10.873948 8.500948 7.331655 7.179915 27 C 12.574870 12.065500 9.705349 8.582920 8.358557 28 C 12.881692 12.164969 9.877330 8.846302 8.505854 29 C 11.953038 11.092761 8.887779 7.932500 7.518588 30 C 10.587870 9.788086 7.558142 6.561158 6.185738 31 C 14.280688 13.503679 11.239665 10.244334 9.867899 32 H 1.080353 3.137420 4.463948 4.873998 5.392678 33 H 3.152722 1.080371 2.872471 4.071822 4.445248 34 H 5.138990 5.499968 4.171091 2.766608 2.224232 35 H 7.326284 6.901973 6.326200 5.358622 3.800604 36 H 5.939904 4.879437 2.758619 2.181524 2.210482 37 H 9.280004 9.329193 7.023240 5.722630 5.843324 38 H 11.212588 10.991867 8.604136 7.386377 7.348644 39 H 13.428757 13.007795 10.623978 9.478307 9.295938 40 H 12.381844 11.370855 9.270642 8.414839 7.923512 41 H 9.910543 8.973168 6.840441 5.934965 5.484295 42 H 4.145062 2.665478 1.087030 2.177597 2.911984 43 H 3.901818 3.166323 1.093321 2.117277 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758797 2.369144 1.346056 0.000000 20 C 2.442441 2.733731 2.358455 1.332723 0.000000 21 C 2.635685 3.734905 4.063558 3.637927 2.650374 22 C 3.088569 4.138865 4.660625 4.591131 3.875183 23 C 4.716140 5.576492 6.321716 6.624430 6.135229 24 C 4.820846 5.567728 6.005719 6.185707 5.770216 25 C 6.076373 6.648136 6.898144 7.102433 6.836192 26 C 7.140139 7.693529 8.057434 8.377643 8.136414 27 C 8.348447 8.798821 9.029500 9.349378 9.199753 28 C 8.633468 8.990417 8.995478 9.219154 9.149801 29 C 7.788439 8.125124 7.983381 8.086678 8.024894 30 C 6.478304 6.915304 6.869523 6.946733 6.785761 31 C 9.999485 10.284572 10.206318 10.434170 10.433323 32 H 5.545076 6.156679 6.827332 6.427619 5.617469 33 H 5.554108 6.156247 6.029424 4.912773 3.902652 34 H 1.082993 2.110134 3.400636 3.841541 3.432883 35 H 3.304130 2.190353 1.088585 2.162414 3.331265 36 H 3.477796 4.390890 4.382162 3.706140 2.727277 37 H 5.538452 6.342143 7.176923 7.585788 7.140507 38 H 7.184605 7.807536 8.355246 8.744762 8.444580 39 H 9.206284 9.654258 9.957034 10.338368 10.192630 40 H 8.290631 8.543255 8.221460 8.237848 8.248030 41 H 5.938989 6.356892 6.161901 6.097039 5.930172 42 H 4.315949 5.255401 5.274476 4.259531 2.958184 43 H 4.670288 5.864436 6.283181 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100867 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488295 5.517893 4.955755 3.765188 2.422328 30 C 5.126393 4.131511 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297423 7.325422 9.051920 9.463187 10.891753 33 H 5.004952 6.456875 8.791499 8.601562 9.775758 34 H 2.958484 3.054347 4.257481 4.664551 6.008148 35 H 4.881880 5.286466 6.702405 6.299518 7.006648 36 H 1.085501 2.132698 4.487602 3.914781 4.949093 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298216 4.843582 2.718596 2.735298 2.162834 39 H 8.231058 6.870103 5.065384 4.654244 3.406311 40 H 6.949402 6.155283 5.899381 4.635143 3.406685 41 H 4.468921 3.733058 4.043136 2.677195 2.147317 42 H 2.751396 4.143586 6.477011 6.201747 7.348522 43 H 3.087603 4.117350 6.093127 6.141667 7.420882 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455544 1.437959 2.455467 3.722570 32 H 11.915162 13.234535 13.615047 12.741032 11.366013 33 H 11.059431 12.181489 12.161603 11.015825 9.766576 34 H 6.925852 8.205583 8.662927 7.960881 6.633966 35 H 8.109319 8.965267 8.854869 7.866356 6.879925 36 H 6.272944 7.337087 7.316472 6.227062 4.935390 37 H 2.908880 4.244458 5.283873 5.315235 4.317234 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615461 9.730326 9.748857 8.657927 7.388606 43 H 8.523362 9.739268 9.983661 9.070121 7.753138 31 32 33 34 35 31 C 0.000000 32 H 15.027473 0.000000 33 H 13.451900 4.168916 0.000000 34 H 10.059033 5.528195 6.130960 0.000000 35 H 9.979405 7.856915 7.020294 4.186049 0.000000 36 H 8.635653 6.863085 4.858809 3.969499 5.130468 37 H 6.626128 9.746410 9.768507 4.951928 7.499796 38 H 4.586280 11.770451 11.275093 6.809409 8.467339 39 H 2.674206 14.048214 13.162672 8.982754 9.872961 40 H 2.674191 13.215129 11.196195 8.583202 8.042546 41 H 4.599868 10.737699 8.880601 6.245267 6.215727 42 H 11.057486 5.194263 2.568158 4.799965 6.248129 43 H 11.346144 4.809647 3.514655 4.755909 7.299890 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626216 2.241140 0.000000 39 H 8.338193 4.694479 2.459335 0.000000 40 H 6.546302 6.338292 4.959182 4.301983 0.000000 41 H 4.127235 4.792613 4.296596 4.958213 2.482307 42 H 2.485816 7.482480 8.849697 10.701022 8.920950 43 H 3.241993 6.968878 8.559726 10.612527 9.504711 41 42 43 41 H 0.000000 42 H 6.565849 0.000000 43 H 7.118297 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277769 0.0637782 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3981631246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000032 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3321 2643. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000159 -0.000000150 -0.000001137 2 9 0.000000213 0.000001485 -0.000000086 3 9 0.000000324 0.000001372 0.000001015 4 8 0.000000105 0.000001135 -0.000000628 5 1 0.000000185 0.000001296 -0.000000959 6 7 0.000000522 0.000002560 0.000000222 7 7 0.000000151 0.000001845 -0.000000625 8 7 0.000000229 0.000001795 0.000000133 9 7 -0.000000016 -0.000000792 -0.000000053 10 7 -0.000000435 -0.000003733 0.000000608 11 6 0.000000428 0.000002556 -0.000000337 12 6 0.000000250 0.000001821 -0.000000023 13 6 0.000000081 0.000000960 0.000000020 14 6 -0.000000016 0.000000216 -0.000000155 15 6 0.000000275 0.000001200 0.000000184 16 6 0.000000157 0.000001063 -0.000000026 17 6 0.000000181 0.000001128 0.000000251 18 6 0.000000243 0.000001150 0.000000844 19 6 0.000000385 0.000001521 0.000001076 20 6 -0.000000014 0.000000742 0.000000876 21 6 -0.000000039 0.000000253 -0.000000192 22 6 -0.000000050 -0.000000160 -0.000000192 23 6 -0.000000184 -0.000000771 -0.000001081 24 6 -0.000000220 -0.000001002 -0.000000299 25 6 -0.000000305 -0.000001634 -0.000000186 26 6 -0.000000255 -0.000001989 -0.000000692 27 6 -0.000000381 -0.000002647 -0.000000364 28 6 -0.000000350 -0.000002788 0.000000152 29 6 -0.000000244 -0.000002236 0.000000473 30 6 -0.000000299 -0.000001799 0.000000383 31 6 -0.000000586 -0.000003119 0.000000742 32 1 0.000000410 0.000002827 -0.000000695 33 1 0.000000298 0.000001845 0.000000819 34 1 0.000000114 0.000001039 -0.000000584 35 1 0.000000197 0.000001135 0.000001040 36 1 0.000000041 -0.000000002 0.000000500 37 1 -0.000000252 -0.000001034 -0.000001341 38 1 -0.000000312 -0.000001948 -0.000001053 39 1 -0.000000435 -0.000002884 -0.000000626 40 1 -0.000000307 -0.000002384 0.000001128 41 1 -0.000000196 -0.000001458 0.000000698 42 1 0.000000101 0.000000840 0.000000466 43 1 0.000000167 0.000000746 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 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 0.000000496 RMS 0.000000091 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 66 DE= 4.55D-13 DEPred=-1.72D-12 R=-2.64D-01 Trust test=-2.64D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00140 0.00232 0.00316 0.00815 Eigenvalues --- 0.01127 0.01457 0.01549 0.01665 0.01734 Eigenvalues --- 0.01809 0.01883 0.01988 0.02002 0.02077 Eigenvalues --- 0.02100 0.02139 0.02146 0.02164 0.02187 Eigenvalues --- 0.02196 0.02206 0.02220 0.02247 0.02364 Eigenvalues --- 0.02454 0.02513 0.02531 0.02565 0.02740 Eigenvalues --- 0.03245 0.03531 0.04330 0.05071 0.05738 Eigenvalues --- 0.05840 0.05947 0.06681 0.06745 0.07372 Eigenvalues --- 0.07647 0.08448 0.09098 0.09607 0.12265 Eigenvalues --- 0.12848 0.14035 0.15744 0.15883 0.15984 Eigenvalues --- 0.15991 0.16001 0.16007 0.16033 0.16113 Eigenvalues --- 0.16314 0.16929 0.18126 0.19339 0.21086 Eigenvalues --- 0.22003 0.22356 0.22829 0.22865 0.23747 Eigenvalues --- 0.23947 0.24214 0.24644 0.24720 0.24901 Eigenvalues --- 0.25088 0.25977 0.26734 0.27188 0.28150 Eigenvalues --- 0.29447 0.29769 0.30538 0.31565 0.32619 Eigenvalues --- 0.33278 0.33732 0.34303 0.34545 0.34939 Eigenvalues --- 0.34998 0.35168 0.35271 0.35349 0.35426 Eigenvalues --- 0.35460 0.35531 0.35582 0.35680 0.35921 Eigenvalues --- 0.36126 0.36163 0.37294 0.40420 0.42055 Eigenvalues --- 0.42524 0.43484 0.45625 0.45808 0.46521 Eigenvalues --- 0.46645 0.47806 0.48117 0.49370 0.50054 Eigenvalues --- 0.50718 0.51395 0.51994 0.52213 0.53465 Eigenvalues --- 0.54944 0.55322 0.56924 0.58871 0.61767 Eigenvalues --- 0.64924 0.67282 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.79635570D-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: 0.21309 0.78691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00001 0.00001 2.94965 R22 2.77750 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78137 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51849 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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-0.00003 -0.00003 3.06663 D55 -2.48406 -0.00000 0.00000 -0.00003 -0.00003 -2.48409 D56 0.52024 -0.00000 0.00000 -0.00002 -0.00002 0.52023 D57 1.22966 -0.00000 0.00001 -0.00005 -0.00004 1.22962 D58 -2.04922 -0.00000 0.00001 -0.00003 -0.00003 -2.04925 D59 -0.20643 0.00000 0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55847 -0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 0.00000 -0.00001 -0.00001 -0.20999 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 0.00000 -0.00001 -0.00001 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00002 -0.00002 0.50812 D69 0.50614 -0.00000 0.00000 -0.00001 -0.00001 0.50613 D70 -2.43521 -0.00000 0.00000 -0.00002 -0.00002 -2.43523 D71 -0.27040 0.00000 -0.00000 0.00001 0.00001 -0.27039 D72 2.65591 0.00000 -0.00000 0.00002 0.00002 2.65593 D73 2.74660 0.00000 -0.00000 0.00002 0.00001 2.74662 D74 -0.25213 -0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11288 -0.00000 -0.00001 -0.00004 -0.00005 -0.11293 D76 3.01547 -0.00000 -0.00001 -0.00004 -0.00005 3.01542 D77 1.20666 0.00000 -0.00001 -0.00003 -0.00004 1.20662 D78 -1.94817 -0.00000 -0.00001 -0.00003 -0.00004 -1.94821 D79 -2.73017 0.00000 -0.00001 -0.00003 -0.00004 -2.73021 D80 0.39819 -0.00000 -0.00001 -0.00003 -0.00004 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13940 D83 -3.13236 -0.00000 0.00000 -0.00000 0.00000 -3.13235 D84 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05918 0.00000 0.00002 0.00002 0.00004 -3.05914 D86 0.08373 0.00000 0.00002 0.00001 0.00004 0.08376 D87 0.08866 0.00000 0.00002 0.00001 0.00004 0.08870 D88 -3.05162 0.00000 0.00002 0.00001 0.00003 -3.05158 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01190 -0.00000 0.00000 -0.00000 0.00000 0.01191 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00001 -3.13100 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00001 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.229655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646332 5.301163 7.296634 2 9 0 -1.111849 7.921377 3.842663 3 9 0 3.888658 9.620270 3.883454 4 8 0 3.115084 5.624583 4.903705 5 1 0 3.257136 5.387643 3.965596 6 7 0 5.256348 7.457117 0.950232 7 7 0 4.349520 6.053186 2.457972 8 7 0 4.951253 7.088511 3.082108 9 7 0 2.054177 7.542693 8.479315 10 7 0 -0.390713 9.413261 15.446710 11 6 0 4.555733 6.320181 1.180942 12 6 0 5.483430 7.914735 2.169797 13 6 0 4.939470 7.173653 4.534506 14 6 0 3.539700 6.927064 5.063240 15 6 0 2.419458 8.005467 4.927337 16 6 0 1.063556 7.509362 4.595167 17 6 0 0.117143 8.360171 4.154944 18 6 0 0.345659 9.791496 4.256636 19 6 0 1.633300 10.180022 4.202765 20 6 0 2.658817 9.344517 4.365247 21 6 0 3.075368 7.577891 6.296566 22 6 0 2.296019 6.917899 7.364741 23 6 0 1.008639 5.522746 8.872132 24 6 0 1.323598 6.765069 9.351147 25 6 0 0.953261 7.318339 10.667594 26 6 0 0.296686 6.535749 11.626989 27 6 0 -0.052203 7.069672 12.857103 28 6 0 0.257865 8.404608 13.144292 29 6 0 0.916834 9.196092 12.197427 30 6 0 1.260053 8.651447 10.969043 31 6 0 -0.101430 8.963275 14.419645 32 1 0 4.187720 5.672907 0.398148 33 1 0 6.011160 8.818589 2.437658 34 1 0 0.834435 6.458561 4.722424 35 1 0 -0.485758 10.427468 4.555473 36 1 0 3.702601 8.371886 6.689583 37 1 0 0.444467 4.734118 9.347983 38 1 0 0.058061 5.498493 11.419008 39 1 0 -0.559825 6.460580 13.596378 40 1 0 1.154694 10.228769 12.426664 41 1 0 1.769878 9.255000 10.227761 42 1 0 5.325954 8.148625 4.820323 43 1 0 5.584711 6.391748 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944115 5.281380 0.000000 4 O 2.826295 4.926259 4.195813 0.000000 5 H 3.701078 5.052024 4.280268 0.977940 0.000000 6 N 7.612960 7.009680 3.892762 4.855218 4.167972 7 N 5.593337 5.935828 3.868912 2.772931 1.977165 8 N 5.646180 6.167116 2.860256 2.972006 2.558034 9 N 2.567007 5.627225 5.366897 4.194002 5.144415 10 N 9.353216 11.721761 12.331454 11.738810 12.701511 11 C 6.848701 6.462977 4.317308 4.051950 3.210963 12 C 6.916541 6.804132 2.896336 4.281135 3.816736 13 C 4.688319 6.136465 2.741169 2.421634 2.518678 14 C 3.349096 4.910740 2.960916 1.379205 1.911670 15 C 3.677574 3.695094 2.419882 2.480537 2.911984 16 C 3.537470 2.338461 3.597731 2.802920 3.116063 17 C 4.643939 1.341820 3.985709 4.126952 4.327971 18 C 5.576417 2.406876 3.566711 5.044956 5.287280 19 C 5.777150 3.573093 2.345618 4.841387 5.065569 20 C 5.095769 4.064030 1.349323 3.786294 4.021760 21 C 2.868060 4.865430 3.264331 2.399385 3.203692 22 C 1.743722 5.002556 4.686007 2.898316 3.849625 23 C 1.714043 5.962001 7.069025 4.493984 5.398896 24 C 2.543266 6.132850 6.680372 4.928475 5.885578 25 C 3.989075 7.155978 7.742092 6.384724 7.345216 26 C 4.700822 8.031169 9.076280 7.346846 8.293332 27 C 6.077126 9.116380 10.127305 8.681966 9.635343 28 C 6.764194 9.414348 10.021158 9.154208 10.116628 29 C 6.302413 8.691521 8.839333 8.413463 9.367194 30 C 4.986000 7.546139 7.619301 7.027899 7.980540 31 C 8.197745 10.676097 11.285556 10.585176 11.547824 32 H 7.361111 6.708630 5.274321 4.631730 3.697844 33 H 7.418467 7.315482 2.690359 4.966923 4.657320 34 H 2.936886 2.588789 4.475327 2.435106 2.754838 35 H 6.191831 2.679660 4.498744 6.012905 6.305318 36 H 3.745142 5.611313 3.076920 3.328996 4.065003 37 H 2.444188 6.548992 8.099260 5.260868 6.108051 38 H 4.422162 8.039904 9.404631 7.197948 8.111702 39 H 6.774818 9.877936 11.140625 9.474514 10.415005 40 H 7.130232 9.173132 8.990621 9.035296 9.972283 41 H 4.923372 7.131085 6.698722 6.582938 7.508867 42 H 5.270652 6.515578 2.260371 3.356440 3.554376 43 H 4.715437 6.956759 3.797972 2.586353 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182194 6.613909 6.142408 0.000000 10 N 15.680041 14.229098 13.668374 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340959 7.190841 14.595464 13 C 3.609402 2.432176 1.454939 4.901288 12.349207 14 C 4.488282 2.864768 2.437916 3.775625 11.377424 15 C 4.915892 3.692466 3.264302 3.600574 10.978896 16 C 5.555878 4.181580 4.192929 4.008621 11.112863 17 C 6.123488 5.110275 5.112408 4.808384 11.352132 18 C 6.363686 5.765506 5.467828 5.080075 11.220654 19 C 5.578500 5.239554 4.671416 5.041976 11.450365 20 C 4.687405 4.162815 3.462841 4.531855 11.493615 21 C 5.775339 4.322382 3.753821 2.410075 9.955273 22 C 7.085212 5.388968 5.041857 1.300434 8.874885 23 C 9.194635 7.251503 7.177757 2.308168 7.766555 24 C 9.301657 7.561669 7.250196 1.377874 6.863503 25 C 10.628402 8.974023 8.577666 2.459861 5.388406 26 C 11.808484 10.036394 9.746052 3.743069 4.831445 27 C 13.042408 11.338004 10.981141 4.881149 3.508998 28 C 13.212785 11.681963 11.180678 5.072638 2.595990 29 C 12.180099 10.794358 10.188595 4.225120 3.509229 30 C 10.852344 9.419877 8.847116 2.838787 4.832691 31 C 14.573928 13.090500 12.553250 6.477053 1.158031 32 H 2.151782 2.100872 3.128986 8.564657 16.168226 33 H 2.153087 3.226285 2.128823 7.333978 14.511135 34 H 5.897445 4.200940 4.476122 4.096015 11.191137 35 H 7.402197 6.849362 6.548323 5.492697 10.938771 36 H 6.015902 4.868409 4.027414 2.570603 9.722498 37 H 10.054409 8.028800 8.069416 3.351693 7.732165 38 H 11.851315 9.951104 9.796703 4.099394 5.634642 39 H 13.955141 12.179151 11.887647 5.847077 3.488646 40 H 12.498564 11.270192 10.563892 4.858564 3.489128 41 H 10.072755 8.790665 8.116353 2.463714 5.650720 42 H 3.932001 3.305298 2.070178 4.945695 12.132588 43 H 4.146394 2.796496 2.086429 5.127200 12.455653 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537113 0.000000 14 C 4.058679 3.622926 1.516484 0.000000 15 C 4.630264 4.123128 2.682666 1.560886 0.000000 16 C 5.026569 5.057868 3.890899 2.586398 1.481529 17 C 5.719033 5.739011 4.980636 3.820038 2.454192 18 C 6.263757 5.854384 5.294660 4.365487 2.817869 19 C 5.707049 4.907951 4.480968 3.867365 2.423167 20 C 4.783796 3.852624 3.153201 2.665938 1.471833 21 C 5.472013 4.789827 2.596756 1.469786 1.577284 22 C 6.610821 6.175817 3.881170 2.616053 2.671887 23 C 8.507184 8.406346 6.082099 4.783935 4.869878 24 C 8.797550 8.378408 6.036680 4.829440 4.723303 25 C 10.196602 9.648350 7.316117 6.184783 5.964262 26 C 11.282990 10.873932 8.500923 7.331648 7.179942 27 C 12.574878 12.065483 9.705320 8.582913 8.358589 28 C 12.881703 12.164951 9.877303 8.846297 8.505889 29 C 11.953050 11.092746 8.887757 7.932498 7.518621 30 C 10.587881 9.788073 7.558125 6.561157 6.185767 31 C 14.280700 13.503661 11.239635 10.244330 9.867937 32 H 1.080353 3.137419 4.463946 4.874005 5.392693 33 H 3.152721 1.080370 2.872473 4.071813 4.445221 34 H 5.138999 5.499954 4.171089 2.766606 2.224231 35 H 7.326248 6.901918 6.326204 5.358634 3.800612 36 H 5.939904 4.879426 2.758617 2.181522 2.210482 37 H 9.280015 9.329192 7.023244 5.722630 5.843323 38 H 11.212593 10.991849 8.604109 7.386366 7.348667 39 H 13.428764 13.007776 10.623947 9.478299 9.295971 40 H 12.381858 11.370841 9.270622 8.414839 7.923547 41 H 9.910555 8.973157 6.840430 5.934967 5.484321 42 H 4.145063 2.665481 1.087029 2.177596 2.911986 43 H 3.901810 3.166331 1.093322 2.117278 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758806 2.369151 1.346059 0.000000 20 C 2.442440 2.733728 2.358451 1.332725 0.000000 21 C 2.635687 3.734917 4.063579 3.637946 2.650372 22 C 3.088582 4.138895 4.660663 4.591158 3.875185 23 C 4.716152 5.576523 6.321754 6.624455 6.135228 24 C 4.820886 5.567802 6.005803 6.185763 5.770231 25 C 6.076432 6.648242 6.898265 7.102513 6.836219 26 C 7.140206 7.693648 8.057567 8.377730 8.136445 27 C 8.348523 8.798957 9.029654 9.349479 9.199792 28 C 8.633548 8.990560 8.995643 9.219264 9.149843 29 C 7.788513 8.125257 7.983539 8.086783 8.024934 30 C 6.478369 6.915419 6.869660 6.946824 6.785794 31 C 9.999571 10.284727 10.206497 10.434289 10.433371 32 H 5.545082 6.156663 6.827308 6.427617 5.617484 33 H 5.554071 6.156188 6.029356 4.912714 3.902614 34 H 1.082993 2.110134 3.400635 3.841550 3.432883 35 H 3.304132 2.190349 1.088585 2.162415 3.331264 36 H 3.477799 4.390904 4.382189 3.706161 2.727276 37 H 5.538458 6.342166 7.176953 7.585807 7.140503 38 H 7.184666 7.807645 8.355367 8.744841 8.444606 39 H 9.206363 9.654399 9.957192 10.338472 10.192670 40 H 8.290707 8.543391 8.221624 8.237958 8.248074 41 H 5.939045 6.356993 6.162025 6.097122 5.930202 42 H 4.315946 5.255396 5.274477 4.259535 2.958186 43 H 4.670284 5.864428 6.283180 5.523950 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424051 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100864 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778537 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297429 7.325432 9.051933 9.463202 10.891771 33 H 5.004935 6.456860 8.791487 8.601541 9.775732 34 H 2.958479 3.054351 4.257484 4.664580 6.008193 35 H 4.881917 5.286525 6.702467 6.299637 7.006816 36 H 1.085501 2.132695 4.487599 3.914772 4.949081 37 H 4.931514 3.482872 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718596 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155286 5.899380 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677195 2.147317 42 H 2.751393 4.143580 6.477005 6.201729 7.348496 43 H 3.087607 4.117351 6.093130 6.141651 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455468 3.722570 32 H 11.915180 13.234555 13.615070 12.741056 11.366034 33 H 11.059402 12.181458 12.161570 11.015795 9.766548 34 H 6.925904 8.205643 8.662990 7.960938 6.634014 35 H 8.109502 8.965479 8.855098 7.866575 6.880115 36 H 6.272929 7.337071 7.316457 6.227050 4.935379 37 H 2.908880 4.244457 5.283870 5.315231 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147263 1.083373 42 H 8.615428 9.730290 9.748821 8.657897 7.388581 43 H 8.523321 9.739221 9.983615 9.070083 7.753109 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451866 4.168914 0.000000 34 H 10.059102 5.528213 6.130935 0.000000 35 H 9.979652 7.856882 7.020226 4.186048 0.000000 36 H 8.635638 6.863088 4.858791 3.969496 5.130516 37 H 6.626125 9.746426 9.768498 4.951927 7.499847 38 H 4.586281 11.770465 11.275064 6.809458 8.467505 39 H 2.674205 14.048234 13.162639 8.982818 9.873178 40 H 2.674191 13.215154 11.196164 8.583259 8.042774 41 H 4.599868 10.737720 8.880576 6.245307 6.215901 42 H 11.057447 5.194265 2.568161 4.799962 6.248140 43 H 11.346093 4.809635 3.514669 4.755907 7.299900 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626199 2.241143 0.000000 39 H 8.338176 4.694479 2.459336 0.000000 40 H 6.546292 6.338287 4.959182 4.301982 0.000000 41 H 4.127228 4.792608 4.296595 4.958213 2.482308 42 H 2.485810 7.482478 8.849663 10.700982 8.920920 43 H 3.241995 6.968887 8.559684 10.612476 9.504675 41 42 43 41 H 0.000000 42 H 6.565830 0.000000 43 H 7.118277 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277744 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3960378839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000079 0.000049 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2756 1237. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000025 -0.000000033 -0.000000866 2 9 0.000000126 0.000001372 -0.000000124 3 9 0.000000102 0.000001159 0.000001127 4 8 -0.000000020 0.000000529 -0.000001186 5 1 0.000000017 0.000001166 -0.000000873 6 7 0.000000178 0.000002337 0.000000359 7 7 0.000000267 0.000001904 -0.000000579 8 7 0.000000049 0.000001700 -0.000000232 9 7 -0.000000043 -0.000000758 -0.000000208 10 7 -0.000000560 -0.000003755 0.000000519 11 6 0.000000093 0.000002088 -0.000000627 12 6 0.000000753 0.000002335 0.000000960 13 6 0.000000136 0.000000901 0.000000196 14 6 0.000000238 0.000001875 -0.000000344 15 6 0.000000073 0.000000073 0.000000394 16 6 0.000000127 0.000001139 -0.000000175 17 6 0.000000309 0.000001429 0.000000142 18 6 0.000000376 0.000001446 0.000000977 19 6 0.000000024 0.000000364 0.000001157 20 6 0.000000602 0.000001955 0.000000395 21 6 0.000000059 0.000000326 0.000000361 22 6 0.000000083 -0.000000022 -0.000000467 23 6 -0.000000266 -0.000000914 -0.000000808 24 6 -0.000000308 -0.000001181 -0.000000441 25 6 -0.000000228 -0.000001625 -0.000000180 26 6 -0.000000361 -0.000002045 -0.000000526 27 6 -0.000000411 -0.000002669 -0.000000473 28 6 -0.000000389 -0.000002789 0.000000106 29 6 -0.000000267 -0.000002254 0.000000604 30 6 -0.000000211 -0.000001808 0.000000394 31 6 -0.000000382 -0.000003073 0.000000718 32 1 0.000000326 0.000002816 -0.000000768 33 1 0.000000342 0.000001927 0.000000762 34 1 0.000000114 0.000000920 -0.000000594 35 1 0.000000316 0.000001170 0.000001178 36 1 0.000000030 0.000000058 0.000000349 37 1 -0.000000294 -0.000001056 -0.000001378 38 1 -0.000000383 -0.000001937 -0.000001046 39 1 -0.000000501 -0.000002902 -0.000000683 40 1 -0.000000275 -0.000002375 0.000001082 41 1 -0.000000165 -0.000001408 0.000000730 42 1 0.000000213 0.000000826 0.000000416 43 1 0.000000087 0.000000786 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 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 0.000000627 RMS 0.000000131 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 67 DE= 9.55D-12 DEPred=-5.23D-11 R=-1.83D-01 Trust test=-1.83D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00151 0.00364 0.00461 0.00825 Eigenvalues --- 0.01107 0.01513 0.01556 0.01742 0.01756 Eigenvalues --- 0.01810 0.01874 0.01982 0.02007 0.02083 Eigenvalues --- 0.02104 0.02118 0.02146 0.02160 0.02185 Eigenvalues --- 0.02202 0.02206 0.02224 0.02246 0.02361 Eigenvalues --- 0.02492 0.02509 0.02537 0.02575 0.02732 Eigenvalues --- 0.03256 0.03584 0.04326 0.05151 0.05771 Eigenvalues --- 0.05893 0.05960 0.06695 0.06756 0.07379 Eigenvalues --- 0.08044 0.08556 0.09189 0.10530 0.12640 Eigenvalues --- 0.12885 0.14587 0.15799 0.15880 0.15991 Eigenvalues --- 0.15998 0.16005 0.16018 0.16043 0.16129 Eigenvalues --- 0.16456 0.16996 0.18146 0.19725 0.21088 Eigenvalues --- 0.21995 0.22394 0.22757 0.22931 0.23646 Eigenvalues --- 0.23948 0.24262 0.24660 0.24782 0.24942 Eigenvalues --- 0.25093 0.26016 0.26893 0.27230 0.28213 Eigenvalues --- 0.29868 0.30073 0.30720 0.31705 0.32597 Eigenvalues --- 0.33317 0.33945 0.34328 0.34561 0.34995 Eigenvalues --- 0.35053 0.35204 0.35284 0.35363 0.35431 Eigenvalues --- 0.35467 0.35539 0.35593 0.35684 0.35927 Eigenvalues --- 0.36130 0.36169 0.37602 0.40388 0.42029 Eigenvalues --- 0.42530 0.43295 0.45783 0.46101 0.46600 Eigenvalues --- 0.46712 0.47695 0.48188 0.49252 0.49852 Eigenvalues --- 0.50413 0.51260 0.51958 0.52264 0.53573 Eigenvalues --- 0.55196 0.55325 0.57010 0.58918 0.61600 Eigenvalues --- 0.64988 0.67970 1.30017 Eigenvalue 1 is 6.05D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50469 0.50123 0.48205 0.47859 0.06246 D92 D90 D4 D99 D84 1 0.06234 0.05890 -0.05067 -0.04842 0.04073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.75870926D-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: 0.89365 0.10635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 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-2.48409 0.00000 0.00000 0.00000 0.00001 -2.48408 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52023 D57 1.22962 0.00000 0.00000 0.00000 0.00001 1.22963 D58 -2.04925 0.00000 0.00000 0.00000 0.00001 -2.04924 D59 -0.20645 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00001 0.00001 -2.83370 D68 0.50812 0.00000 0.00000 0.00001 0.00001 0.50813 D69 0.50613 0.00000 0.00000 0.00001 0.00001 0.50614 D70 -2.43523 0.00000 0.00000 0.00001 0.00001 -2.43522 D71 -0.27039 -0.00000 -0.00000 -0.00001 -0.00001 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00001 -0.00002 2.65592 D73 2.74662 0.00000 -0.00000 0.00000 0.00000 2.74662 D74 -0.25212 0.00000 -0.00000 0.00001 0.00000 -0.25212 D75 -0.11293 0.00000 0.00001 0.00002 0.00003 -0.11291 D76 3.01542 0.00000 0.00001 0.00002 0.00003 3.01545 D77 1.20662 -0.00000 0.00000 0.00002 0.00002 1.20664 D78 -1.94821 0.00000 0.00000 0.00002 0.00002 -1.94819 D79 -2.73021 0.00000 0.00000 0.00002 0.00002 -2.73018 D80 0.39815 0.00000 0.00000 0.00002 0.00002 0.39817 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 -0.00000 0.00000 0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 0.00000 0.00000 0.00325 D85 -3.05914 -0.00000 -0.00000 0.00000 -0.00000 -3.05915 D86 0.08376 -0.00000 -0.00000 0.00000 -0.00000 0.08376 D87 0.08870 -0.00000 -0.00000 0.00000 -0.00000 0.08869 D88 -3.05158 0.00000 -0.00000 0.00000 0.00000 -3.05158 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 0.00000 0.00000 0.01191 D91 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.766322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646383 5.301141 7.296650 2 9 0 -1.111851 7.921394 3.842719 3 9 0 3.888665 9.620263 3.883446 4 8 0 3.115087 5.624579 4.903698 5 1 0 3.257119 5.387647 3.965585 6 7 0 5.256335 7.457118 0.950218 7 7 0 4.349481 6.053203 2.457955 8 7 0 4.951244 7.088508 3.082093 9 7 0 2.054191 7.542686 8.479314 10 7 0 -0.390779 9.413287 15.446673 11 6 0 4.555692 6.320199 1.180925 12 6 0 5.483438 7.914724 2.169785 13 6 0 4.939476 7.173642 4.534491 14 6 0 3.539709 6.927059 5.063236 15 6 0 2.419471 8.005463 4.927348 16 6 0 1.063563 7.509366 4.595190 17 6 0 0.117147 8.360182 4.154987 18 6 0 0.345671 9.791506 4.256691 19 6 0 1.633313 10.180022 4.202797 20 6 0 2.658831 9.344515 4.365258 21 6 0 3.075391 7.577882 6.296569 22 6 0 2.296047 6.917888 7.364747 23 6 0 1.008681 5.522727 8.872143 24 6 0 1.323618 6.765058 9.351150 25 6 0 0.953265 7.318336 10.667589 26 6 0 0.296694 6.535746 11.626987 27 6 0 -0.052212 7.069675 12.857093 28 6 0 0.257835 8.404619 13.144271 29 6 0 0.916800 9.196104 12.197403 30 6 0 1.260036 8.651450 10.969027 31 6 0 -0.101479 8.963294 14.419616 32 1 0 4.187656 5.672941 0.398129 33 1 0 6.011192 8.818563 2.437647 34 1 0 0.834441 6.458565 4.722442 35 1 0 -0.485734 10.427479 4.555557 36 1 0 3.702629 8.371874 6.689584 37 1 0 0.444517 4.734094 9.347998 38 1 0 0.058084 5.498485 11.419014 39 1 0 -0.559831 6.460584 13.596370 40 1 0 1.154643 10.228786 12.426631 41 1 0 1.769857 9.255004 10.227743 42 1 0 5.325969 8.148611 4.820310 43 1 0 5.584715 6.391731 4.943921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138406 0.000000 3 F 5.944123 5.281379 0.000000 4 O 2.826291 4.926261 4.195811 0.000000 5 H 3.701074 5.052016 4.280260 0.977940 0.000000 6 N 7.612962 7.009701 3.892755 4.855219 4.167974 7 N 5.593326 5.935811 3.868888 2.772924 1.977161 8 N 5.646174 6.167121 2.860249 2.972004 2.558036 9 N 2.567007 5.627189 5.366901 4.194004 5.144413 10 N 9.353216 11.721665 12.331452 11.738813 12.701509 11 C 6.848697 6.462973 4.317287 4.051947 3.210962 12 C 6.916542 6.804160 2.896342 4.281137 3.816741 13 C 4.688309 6.136468 2.741171 2.421633 2.518682 14 C 3.349094 4.910741 2.960915 1.379207 1.911671 15 C 3.677583 3.695094 2.419884 2.480535 2.911976 16 C 3.537489 2.338462 3.597730 2.802919 3.116053 17 C 4.643957 1.341820 3.985710 4.126953 4.327963 18 C 5.576430 2.406877 3.566713 5.044954 5.287272 19 C 5.777159 3.573091 2.345619 4.841382 5.065557 20 C 5.095780 4.064033 1.349322 3.786293 4.021752 21 C 2.868060 4.865427 3.264337 2.399387 3.203692 22 C 1.743723 5.002547 4.686013 2.898316 3.849623 23 C 1.714043 5.961994 7.069032 4.493983 5.398892 24 C 2.543265 6.132816 6.680377 4.928476 5.885575 25 C 3.989075 7.155923 7.742095 6.384726 7.345214 26 C 4.700822 8.031117 9.076284 7.346848 8.293330 27 C 6.077126 9.116315 10.127307 8.681969 9.635342 28 C 6.764194 9.414267 10.021158 9.154210 10.116626 29 C 6.302412 8.691436 8.839331 8.413465 9.367191 30 C 4.985999 7.546065 7.619301 7.027900 7.980536 31 C 8.197745 10.676008 11.285554 10.585178 11.547822 32 H 7.361106 6.708615 5.274294 4.631727 3.697841 33 H 7.418472 7.315524 2.690387 4.966927 4.657327 34 H 2.936908 2.588790 4.475325 2.435105 2.754826 35 H 6.191838 2.679668 4.498744 6.012900 6.305309 36 H 3.745140 5.611309 3.076929 3.328997 4.065004 37 H 2.444188 6.548989 8.099267 5.260866 6.108047 38 H 4.422163 8.039868 9.404637 7.197952 8.111703 39 H 6.774818 9.877874 11.140627 9.474517 10.415005 40 H 7.130231 9.173036 8.990617 9.035297 9.972278 41 H 4.923371 7.131009 6.698721 6.582939 7.508863 42 H 5.270645 6.515584 2.260380 3.356440 3.554380 43 H 4.715419 6.956761 3.797975 2.586349 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613901 6.142410 0.000000 10 N 15.680041 14.229091 13.668381 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811432 15.412538 12 C 1.322241 2.198673 1.340958 7.190849 14.595475 13 C 3.609401 2.432177 1.454939 4.901296 12.349224 14 C 4.488283 2.864759 2.437914 3.775626 11.377426 15 C 4.915896 3.692446 3.264299 3.600564 10.978874 16 C 5.555888 4.181560 4.192929 4.008601 11.112818 17 C 6.123506 5.110257 5.112412 4.808352 11.352056 18 C 6.363706 5.765488 5.467832 5.080037 11.220566 19 C 5.578509 5.239530 4.671413 5.041952 11.450309 20 C 4.687408 4.162792 3.462837 4.531847 11.493590 21 C 5.775342 4.322373 3.753821 2.410076 9.955272 22 C 7.085214 5.388959 5.041856 1.300434 8.874885 23 C 9.194636 7.251494 7.177755 2.308168 7.766556 24 C 9.301659 7.561661 7.250198 1.377874 6.863503 25 C 10.628404 8.974014 8.577669 2.459861 5.388406 26 C 11.808487 10.036388 9.746056 3.743069 4.831445 27 C 13.042410 11.337997 10.981146 4.881149 3.508998 28 C 13.212785 11.681955 11.180683 5.072637 2.595990 29 C 12.180098 10.794349 10.188600 4.225119 3.509229 30 C 10.852344 9.419867 8.847120 2.838786 4.832691 31 C 14.573929 13.090493 12.553257 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564647 16.168207 33 H 2.153088 3.226285 2.128824 7.333994 14.511157 34 H 5.897451 4.200919 4.476120 4.095998 11.191099 35 H 7.402220 6.849345 6.548325 5.492643 10.938648 36 H 6.015904 4.868402 4.027413 2.570611 9.722507 37 H 10.054410 8.028791 8.069413 3.351693 7.732167 38 H 11.851318 9.951099 9.796706 4.099394 5.634642 39 H 13.955143 12.179146 11.887652 5.847077 3.488647 40 H 12.498563 11.270181 10.563897 4.858562 3.489129 41 H 10.072755 8.790654 8.116356 2.463713 5.650720 42 H 3.932000 3.305297 2.070177 4.945705 12.132610 43 H 4.146390 2.796504 2.086430 5.127212 12.455687 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622930 1.516483 0.000000 15 C 4.630253 4.123140 2.682665 1.560883 0.000000 16 C 5.026559 5.057885 3.890900 2.586397 1.481529 17 C 5.719026 5.739037 4.980639 3.820038 2.454193 18 C 6.263752 5.854412 5.294661 4.365484 2.817867 19 C 5.707035 4.907971 4.480966 3.867359 2.423164 20 C 4.783780 3.852637 3.153200 2.665935 1.471834 21 C 5.472008 4.789833 2.596756 1.469787 1.577284 22 C 6.610816 6.175822 3.881170 2.616053 2.671885 23 C 8.507179 8.406350 6.082097 4.783935 4.869879 24 C 8.797544 8.378415 6.036685 4.829442 4.723296 25 C 10.196595 9.648358 7.316126 6.184785 5.964250 26 C 11.282984 10.873940 8.500932 7.331651 7.179932 27 C 12.574872 12.065492 9.705332 8.582916 8.358575 28 C 12.881694 12.164961 9.877317 8.846300 8.505870 29 C 11.953039 11.092756 8.887772 7.932500 7.518600 30 C 10.587872 9.788082 7.558138 6.561159 6.185748 31 C 14.280691 13.503672 11.239652 10.244332 9.867916 32 H 1.080353 3.137420 4.463947 4.873999 5.392676 33 H 3.152722 1.080371 2.872472 4.071822 4.445245 34 H 5.138988 5.499967 4.171089 2.766606 2.224231 35 H 7.326245 6.901946 6.326200 5.358626 3.800606 36 H 5.939900 4.879431 2.758618 2.181522 2.210481 37 H 9.280009 9.329195 7.023240 5.722630 5.843325 38 H 11.212589 10.991857 8.604115 7.386370 7.348661 39 H 13.428759 13.007785 10.623958 9.478302 9.295958 40 H 12.381846 11.370851 9.270639 8.414840 7.923522 41 H 9.910544 8.973167 6.840444 5.934967 5.484299 42 H 4.145062 2.665480 1.087030 2.177597 2.911989 43 H 3.901814 3.166323 1.093322 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733731 2.358452 1.332724 0.000000 21 C 2.635686 3.734913 4.063571 3.637940 2.650373 22 C 3.088578 4.138886 4.660650 4.591151 3.875186 23 C 4.716151 5.576518 6.321745 6.624452 6.135232 24 C 4.820869 5.567773 6.005770 6.185744 5.770226 25 C 6.076405 6.648197 6.898214 7.102482 6.836207 26 C 7.140182 7.693607 8.057520 8.377702 8.136435 27 C 8.348493 8.798905 9.029595 9.349443 9.199777 28 C 8.633509 8.990495 8.995568 9.219217 9.149823 29 C 7.788470 8.125187 7.983458 8.086731 8.024910 30 C 6.478330 6.915357 6.869588 6.946779 6.785774 31 C 9.999529 10.284655 10.206415 10.434238 10.433347 32 H 5.545064 6.156646 6.827293 6.427592 5.617461 33 H 5.554100 6.156228 6.029401 4.912754 3.902645 34 H 1.082993 2.110134 3.400634 3.841545 3.432884 35 H 3.304129 2.190351 1.088585 2.162414 3.331263 36 H 3.477798 4.390899 4.382178 3.706154 2.727276 37 H 5.538460 6.342164 7.176948 7.585806 7.140508 38 H 7.184651 7.807617 8.355334 8.744823 8.444602 39 H 9.206335 9.654350 9.957137 10.338439 10.192657 40 H 8.290658 8.543311 8.221531 8.237897 8.248045 41 H 5.939003 6.356927 6.161948 6.097071 5.930178 42 H 4.315950 5.255402 5.274480 4.259538 2.958189 43 H 4.670283 5.864429 6.283179 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020314 2.507308 1.401420 27 C 7.285647 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488297 5.517894 4.955753 3.765188 2.422328 30 C 5.126395 4.131512 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297422 7.325424 9.051926 9.463192 10.891759 33 H 5.004948 6.456871 8.791496 8.601555 9.775748 34 H 2.958481 3.054349 4.257485 4.664566 6.008170 35 H 4.881899 5.286500 6.702447 6.299587 7.006742 36 H 1.085501 2.132697 4.487601 3.914778 4.949088 37 H 4.931515 3.482873 1.080120 2.213062 2.945921 38 H 6.298212 4.843580 2.718597 2.735297 2.162833 39 H 8.231056 6.870101 5.065385 4.654243 3.406311 40 H 6.949405 6.155284 5.899380 4.635143 3.406685 41 H 4.468924 3.733060 4.043134 2.677195 2.147317 42 H 2.751396 4.143582 6.477006 6.201737 7.348508 43 H 3.087607 4.117351 6.093127 6.141660 7.420869 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915169 13.234543 13.615054 12.741037 11.366017 33 H 11.059417 12.181475 12.161590 11.015816 9.766568 34 H 6.925884 8.205618 8.662957 7.960901 6.633981 35 H 8.109433 8.965394 8.854992 7.866461 6.880014 36 H 6.272935 7.337079 7.316466 6.227059 4.935388 37 H 2.908881 4.244458 5.283871 5.315232 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730304 9.748839 8.657917 7.388598 43 H 8.523337 9.739243 9.983642 9.070112 7.753134 31 32 33 34 35 31 C 0.000000 32 H 15.027481 0.000000 33 H 13.451887 4.168916 0.000000 34 H 10.059065 5.528194 6.130957 0.000000 35 H 9.979536 7.856870 7.020271 4.186047 0.000000 36 H 8.635647 6.863082 4.858802 3.969497 5.130494 37 H 6.626126 9.746418 9.768506 4.951930 7.499833 38 H 4.586281 11.770459 11.275078 6.809447 8.467454 39 H 2.674206 14.048223 13.162656 8.982795 9.873097 40 H 2.674191 13.215133 11.196187 8.583218 8.042644 41 H 4.599868 10.737701 8.880597 6.245272 6.215793 42 H 11.057467 5.194264 2.568160 4.799965 6.248138 43 H 11.346124 4.809642 3.514656 4.755905 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626205 2.241145 0.000000 39 H 8.338183 4.694480 2.459336 0.000000 40 H 6.546302 6.338288 4.959182 4.301983 0.000000 41 H 4.127238 4.792609 4.296595 4.958213 2.482307 42 H 2.485813 7.482477 8.849672 10.700996 8.920943 43 H 3.241999 6.968880 8.559695 10.612495 9.504708 41 42 43 41 H 0.000000 42 H 6.565849 0.000000 43 H 7.118304 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277757 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972296465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000036 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2913 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2507 1757. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000115 -0.000001149 2 9 0.000000245 0.000001539 -0.000000071 3 9 0.000000360 0.000001307 0.000000892 4 8 0.000000002 0.000000896 -0.000000488 5 1 0.000000200 0.000001323 -0.000001023 6 7 0.000000344 0.000002486 0.000000255 7 7 0.000000268 0.000001880 -0.000000526 8 7 0.000000358 0.000001560 0.000000124 9 7 -0.000000117 -0.000000649 0.000000103 10 7 -0.000000481 -0.000003727 0.000000695 11 6 0.000000486 0.000002688 -0.000000607 12 6 0.000000147 0.000001992 0.000000084 13 6 0.000000231 0.000000970 -0.000000066 14 6 -0.000000025 0.000000556 -0.000000245 15 6 0.000000150 0.000000926 0.000000073 16 6 0.000000099 0.000000981 -0.000000077 17 6 0.000000242 0.000001100 0.000000347 18 6 0.000000131 0.000001347 0.000000733 19 6 0.000000237 0.000001294 0.000001258 20 6 0.000000255 0.000000951 0.000000945 21 6 0.000000036 0.000000261 0.000000062 22 6 -0.000000167 -0.000000326 -0.000000295 23 6 -0.000000238 -0.000000863 -0.000001006 24 6 -0.000000087 -0.000000974 -0.000000464 25 6 -0.000000285 -0.000001686 -0.000000215 26 6 -0.000000374 -0.000002021 -0.000000489 27 6 -0.000000398 -0.000002662 -0.000000486 28 6 -0.000000403 -0.000002601 0.000000365 29 6 -0.000000275 -0.000002374 0.000000563 30 6 -0.000000235 -0.000001600 0.000000472 31 6 -0.000000431 -0.000003249 0.000000294 32 1 0.000000387 0.000002786 -0.000000680 33 1 0.000000323 0.000001815 0.000000780 34 1 0.000000136 0.000001083 -0.000000577 35 1 0.000000196 0.000001119 0.000001000 36 1 0.000000074 0.000000033 0.000000472 37 1 -0.000000243 -0.000001010 -0.000001369 38 1 -0.000000354 -0.000001932 -0.000001078 39 1 -0.000000474 -0.000002872 -0.000000664 40 1 -0.000000264 -0.000002402 0.000001118 41 1 -0.000000168 -0.000001487 0.000000732 42 1 0.000000130 0.000000864 0.000000463 43 1 0.000000071 0.000000793 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000065 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 68 DE= 9.09D-12 DEPred=-2.77D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00111 0.00330 0.00395 0.00758 Eigenvalues --- 0.01161 0.01465 0.01553 0.01712 0.01770 Eigenvalues --- 0.01809 0.01880 0.01975 0.02011 0.02079 Eigenvalues --- 0.02100 0.02146 0.02158 0.02182 0.02185 Eigenvalues --- 0.02201 0.02206 0.02222 0.02247 0.02373 Eigenvalues --- 0.02450 0.02507 0.02532 0.02584 0.02726 Eigenvalues --- 0.03235 0.03588 0.04354 0.05183 0.05755 Eigenvalues --- 0.05885 0.05976 0.06690 0.06720 0.07391 Eigenvalues --- 0.07968 0.08564 0.09160 0.09796 0.12290 Eigenvalues --- 0.12916 0.14476 0.15812 0.15902 0.15993 Eigenvalues --- 0.16001 0.16007 0.16028 0.16046 0.16118 Eigenvalues --- 0.16369 0.16954 0.18163 0.20016 0.21144 Eigenvalues --- 0.22004 0.22407 0.22818 0.22917 0.23712 Eigenvalues --- 0.23934 0.24237 0.24670 0.24795 0.24940 Eigenvalues --- 0.25103 0.26019 0.26975 0.27294 0.28211 Eigenvalues --- 0.29482 0.30013 0.30535 0.31630 0.32728 Eigenvalues --- 0.33323 0.34013 0.34324 0.34578 0.34978 Eigenvalues --- 0.35006 0.35189 0.35280 0.35356 0.35428 Eigenvalues --- 0.35463 0.35551 0.35586 0.35685 0.35925 Eigenvalues --- 0.36133 0.36213 0.37575 0.40440 0.42087 Eigenvalues --- 0.42535 0.43740 0.45790 0.46083 0.46655 Eigenvalues --- 0.46832 0.47692 0.48075 0.49466 0.50665 Eigenvalues --- 0.50863 0.51510 0.52042 0.52331 0.53685 Eigenvalues --- 0.55162 0.55817 0.56997 0.58972 0.62136 Eigenvalues --- 0.65165 0.67871 1.30189 Eigenvalue 1 is 7.21D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50149 0.49718 0.47972 0.47540 0.06243 D83 D90 D78 D76 D77 1 0.06142 0.05814 -0.05496 -0.05390 -0.05042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.11686033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79968 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00000 -0.00000 2.03198 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 0.00000 0.00000 0.00000 0.00000 1.94751 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08170 0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01747 -0.00000 0.00000 0.00000 0.00000 2.01748 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12904 A43 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A44 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94948 0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 -0.00000 0.00000 0.00000 0.00000 2.25099 A55 1.99651 0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 0.00000 0.00000 0.00000 0.00000 3.13767 D3 -0.00908 -0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13156 0.00000 0.00000 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-2.56014 D41 2.45098 0.00000 0.00000 0.00000 0.00000 2.45098 D42 -0.06921 0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 -0.00000 -0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 -0.00001 -0.00001 0.19807 D47 -2.87018 0.00000 0.00000 0.00000 0.00000 -2.87017 D48 0.28649 0.00000 0.00000 0.00000 0.00000 0.28649 D49 -0.28117 0.00000 0.00000 0.00000 0.00000 -0.28116 D50 2.87550 0.00000 0.00000 0.00000 0.00000 2.87550 D51 2.29928 0.00000 0.00000 0.00001 0.00001 2.29929 D52 -0.82724 0.00000 0.00000 0.00000 0.00000 -0.82724 D53 0.06232 0.00000 0.00000 -0.00001 -0.00001 0.06231 D54 3.06663 0.00000 0.00000 -0.00000 -0.00000 3.06663 D55 -2.48408 0.00000 0.00000 -0.00001 -0.00001 -2.48409 D56 0.52023 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22963 0.00000 0.00000 -0.00001 -0.00001 1.22962 D58 -2.04924 -0.00000 0.00000 -0.00000 -0.00000 -2.04925 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 0.00000 -0.00000 -0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74662 -0.00000 0.00000 0.00000 0.00000 2.74662 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11291 -0.00000 0.00000 -0.00002 -0.00002 -0.11292 D76 3.01545 -0.00000 0.00000 -0.00001 -0.00001 3.01544 D77 1.20664 -0.00000 0.00000 -0.00001 -0.00001 1.20663 D78 -1.94819 -0.00000 0.00000 -0.00001 -0.00001 -1.94820 D79 -2.73018 -0.00000 0.00000 -0.00001 -0.00001 -2.73020 D80 0.39817 -0.00000 0.00000 -0.00001 -0.00001 0.39816 D81 0.00818 0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 -0.00002 -0.00002 -3.13237 D84 0.00325 0.00000 0.00000 -0.00001 -0.00001 0.00324 D85 -3.05915 0.00000 0.00000 -0.00012 -0.00012 -3.05926 D86 0.08376 -0.00000 0.00000 -0.00012 -0.00012 0.08364 D87 0.08869 -0.00000 0.00000 -0.00013 -0.00013 0.08857 D88 -3.05158 -0.00000 0.00000 -0.00013 -0.00013 -3.05171 D89 -3.13539 -0.00000 0.00000 -0.00001 -0.00001 -3.13540 D90 0.01191 -0.00000 0.00000 -0.00002 -0.00002 0.01189 D91 0.00489 -0.00000 0.00000 -0.00001 -0.00001 0.00489 D92 -3.13100 0.00000 0.00000 -0.00001 -0.00001 -3.13101 D93 3.13650 0.00000 0.00000 0.00001 0.00001 3.13651 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00001 0.00001 3.13349 D100 -0.00538 -0.00000 0.00000 0.00001 0.00001 -0.00537 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00001 0.00001 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.773015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646391 5.301146 7.296652 2 9 0 -1.111862 7.921319 3.842699 3 9 0 3.888624 9.620278 3.883436 4 8 0 3.115113 5.624585 4.903709 5 1 0 3.257160 5.387646 3.965600 6 7 0 5.256333 7.457130 0.950220 7 7 0 4.349524 6.053199 2.457970 8 7 0 4.951249 7.088533 3.082099 9 7 0 2.054185 7.542695 8.479314 10 7 0 -0.390731 9.413278 15.446696 11 6 0 4.555730 6.320188 1.180938 12 6 0 5.483416 7.914757 2.169782 13 6 0 4.939475 7.173679 4.534496 14 6 0 3.539711 6.927073 5.063239 15 6 0 2.419455 8.005459 4.927340 16 6 0 1.063556 7.509336 4.595183 17 6 0 0.117127 8.360131 4.154968 18 6 0 0.345626 9.791459 4.256657 19 6 0 1.633261 10.180000 4.202767 20 6 0 2.658792 9.344510 4.365242 21 6 0 3.075379 7.577897 6.296566 22 6 0 2.296044 6.917897 7.364747 23 6 0 1.008688 5.522730 8.872145 24 6 0 1.323617 6.765064 9.351151 25 6 0 0.953266 7.318340 10.667591 26 6 0 0.296573 6.535791 11.626939 27 6 0 -0.052321 7.069717 12.857050 28 6 0 0.257857 8.404618 13.144283 29 6 0 0.916939 9.196064 12.197464 30 6 0 1.260162 8.651414 10.969083 31 6 0 -0.101443 8.963289 14.419633 32 1 0 4.187720 5.672908 0.398149 33 1 0 6.011137 8.818618 2.437637 34 1 0 0.834451 6.458531 4.722445 35 1 0 -0.485794 10.427421 4.555505 36 1 0 3.702603 8.371902 6.689577 37 1 0 0.444541 4.734088 9.348004 38 1 0 0.057850 5.498564 11.418921 39 1 0 -0.560035 6.460656 13.596287 40 1 0 1.154882 10.228714 12.426734 41 1 0 1.770074 9.254938 10.227837 42 1 0 5.325947 8.148658 4.820308 43 1 0 5.584730 6.391784 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944118 5.281381 0.000000 4 O 2.826292 4.926260 4.195812 0.000000 5 H 3.701076 5.052024 4.280265 0.977940 0.000000 6 N 7.612959 7.009694 3.892761 4.855216 4.167971 7 N 5.593331 5.935830 3.868906 2.772927 1.977162 8 N 5.646175 6.167119 2.860253 2.972004 2.558033 9 N 2.567007 5.627202 5.366900 4.194003 5.144414 10 N 9.353219 11.721719 12.331451 11.738811 12.701511 11 C 6.848697 6.462985 4.317304 4.051947 3.210960 12 C 6.916539 6.804144 2.896337 4.281134 3.816736 13 C 4.688314 6.136467 2.741170 2.421634 2.518679 14 C 3.349094 4.910741 2.960917 1.379206 1.911670 15 C 3.677577 3.695094 2.419883 2.480536 2.911982 16 C 3.537475 2.338462 3.597732 2.802920 3.116062 17 C 4.643943 1.341820 3.985711 4.126953 4.327971 18 C 5.576421 2.406876 3.566712 5.044955 5.287278 19 C 5.777154 3.573092 2.345618 4.841385 5.065565 20 C 5.095774 4.064032 1.349323 3.786294 4.021757 21 C 2.868060 4.865427 3.264335 2.399387 3.203692 22 C 1.743723 5.002549 4.686011 2.898316 3.849625 23 C 1.714043 5.961987 7.069027 4.493983 5.398894 24 C 2.543266 6.132823 6.680375 4.928477 5.885577 25 C 3.989076 7.155941 7.742093 6.384726 7.345216 26 C 4.700823 8.031050 9.076273 7.346855 8.293336 27 C 6.077128 9.116269 10.127297 8.681973 9.635346 28 C 6.764197 9.414307 10.021157 9.154209 10.116628 29 C 6.302415 8.691553 8.839339 8.413458 9.367191 30 C 4.986002 7.546183 7.619310 7.027894 7.980536 31 C 8.197748 10.676056 11.285553 10.585177 11.547824 32 H 7.361108 6.708639 5.274316 4.631727 3.697841 33 H 7.418466 7.315494 2.690363 4.966922 4.657320 34 H 2.936891 2.588790 4.475327 2.435106 2.754837 35 H 6.191832 2.679664 4.498744 6.012903 6.305317 36 H 3.745141 5.611311 3.076926 3.328997 4.065004 37 H 2.444186 6.548986 8.099263 5.260864 6.108047 38 H 4.422164 8.039720 9.404620 7.197966 8.111712 39 H 6.774819 9.877779 11.140612 9.474525 10.415011 40 H 7.130234 9.173214 8.990633 9.035287 9.972276 41 H 4.923374 7.131204 6.698742 6.582927 7.508860 42 H 5.270648 6.515580 2.260373 3.356440 3.554377 43 H 4.715430 6.956761 3.797973 2.586353 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613907 6.142408 0.000000 10 N 15.680039 14.229095 13.668374 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412544 12 C 1.322241 2.198673 1.340958 7.190845 14.595465 13 C 3.609401 2.432176 1.454939 4.901292 12.349211 14 C 4.488282 2.864765 2.437914 3.775626 11.377423 15 C 4.915895 3.692462 3.264300 3.600568 10.978886 16 C 5.555885 4.181579 4.192930 4.008607 11.112842 17 C 6.123500 5.110276 5.112411 4.808364 11.352099 18 C 6.363698 5.765506 5.467830 5.080054 11.220616 19 C 5.578506 5.239550 4.671414 5.041965 11.450342 20 C 4.687408 4.162811 3.462838 4.531851 11.493604 21 C 5.775341 4.322380 3.753820 2.410076 9.955270 22 C 7.085213 5.388965 5.041856 1.300434 8.874885 23 C 9.194634 7.251498 7.177755 2.308168 7.766560 24 C 9.301658 7.561667 7.250197 1.377874 6.863505 25 C 10.628403 8.974020 8.577668 2.459861 5.388407 26 C 11.808489 10.036398 9.746067 3.743073 4.831445 27 C 13.042411 11.338007 10.981154 4.881152 3.508998 28 C 13.212784 11.681960 11.180678 5.072637 2.595990 29 C 12.180095 10.794349 10.188583 4.225115 3.509229 30 C 10.852341 9.419868 8.847103 2.838781 4.832691 31 C 14.573927 13.090497 12.553250 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168220 33 H 2.153088 3.226285 2.128823 7.333983 14.511138 34 H 5.897450 4.200938 4.476121 4.096001 11.191119 35 H 7.402211 6.849363 6.548323 5.492669 10.938718 36 H 6.015904 4.868407 4.027413 2.570608 9.722498 37 H 10.054406 8.028793 8.069411 3.351693 7.732175 38 H 11.851325 9.951117 9.796732 4.099404 5.634641 39 H 13.955146 12.179158 11.887667 5.847082 3.488647 40 H 12.498558 11.270178 10.563870 4.858556 3.489129 41 H 10.072750 8.790650 8.116327 2.463702 5.650720 42 H 3.932001 3.305297 2.070178 4.945700 12.132592 43 H 4.146391 2.796496 2.086430 5.127207 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630263 4.123131 2.682664 1.560884 0.000000 16 C 5.026571 5.057875 3.890900 2.586398 1.481529 17 C 5.719039 5.739022 4.980638 3.820039 2.454193 18 C 6.263764 5.854395 5.294660 4.365486 2.817868 19 C 5.707050 4.907957 4.480967 3.867363 2.423166 20 C 4.783794 3.852627 3.153200 2.665937 1.471834 21 C 5.472012 4.789829 2.596756 1.469786 1.577284 22 C 6.610819 6.175818 3.881169 2.616053 2.671886 23 C 8.507180 8.406346 6.082099 4.783934 4.869876 24 C 8.797548 8.378411 6.036685 4.829442 4.723297 25 C 10.196600 9.648354 7.316123 6.184784 5.964254 26 C 11.282989 10.873946 8.500952 7.331658 7.179915 27 C 12.574876 12.065494 9.705346 8.582921 8.358563 28 C 12.881700 12.164954 9.877307 8.846298 8.505879 29 C 11.953046 11.092739 8.887739 7.932491 7.518630 30 C 10.587878 9.788065 7.558105 6.561150 6.185780 31 C 14.280696 13.503663 11.239639 10.244329 9.867927 32 H 1.080353 3.137419 4.463946 4.874004 5.392692 33 H 3.152722 1.080371 2.872473 4.071814 4.445225 34 H 5.139000 5.499959 4.171089 2.766605 2.224231 35 H 7.326256 6.901928 6.326201 5.358631 3.800609 36 H 5.939904 4.879428 2.758617 2.181522 2.210482 37 H 9.280009 9.329190 7.023240 5.722628 5.843323 38 H 11.212595 10.991875 8.604161 7.386385 7.348627 39 H 13.428763 13.007794 10.623986 9.478310 9.295935 40 H 12.381852 11.370825 9.270588 8.414826 7.923567 41 H 9.910551 8.973140 6.840385 5.934951 5.484356 42 H 4.145063 2.665482 1.087029 2.177596 2.911985 43 H 3.901809 3.166327 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758805 2.369150 1.346058 0.000000 20 C 2.442441 2.733730 2.358451 1.332725 0.000000 21 C 2.635685 3.734914 4.063574 3.637944 2.650373 22 C 3.088577 4.138888 4.660656 4.591156 3.875186 23 C 4.716145 5.576512 6.321743 6.624451 6.135228 24 C 4.820871 5.567779 6.005781 6.185751 5.770227 25 C 6.076412 6.648212 6.898234 7.102495 6.836212 26 C 7.140143 7.693554 8.057471 8.377668 8.136413 27 C 8.348466 8.798870 9.029563 9.349420 9.199761 28 C 8.633527 8.990527 8.995607 9.219242 9.149833 29 C 7.788531 8.125283 7.983565 8.086805 8.024948 30 C 6.478394 6.915456 6.869698 6.946856 6.785813 31 C 9.999551 10.284694 10.206460 10.434267 10.433360 32 H 5.545085 6.156669 6.827315 6.427616 5.617482 33 H 5.554078 6.156199 6.029367 4.912722 3.902619 34 H 1.082993 2.110134 3.400635 3.841548 3.432883 35 H 3.304131 2.190350 1.088585 2.162414 3.331263 36 H 3.477798 4.390902 4.382184 3.706160 2.727277 37 H 5.538455 6.342161 7.176950 7.585807 7.140505 38 H 7.184570 7.807502 8.355225 8.744749 8.444559 39 H 9.206283 9.654277 9.957066 10.338389 10.192627 40 H 8.290751 8.543457 8.221694 8.238013 8.248104 41 H 5.939115 6.357095 6.162135 6.097206 5.930250 42 H 4.315946 5.255397 5.274476 4.259534 2.958185 43 H 4.670285 5.864429 6.283180 5.523949 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100871 4.723364 3.020313 2.507309 1.401420 27 C 7.285650 5.975220 4.404358 3.778538 2.422137 28 C 7.450713 6.306154 5.207705 4.267533 2.792417 29 C 6.488291 5.517891 4.955759 3.765189 2.422328 30 C 5.126389 4.131509 3.774792 2.485970 1.400774 31 C 8.831519 7.726771 6.621515 5.705480 4.230376 32 H 6.297429 7.325430 9.051929 9.463199 10.891767 33 H 5.004937 6.456862 8.791488 8.601546 9.775737 34 H 2.958478 3.054346 4.257475 4.664564 6.008174 35 H 4.881908 5.286512 6.702451 6.299606 7.006773 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931514 3.482871 1.080120 2.213063 2.945924 38 H 6.298224 4.843588 2.718592 2.735299 2.162834 39 H 8.231062 6.870105 5.065384 4.654244 3.406312 40 H 6.949395 6.155280 5.899386 4.635143 3.406685 41 H 4.468912 3.733053 4.043140 2.677195 2.147317 42 H 2.751393 4.143580 6.477006 6.201735 7.348503 43 H 3.087607 4.117352 6.093132 6.141659 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915172 13.234547 13.615065 12.741054 11.366034 33 H 11.059422 12.181475 12.161574 11.015785 9.766539 34 H 6.925844 8.205590 8.662971 7.960954 6.634037 35 H 8.109381 8.965362 8.855047 7.866602 6.880156 36 H 6.272949 7.337088 7.316459 6.227036 4.935363 37 H 2.908877 4.244459 5.283879 5.315243 4.317241 38 H 1.084481 2.132809 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083372 42 H 8.615461 9.730318 9.748826 8.657877 7.388559 43 H 8.523373 9.739267 9.983626 9.070057 7.753078 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451869 4.168915 0.000000 34 H 10.059083 5.528214 6.130940 0.000000 35 H 9.979600 7.856890 7.020236 4.186048 0.000000 36 H 8.635639 6.863088 4.858794 3.969495 5.130506 37 H 6.626134 9.746419 9.768498 4.951922 7.499840 38 H 4.586280 11.770456 11.275098 6.809364 8.467329 39 H 2.674206 14.048223 13.162665 8.982742 9.873017 40 H 2.674191 13.215155 11.196144 8.583299 8.042857 41 H 4.599868 10.737724 8.880552 6.245368 6.216028 42 H 11.057451 5.194265 2.568161 4.799962 6.248136 43 H 11.346103 4.809635 3.514665 4.755908 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626234 2.241127 0.000000 39 H 8.338200 4.694477 2.459334 0.000000 40 H 6.546266 6.338302 4.959181 4.301982 0.000000 41 H 4.127190 4.792622 4.296596 4.958213 2.482307 42 H 2.485810 7.482476 8.849719 10.701025 8.920882 43 H 3.241996 6.968883 8.559772 10.612544 9.504623 41 42 43 41 H 0.000000 42 H 6.565779 0.000000 43 H 7.118207 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637778 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965868716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000069 -0.000057 0.000037 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2913 1769. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000040 0.000000021 -0.000000983 2 9 0.000000092 0.000001419 -0.000000084 3 9 0.000000174 0.000001163 0.000000991 4 8 -0.000000036 0.000000661 -0.000000710 5 1 0.000000123 0.000001198 -0.000001042 6 7 0.000000169 0.000002219 0.000000363 7 7 0.000000204 0.000001978 -0.000000526 8 7 0.000000452 0.000001430 -0.000000012 9 7 -0.000000145 -0.000000625 -0.000000019 10 7 -0.000000546 -0.000003737 0.000000630 11 6 0.000000429 0.000002508 -0.000000879 12 6 0.000000314 0.000002335 0.000000558 13 6 0.000000092 0.000000998 0.000000057 14 6 0.000000154 0.000001381 -0.000000199 15 6 -0.000000109 0.000000612 0.000000223 16 6 0.000000218 0.000000956 -0.000000205 17 6 0.000000438 0.000001470 0.000000203 18 6 0.000000114 0.000001340 0.000000768 19 6 0.000000091 0.000000786 0.000001283 20 6 0.000000591 0.000001447 0.000000732 21 6 0.000000207 0.000000219 0.000000377 22 6 -0.000000117 -0.000000287 -0.000000542 23 6 -0.000000357 -0.000000931 -0.000000759 24 6 -0.000000103 -0.000001102 -0.000000531 25 6 -0.000000229 -0.000001675 -0.000000189 26 6 -0.000000455 -0.000002061 -0.000000391 27 6 -0.000000365 -0.000002639 -0.000000522 28 6 -0.000000423 -0.000002615 0.000000377 29 6 -0.000000340 -0.000002392 0.000000642 30 6 -0.000000179 -0.000001609 0.000000460 31 6 -0.000000320 -0.000003227 0.000000281 32 1 0.000000333 0.000002793 -0.000000702 33 1 0.000000395 0.000001830 0.000000748 34 1 0.000000103 0.000001031 -0.000000604 35 1 0.000000279 0.000001125 0.000001107 36 1 0.000000033 0.000000041 0.000000366 37 1 -0.000000263 -0.000001059 -0.000001404 38 1 -0.000000342 -0.000001935 -0.000001082 39 1 -0.000000468 -0.000002887 -0.000000676 40 1 -0.000000288 -0.000002384 0.000001074 41 1 -0.000000185 -0.000001436 0.000000709 42 1 0.000000221 0.000000849 0.000000415 43 1 0.000000006 0.000000797 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 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 0.000000293 RMS 0.000000071 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 69 DE= -3.55D-11 DEPred=-1.77D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00109 0.00232 0.00383 0.00834 Eigenvalues --- 0.01178 0.01490 0.01550 0.01723 0.01742 Eigenvalues --- 0.01811 0.01886 0.01984 0.02013 0.02079 Eigenvalues --- 0.02102 0.02146 0.02156 0.02174 0.02186 Eigenvalues --- 0.02200 0.02206 0.02219 0.02248 0.02377 Eigenvalues --- 0.02472 0.02513 0.02529 0.02563 0.02730 Eigenvalues --- 0.03243 0.03597 0.04279 0.05172 0.05754 Eigenvalues --- 0.05870 0.05962 0.06706 0.06764 0.07390 Eigenvalues --- 0.07982 0.08589 0.09157 0.09989 0.12239 Eigenvalues --- 0.12867 0.14277 0.15777 0.15885 0.15982 Eigenvalues --- 0.15991 0.16002 0.16009 0.16034 0.16129 Eigenvalues --- 0.16419 0.16908 0.18090 0.19670 0.21087 Eigenvalues --- 0.21990 0.22353 0.22802 0.22845 0.23707 Eigenvalues --- 0.23939 0.24191 0.24642 0.24772 0.24792 Eigenvalues --- 0.25077 0.26014 0.26801 0.27293 0.28204 Eigenvalues --- 0.29551 0.30144 0.30738 0.31662 0.32641 Eigenvalues --- 0.33306 0.34209 0.34432 0.34598 0.34999 Eigenvalues --- 0.35016 0.35210 0.35271 0.35359 0.35430 Eigenvalues --- 0.35465 0.35545 0.35592 0.35681 0.35930 Eigenvalues --- 0.36134 0.36233 0.37916 0.40218 0.42026 Eigenvalues --- 0.42531 0.43537 0.45793 0.46112 0.46349 Eigenvalues --- 0.46665 0.47433 0.48053 0.49098 0.49749 Eigenvalues --- 0.50848 0.51419 0.52088 0.52323 0.53611 Eigenvalues --- 0.55018 0.55466 0.57045 0.58963 0.61944 Eigenvalues --- 0.65030 0.68376 1.29896 Eigenvalue 1 is 9.99D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49988 0.49536 0.47900 0.47448 -0.06786 D78 D75 D77 D92 D80 1 -0.06594 -0.06474 -0.06281 0.06227 -0.06056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.48935768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23956 0.76044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 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0.00001 0.00001 3.06664 D55 -2.48409 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00001 0.52023 D57 1.22962 0.00000 0.00000 0.00001 0.00002 1.22964 D58 -2.04925 -0.00000 0.00000 0.00001 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03008 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00001 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00001 -0.00000 0.00001 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00001 0.00000 -0.00000 2.65592 D73 2.74662 -0.00000 -0.00000 -0.00001 -0.00001 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11292 0.00000 0.00001 -0.00002 -0.00001 -0.11293 D76 3.01544 0.00000 0.00001 -0.00002 -0.00001 3.01543 D77 1.20663 0.00000 0.00001 -0.00002 -0.00001 1.20662 D78 -1.94820 -0.00000 0.00001 -0.00002 -0.00001 -1.94821 D79 -2.73020 0.00000 0.00001 -0.00002 -0.00001 -2.73020 D80 0.39816 0.00000 0.00001 -0.00002 -0.00001 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D82 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13237 0.00000 0.00001 -0.00000 0.00001 -3.13236 D84 0.00324 0.00000 0.00001 0.00000 0.00001 0.00324 D85 -3.05926 0.00000 0.00009 -0.00000 0.00009 -3.05917 D86 0.08364 0.00000 0.00009 -0.00000 0.00009 0.08373 D87 0.08857 0.00000 0.00010 -0.00000 0.00009 0.08866 D88 -3.05171 0.00000 0.00010 -0.00000 0.00009 -3.05161 D89 -3.13540 0.00000 0.00001 -0.00000 0.00000 -3.13539 D90 0.01189 0.00000 0.00001 -0.00000 0.00001 0.01190 D91 0.00489 -0.00000 0.00001 -0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00001 0.00000 0.00001 -3.13100 D93 3.13651 -0.00000 -0.00001 0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 0.00000 -0.00001 -0.00000 -0.00001 3.13348 D100 -0.00537 -0.00000 -0.00001 -0.00000 -0.00001 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13784 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.064545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646352 5.301160 7.296636 2 9 0 -1.111859 7.921372 3.842692 3 9 0 3.888642 9.620271 3.883427 4 8 0 3.115092 5.624586 4.903703 5 1 0 3.257144 5.387645 3.965595 6 7 0 5.256349 7.457108 0.950227 7 7 0 4.349528 6.053181 2.457974 8 7 0 4.951255 7.088513 3.082104 9 7 0 2.054180 7.542694 8.479312 10 7 0 -0.390725 9.413264 15.446702 11 6 0 4.555739 6.320169 1.180942 12 6 0 5.483429 7.914734 2.169789 13 6 0 4.939472 7.173663 4.534501 14 6 0 3.539703 6.927071 5.063236 15 6 0 2.419458 8.005466 4.927336 16 6 0 1.063554 7.509359 4.595172 17 6 0 0.117134 8.360168 4.154965 18 6 0 0.345647 9.791493 4.256667 19 6 0 1.633287 10.180017 4.202778 20 6 0 2.658811 9.344517 4.365243 21 6 0 3.075372 7.577896 6.296564 22 6 0 2.296028 6.917901 7.364741 23 6 0 1.008655 5.522741 8.872133 24 6 0 1.323604 6.765067 9.351146 25 6 0 0.953262 7.318339 10.667591 26 6 0 0.296658 6.535759 11.626973 27 6 0 -0.052235 7.069682 12.857086 28 6 0 0.257860 8.404610 13.144286 29 6 0 0.916857 9.196085 12.197433 30 6 0 1.260078 8.651439 10.969050 31 6 0 -0.101439 8.963278 14.419638 32 1 0 4.187729 5.672890 0.398152 33 1 0 6.011153 8.818593 2.437645 34 1 0 0.834439 6.458555 4.722423 35 1 0 -0.485763 10.427462 4.555527 36 1 0 3.702602 8.371894 6.689579 37 1 0 0.444490 4.734109 9.347986 38 1 0 0.058009 5.498510 11.418983 39 1 0 -0.559879 6.460598 13.596351 40 1 0 1.154735 10.228755 12.426678 41 1 0 1.769925 9.254985 10.227777 42 1 0 5.325951 8.148639 4.820313 43 1 0 5.584717 6.391763 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944122 5.281376 0.000000 4 O 2.826293 4.926264 4.195812 0.000000 5 H 3.701077 5.052036 4.280264 0.977940 0.000000 6 N 7.612956 7.009705 3.892757 4.855213 4.167966 7 N 5.593331 5.935851 3.868909 2.772926 1.977160 8 N 5.646176 6.167131 2.860256 2.972003 2.558030 9 N 2.567007 5.627206 5.366912 4.194002 5.144415 10 N 9.353217 11.721725 12.331471 11.738810 12.701511 11 C 6.848696 6.463005 4.317304 4.051944 3.210957 12 C 6.916538 6.804151 2.896334 4.281131 3.816732 13 C 4.688315 6.136471 2.741174 2.421634 2.518678 14 C 3.349095 4.910742 2.960918 1.379207 1.911671 15 C 3.677574 3.695095 2.419885 2.480535 2.911984 16 C 3.537472 2.338462 3.597729 2.802921 3.116067 17 C 4.643935 1.341820 3.985708 4.126956 4.327981 18 C 5.576409 2.406877 3.566712 5.044957 5.287288 19 C 5.777143 3.573090 2.345619 4.841383 5.065569 20 C 5.095771 4.064032 1.349323 3.786294 4.021761 21 C 2.868060 4.865425 3.264343 2.399387 3.203694 22 C 1.743722 5.002547 4.686019 2.898316 3.849626 23 C 1.714043 5.961987 7.069035 4.493983 5.398895 24 C 2.543266 6.132828 6.680386 4.928475 5.885578 25 C 3.989075 7.155950 7.742107 6.384724 7.345216 26 C 4.700822 8.031119 9.076292 7.346848 8.293333 27 C 6.077127 9.116330 10.127318 8.681967 9.635344 28 C 6.764195 9.414314 10.021174 9.154208 10.116628 29 C 6.302413 8.691506 8.839351 8.413461 9.367193 30 C 4.986000 7.546129 7.619320 7.027897 7.980539 31 C 8.197746 10.676062 11.285572 10.585176 11.547824 32 H 7.361106 6.708664 5.274316 4.631725 3.697838 33 H 7.418465 7.315495 2.690358 4.966920 4.657317 34 H 2.936894 2.588790 4.475323 2.435106 2.754839 35 H 6.191815 2.679668 4.498744 6.012902 6.305325 36 H 3.745142 5.611307 3.076938 3.328997 4.065005 37 H 2.444187 6.548979 8.099269 5.260866 6.108049 38 H 4.422163 8.039841 9.404641 7.197953 8.111705 39 H 6.774818 9.877875 11.140636 9.474516 10.415007 40 H 7.130232 9.173128 8.990642 9.035293 9.972281 41 H 4.923372 7.131095 6.698745 6.582935 7.508866 42 H 5.270651 6.515581 2.260379 3.356441 3.554376 43 H 4.715431 6.956766 3.797977 2.586354 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613909 6.142409 0.000000 10 N 15.680044 14.229098 13.668376 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412549 12 C 1.322241 2.198673 1.340958 7.190845 14.595468 13 C 3.609401 2.432176 1.454939 4.901289 12.349209 14 C 4.488280 2.864767 2.437915 3.775626 11.377425 15 C 4.915897 3.692470 3.264304 3.600573 10.978893 16 C 5.555887 4.181590 4.192936 4.008615 11.112852 17 C 6.123512 5.110296 5.112423 4.808366 11.352103 18 C 6.363717 5.765530 5.467845 5.080050 11.220614 19 C 5.578521 5.239569 4.671426 5.041960 11.450343 20 C 4.687414 4.162823 3.462846 4.531855 11.493613 21 C 5.775341 4.322384 3.753823 2.410076 9.955272 22 C 7.085212 5.388967 5.041857 1.300434 8.874885 23 C 9.194633 7.251499 7.177755 2.308168 7.766557 24 C 9.301658 7.561667 7.250197 1.377874 6.863504 25 C 10.628404 8.974021 8.577667 2.459861 5.388406 26 C 11.808486 10.036393 9.746056 3.743070 4.831445 27 C 13.042410 11.338003 10.981145 4.881150 3.508998 28 C 13.212787 11.681962 11.180679 5.072637 2.595990 29 C 12.180101 10.794357 10.188594 4.225118 3.509229 30 C 10.852346 9.419875 8.847115 2.838785 4.832691 31 C 14.573931 13.090500 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153087 3.226285 2.128824 7.333983 14.511142 34 H 5.897444 4.200941 4.476122 4.096016 11.191135 35 H 7.402232 6.849387 6.548338 5.492657 10.938707 36 H 6.015906 4.868411 4.027416 2.570606 9.722499 37 H 10.054405 8.028794 8.069413 3.351693 7.732168 38 H 11.851316 9.951104 9.796710 4.099396 5.634642 39 H 13.955143 12.179151 11.887652 5.847078 3.488646 40 H 12.498567 11.270190 10.563889 4.858561 3.489129 41 H 10.072758 8.790662 8.116348 2.463710 5.650720 42 H 3.932000 3.305298 2.070177 4.945699 12.132593 43 H 4.146393 2.796495 2.086429 5.127197 12.455652 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622925 1.516484 0.000000 15 C 4.630269 4.123131 2.682664 1.560882 0.000000 16 C 5.026579 5.057876 3.890902 2.586399 1.481530 17 C 5.719059 5.739029 4.980641 3.820039 2.454194 18 C 6.263789 5.854407 5.294663 4.365485 2.817868 19 C 5.707070 4.907967 4.480967 3.867359 2.423163 20 C 4.783806 3.852631 3.153201 2.665936 1.471835 21 C 5.472015 4.789829 2.596756 1.469787 1.577284 22 C 6.610820 6.175818 3.881168 2.616053 2.671886 23 C 8.507180 8.406345 6.082098 4.783935 4.869878 24 C 8.797549 8.378410 6.036681 4.829441 4.723302 25 C 10.196602 9.648353 7.316118 6.184784 5.964260 26 C 11.282989 10.873937 8.500930 7.331651 7.179935 27 C 12.574877 12.065488 9.705327 8.582916 8.358582 28 C 12.881703 12.164955 9.877304 8.846298 8.505887 29 C 11.953051 11.092749 8.887753 7.932497 7.518623 30 C 10.587882 9.788075 7.558120 6.561156 6.185770 31 C 14.280701 13.503666 11.239637 10.244330 9.867934 32 H 1.080353 3.137420 4.463947 4.874005 5.392699 33 H 3.152722 1.080371 2.872473 4.071812 4.445223 34 H 5.138999 5.499954 4.171090 2.766606 2.224232 35 H 7.326283 6.901942 6.326202 5.358627 3.800607 36 H 5.939908 4.879430 2.758617 2.181523 2.210482 37 H 9.280009 9.329190 7.023241 5.722630 5.843323 38 H 11.212591 10.991856 8.604122 7.386372 7.348657 39 H 13.428763 13.007782 10.623957 9.478303 9.295962 40 H 12.381860 11.370842 9.270614 8.414836 7.923552 41 H 9.910557 8.973157 6.840419 5.934963 5.484330 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901810 3.166330 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650373 22 C 3.088580 4.138885 4.660648 4.591147 3.875186 23 C 4.716149 5.576510 6.321736 6.624444 6.135230 24 C 4.820880 5.567783 6.005777 6.185747 5.770231 25 C 6.076423 6.648218 6.898233 7.102494 6.836218 26 C 7.140186 7.693608 8.057519 8.377700 8.136438 27 C 8.348504 8.798917 9.029605 9.349449 9.199785 28 C 8.633538 8.990532 8.995606 9.219243 9.149841 29 C 7.788513 8.125244 7.983517 8.086772 8.024938 30 C 6.478370 6.915411 6.869642 6.946817 6.785799 31 C 9.999561 10.284698 10.206459 10.434268 10.433369 32 H 5.545094 6.156692 6.827344 6.427640 5.617495 33 H 5.554076 6.156201 6.029373 4.912727 3.902619 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390898 4.382176 3.706150 2.727276 37 H 5.538456 6.342155 7.176938 7.585797 7.140505 38 H 7.184639 7.807595 8.355310 8.744805 8.444596 39 H 9.206338 9.654350 9.957135 10.338436 10.192660 40 H 8.290712 8.543387 8.221611 8.237955 8.248082 41 H 5.939058 6.357001 6.162025 6.097127 5.930214 42 H 4.315947 5.255398 5.274475 4.259532 2.958184 43 H 4.670287 5.864432 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306155 5.207702 4.267532 2.792417 29 C 6.488295 5.517894 4.955755 3.765188 2.422328 30 C 5.126393 4.131512 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621512 5.705479 4.230376 32 H 6.297432 7.325432 9.051929 9.463201 10.891770 33 H 5.004937 6.456862 8.791488 8.601545 9.775737 34 H 2.958483 3.054355 4.257487 4.664580 6.008192 35 H 4.881897 5.286498 6.702437 6.299595 7.006765 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298214 4.843581 2.718596 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654244 3.406311 40 H 6.949403 6.155284 5.899381 4.635143 3.406685 41 H 4.468921 3.733059 4.043136 2.677195 2.147317 42 H 2.751394 4.143581 6.477008 6.201733 7.348501 43 H 3.087604 4.117347 6.093126 6.141648 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915176 13.234552 13.615070 12.741057 11.366036 33 H 11.059410 12.181466 12.161577 11.015798 9.766551 34 H 6.925893 8.205633 8.662988 7.960945 6.634023 35 H 8.109432 8.965406 8.855037 7.866533 6.880079 36 H 6.272935 7.337077 7.316459 6.227047 4.935376 37 H 2.908880 4.244458 5.283873 5.315234 4.317233 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730301 9.748826 8.657895 7.388578 43 H 8.523330 9.739229 9.983614 9.070072 7.753097 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451873 4.168915 0.000000 34 H 10.059100 5.528213 6.130934 0.000000 35 H 9.979590 7.856924 7.020243 4.186049 0.000000 36 H 8.635640 6.863092 4.858796 3.969499 5.130491 37 H 6.626128 9.746419 9.768498 4.951930 7.499820 38 H 4.586281 11.770460 11.275075 6.809439 8.467425 39 H 2.674206 14.048229 13.162649 8.982802 9.873095 40 H 2.674191 13.215158 11.196166 8.583271 8.042744 41 H 4.599869 10.737724 8.880576 6.245325 6.215887 42 H 11.057452 5.194265 2.568160 4.799963 6.248133 43 H 11.346092 4.809636 3.514669 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626210 2.241140 0.000000 39 H 8.338183 4.694479 2.459336 0.000000 40 H 6.546286 6.338291 4.959182 4.301982 0.000000 41 H 4.127219 4.792612 4.296595 4.958213 2.482307 42 H 2.485812 7.482479 8.849681 10.700997 8.920914 43 H 3.241992 6.968882 8.559703 10.612489 9.504658 41 42 43 41 H 0.000000 42 H 6.565820 0.000000 43 H 7.118255 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277745 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962116647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000080 0.000056 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000033 -0.000000102 -0.000001010 2 9 0.000000145 0.000001435 -0.000000078 3 9 0.000000169 0.000001224 0.000001035 4 8 0.000000071 0.000000735 -0.000000807 5 1 0.000000087 0.000001301 -0.000000857 6 7 0.000000362 0.000002466 0.000000137 7 7 0.000000217 0.000001940 -0.000000532 8 7 0.000000248 0.000001550 -0.000000155 9 7 -0.000000102 -0.000000611 -0.000000037 10 7 -0.000000543 -0.000003671 0.000000720 11 6 0.000000368 0.000002487 -0.000000518 12 6 0.000000303 0.000002111 0.000000468 13 6 0.000000203 0.000000989 0.000000067 14 6 0.000000089 0.000000891 -0.000000119 15 6 0.000000065 0.000000988 0.000000122 16 6 0.000000258 0.000001022 -0.000000106 17 6 0.000000241 0.000001407 0.000000194 18 6 0.000000117 0.000001154 0.000000876 19 6 0.000000331 0.000001262 0.000001124 20 6 0.000000329 0.000000996 0.000000774 21 6 0.000000153 0.000000175 0.000000142 22 6 -0.000000080 -0.000000217 -0.000000417 23 6 -0.000000257 -0.000000921 -0.000000899 24 6 -0.000000175 -0.000001094 -0.000000458 25 6 -0.000000251 -0.000001636 -0.000000218 26 6 -0.000000400 -0.000002121 -0.000000487 27 6 -0.000000422 -0.000002586 -0.000000365 28 6 -0.000000410 -0.000002649 0.000000322 29 6 -0.000000302 -0.000002288 0.000000669 30 6 -0.000000204 -0.000001649 0.000000444 31 6 -0.000000342 -0.000003341 0.000000187 32 1 0.000000353 0.000002817 -0.000000681 33 1 0.000000349 0.000001827 0.000000797 34 1 0.000000104 0.000001014 -0.000000576 35 1 0.000000240 0.000001119 0.000001066 36 1 0.000000030 0.000000013 0.000000399 37 1 -0.000000247 -0.000001027 -0.000001393 38 1 -0.000000369 -0.000001907 -0.000001063 39 1 -0.000000480 -0.000002879 -0.000000716 40 1 -0.000000260 -0.000002418 0.000001077 41 1 -0.000000163 -0.000001450 0.000000741 42 1 0.000000168 0.000000825 0.000000430 43 1 0.000000043 0.000000820 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003671 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 70 DE= 4.77D-11 DEPred=-2.06D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00137 0.00228 0.00432 0.00846 Eigenvalues --- 0.01179 0.01519 0.01563 0.01738 0.01782 Eigenvalues --- 0.01810 0.01885 0.01985 0.02023 0.02081 Eigenvalues --- 0.02103 0.02146 0.02160 0.02184 0.02187 Eigenvalues --- 0.02200 0.02206 0.02223 0.02247 0.02378 Eigenvalues --- 0.02495 0.02513 0.02535 0.02577 0.02738 Eigenvalues --- 0.03208 0.03644 0.04282 0.05182 0.05780 Eigenvalues --- 0.05891 0.06005 0.06691 0.06728 0.07388 Eigenvalues --- 0.08177 0.08596 0.09198 0.10112 0.12378 Eigenvalues --- 0.12919 0.14680 0.15766 0.15907 0.15994 Eigenvalues --- 0.16002 0.16008 0.16028 0.16049 0.16152 Eigenvalues --- 0.16482 0.16994 0.18120 0.20012 0.21101 Eigenvalues --- 0.22001 0.22558 0.22776 0.22841 0.23713 Eigenvalues --- 0.23952 0.24199 0.24651 0.24796 0.24957 Eigenvalues --- 0.25118 0.26027 0.27049 0.27329 0.28300 Eigenvalues --- 0.29665 0.30012 0.30698 0.31676 0.32648 Eigenvalues --- 0.33143 0.33643 0.34308 0.34553 0.34974 Eigenvalues --- 0.35017 0.35217 0.35294 0.35365 0.35430 Eigenvalues --- 0.35460 0.35543 0.35606 0.35681 0.35924 Eigenvalues --- 0.36138 0.36144 0.37426 0.40341 0.42059 Eigenvalues --- 0.42536 0.43527 0.45794 0.46129 0.46594 Eigenvalues --- 0.46854 0.47729 0.48132 0.49563 0.49982 Eigenvalues --- 0.50738 0.51416 0.52027 0.52504 0.53826 Eigenvalues --- 0.55253 0.56296 0.57118 0.59237 0.62111 Eigenvalues --- 0.65270 0.68022 1.29887 Eigenvalue 1 is 4.66D-05 Eigenvector: D87 D88 D85 D86 D83 1 -0.50514 -0.50200 -0.48136 -0.47822 -0.06286 D92 D90 D4 D99 D84 1 -0.06243 -0.05931 0.05065 0.04829 -0.04005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.44598182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47139 0.52861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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0.00000 -0.00000 0.00000 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 -0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.06664 D55 -2.48407 0.00000 -0.00001 0.00001 0.00000 -2.48407 D56 0.52023 0.00000 -0.00000 0.00001 0.00000 0.52024 D57 1.22964 -0.00000 -0.00001 0.00001 0.00000 1.22964 D58 -2.04924 -0.00000 -0.00001 0.00001 0.00000 -2.04923 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 0.00001 -0.00001 -0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00001 0.00002 -0.11291 D76 3.01543 0.00000 0.00000 0.00001 0.00002 3.01544 D77 1.20662 -0.00000 0.00000 0.00001 0.00001 1.20664 D78 -1.94821 0.00000 0.00001 0.00001 0.00001 -1.94819 D79 -2.73020 -0.00000 0.00000 0.00001 0.00001 -2.73019 D80 0.39815 0.00000 0.00000 0.00001 0.00001 0.39817 D81 0.00818 0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 -0.00001 0.00000 -0.00001 -3.13236 D84 0.00324 -0.00000 -0.00000 0.00000 -0.00000 0.00324 D85 -3.05917 -0.00000 -0.00005 -0.00000 -0.00005 -3.05922 D86 0.08373 -0.00000 -0.00005 0.00000 -0.00005 0.08369 D87 0.08866 -0.00000 -0.00005 -0.00000 -0.00005 0.08861 D88 -3.05161 -0.00000 -0.00005 0.00000 -0.00005 -3.05166 D89 -3.13539 0.00000 -0.00000 0.00000 -0.00000 -3.13540 D90 0.01190 -0.00000 -0.00001 0.00000 -0.00001 0.01190 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00001 -0.00000 -0.00001 -3.13101 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13651 D94 -0.00397 -0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.248486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646391 5.301145 7.296650 2 9 0 -1.111864 7.921354 3.842723 3 9 0 3.888631 9.620270 3.883418 4 8 0 3.115104 5.624584 4.903704 5 1 0 3.257147 5.387646 3.965594 6 7 0 5.256339 7.457117 0.950218 7 7 0 4.349513 6.053195 2.457965 8 7 0 4.951251 7.088521 3.082095 9 7 0 2.054186 7.542693 8.479312 10 7 0 -0.390752 9.413280 15.446684 11 6 0 4.555722 6.320183 1.180933 12 6 0 5.483428 7.914740 2.169780 13 6 0 4.939476 7.173668 4.534493 14 6 0 3.539710 6.927070 5.063235 15 6 0 2.419461 8.005461 4.927340 16 6 0 1.063557 7.509349 4.595186 17 6 0 0.117130 8.360155 4.154987 18 6 0 0.345639 9.791481 4.256689 19 6 0 1.633277 10.180009 4.202790 20 6 0 2.658805 9.344513 4.365245 21 6 0 3.075383 7.577893 6.296565 22 6 0 2.296045 6.917895 7.364745 23 6 0 1.008688 5.522728 8.872143 24 6 0 1.323618 6.765062 9.351148 25 6 0 0.953265 7.318339 10.667588 26 6 0 0.296617 6.535774 11.626954 27 6 0 -0.052282 7.069701 12.857063 28 6 0 0.257847 8.404618 13.144276 29 6 0 0.916886 9.196079 12.197439 30 6 0 1.260115 8.651428 10.969060 31 6 0 -0.101459 8.963290 14.419624 32 1 0 4.187704 5.672909 0.398143 33 1 0 6.011160 8.818594 2.437636 34 1 0 0.834447 6.458545 4.722438 35 1 0 -0.485771 10.427446 4.555557 36 1 0 3.702612 8.371894 6.689578 37 1 0 0.444536 4.734089 9.348001 38 1 0 0.057936 5.498535 11.418953 39 1 0 -0.559961 6.460629 13.596315 40 1 0 1.154791 10.228740 12.426694 41 1 0 1.769993 9.254963 10.227800 42 1 0 5.325952 8.148646 4.820303 43 1 0 5.584726 6.391771 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138393 0.000000 3 F 5.944126 5.281375 0.000000 4 O 2.826291 4.926266 4.195812 0.000000 5 H 3.701074 5.052033 4.280260 0.977940 0.000000 6 N 7.612959 7.009716 3.892752 4.855216 4.167970 7 N 5.593328 5.935841 3.868895 2.772925 1.977160 8 N 5.646174 6.167133 2.860250 2.972004 2.558033 9 N 2.567007 5.627185 5.366913 4.194003 5.144414 10 N 9.353217 11.721680 12.331468 11.738811 12.701509 11 C 6.848696 6.463003 4.317291 4.051946 3.210959 12 C 6.916539 6.804164 2.896336 4.281134 3.816736 13 C 4.688311 6.136472 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960919 1.379207 1.911671 15 C 3.677579 3.695095 2.419885 2.480535 2.911980 16 C 3.537481 2.338462 3.597728 2.802922 3.116063 17 C 4.643945 1.341820 3.985707 4.126957 4.327977 18 C 5.576418 2.406877 3.566712 5.044958 5.287285 19 C 5.777149 3.573089 2.345619 4.841383 5.065566 20 C 5.095777 4.064032 1.349323 3.786294 4.021757 21 C 2.868060 4.865424 3.264346 2.399387 3.203693 22 C 1.743722 5.002541 4.686021 2.898316 3.849624 23 C 1.714043 5.961981 7.069038 4.493982 5.398893 24 C 2.543266 6.132808 6.680388 4.928476 5.885576 25 C 3.989075 7.155919 7.742108 6.384725 7.345215 26 C 4.700823 8.031059 9.076290 7.346852 8.293333 27 C 6.077127 9.116269 10.127315 8.681971 9.635344 28 C 6.764195 9.414274 10.021173 9.154209 10.116627 29 C 6.302414 8.691492 8.839353 8.413460 9.367191 30 C 4.986001 7.546123 7.619323 7.027895 7.980536 31 C 8.197746 10.676019 11.285569 10.585177 11.547823 32 H 7.361105 6.708655 5.274300 4.631726 3.697839 33 H 7.418468 7.315516 2.690372 4.966924 4.657322 34 H 2.936903 2.588791 4.475321 2.435107 2.754834 35 H 6.191823 2.679668 4.498744 6.012903 6.305322 36 H 3.745141 5.611306 3.076944 3.328997 4.065005 37 H 2.444187 6.548979 8.099273 5.260864 6.108046 38 H 4.422164 8.039760 9.404638 7.197960 8.111708 39 H 6.774819 9.877797 11.140631 9.474521 10.415008 40 H 7.130233 9.173130 8.990644 9.035290 9.972277 41 H 4.923372 7.131117 6.698751 6.582931 7.508861 42 H 5.270648 6.515581 2.260381 3.356441 3.554378 43 H 4.715424 6.956766 3.797977 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680044 14.229094 13.668378 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412544 12 C 1.322241 2.198673 1.340958 7.190849 14.595472 13 C 3.609401 2.432177 1.454939 4.901293 12.349215 14 C 4.488282 2.864763 2.437915 3.775626 11.377425 15 C 4.915899 3.692459 3.264302 3.600567 10.978882 16 C 5.555893 4.181579 4.192935 4.008602 11.112830 17 C 6.123520 5.110285 5.112423 4.808348 11.352068 18 C 6.363724 5.765518 5.467844 5.080032 11.220575 19 C 5.578525 5.239555 4.671424 5.041948 11.450316 20 C 4.687415 4.162810 3.462843 4.531850 11.493599 21 C 5.775343 4.322379 3.753822 2.410076 9.955271 22 C 7.085214 5.388963 5.041856 1.300434 8.874885 23 C 9.194635 7.251495 7.177755 2.308168 7.766558 24 C 9.301660 7.561664 7.250198 1.377874 6.863504 25 C 10.628405 8.974018 8.577669 2.459861 5.388406 26 C 11.808489 10.036394 9.746064 3.743072 4.831445 27 C 13.042412 11.338003 10.981151 4.881151 3.508998 28 C 13.212787 11.681959 11.180681 5.072637 2.595990 29 C 12.180100 10.794350 10.188591 4.225116 3.509229 30 C 10.852345 9.419869 8.847111 2.838783 4.832691 31 C 14.573931 13.090496 12.553254 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168217 33 H 2.153088 3.226285 2.128823 7.333991 14.511150 34 H 5.897451 4.200932 4.476122 4.096003 11.191115 35 H 7.402240 6.849375 6.548337 5.492635 10.938658 36 H 6.015907 4.868407 4.027416 2.570609 9.722501 37 H 10.054407 8.028790 8.069411 3.351693 7.732172 38 H 11.851323 9.951109 9.796723 4.099400 5.634641 39 H 13.955146 12.179153 11.887662 5.847080 3.488646 40 H 12.498564 11.270181 10.563882 4.858558 3.489129 41 H 10.072755 8.790653 8.116340 2.463706 5.650720 42 H 3.932000 3.305297 2.070177 4.945703 12.132600 43 H 4.146391 2.796501 2.086430 5.127205 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123137 2.682663 1.560882 0.000000 16 C 5.026575 5.057884 3.890902 2.586398 1.481530 17 C 5.719054 5.739041 4.980642 3.820039 2.454194 18 C 6.263783 5.854418 5.294663 4.365485 2.817868 19 C 5.707062 4.907976 4.480966 3.867359 2.423163 20 C 4.783796 3.852637 3.153200 2.665936 1.471835 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671885 23 C 8.507179 8.406348 6.082098 4.783935 4.869878 24 C 8.797547 8.378414 6.036684 4.829442 4.723297 25 C 10.196599 9.648358 7.316124 6.184785 5.964253 26 C 11.282988 10.873945 8.500944 7.331656 7.179921 27 C 12.574875 12.065496 9.705340 8.582919 8.358568 28 C 12.881699 12.164959 9.877310 8.846299 8.505877 29 C 11.953046 11.092749 8.887751 7.932495 7.518619 30 C 10.587878 9.788075 7.558117 6.561153 6.185769 31 C 14.280696 13.503669 11.239643 10.244331 9.867924 32 H 1.080353 3.137420 4.463947 4.874002 5.392690 33 H 3.152722 1.080371 2.872472 4.071818 4.445235 34 H 5.138997 5.499962 4.171089 2.766606 2.224232 35 H 7.326278 6.901953 6.326201 5.358626 3.800607 36 H 5.939906 4.879433 2.758617 2.181523 2.210482 37 H 9.280008 9.329192 7.023239 5.722629 5.843325 38 H 11.212592 10.991869 8.604144 7.386380 7.348640 39 H 13.428762 13.007793 10.623975 9.478308 9.295944 40 H 12.381853 11.370839 9.270606 8.414831 7.923551 41 H 9.910551 8.973153 6.840406 5.934957 5.484336 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901812 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637935 2.650374 22 C 3.088576 4.138880 4.660643 4.591144 3.875186 23 C 4.716147 5.576507 6.321733 6.624442 6.135231 24 C 4.820868 5.567766 6.005761 6.185737 5.770227 25 C 6.076407 6.648194 6.898208 7.102478 6.836211 26 C 7.140155 7.693560 8.057471 8.377668 8.136422 27 C 8.348473 8.798869 9.029555 9.349415 9.199768 28 C 8.633518 8.990501 8.995571 9.219219 9.149830 29 C 7.788506 8.125233 7.983504 8.086764 8.024935 30 C 6.478368 6.915406 6.869637 6.946814 6.785799 31 C 9.999539 10.284664 10.206421 10.434242 10.433356 32 H 5.545086 6.156682 6.827333 6.427626 5.617482 33 H 5.554091 6.156221 6.029394 4.912746 3.902634 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390896 4.382174 3.706149 2.727278 37 H 5.538457 6.342156 7.176939 7.585799 7.140508 38 H 7.184597 7.807533 8.355249 8.744764 8.444576 39 H 9.206299 9.654290 9.957073 10.338394 10.192639 40 H 8.290714 8.543389 8.221612 8.237956 8.248083 41 H 5.939071 6.357020 6.162046 6.097143 5.930224 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126391 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297428 7.325428 9.051926 9.463196 10.891765 33 H 5.004944 6.456868 8.791493 8.601552 9.775745 34 H 2.958482 3.054351 4.257484 4.664569 6.008176 35 H 4.881894 5.286491 6.702432 6.299575 7.006733 36 H 1.085501 2.132696 4.487601 3.914777 4.949086 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298220 4.843585 2.718594 2.735298 2.162834 39 H 8.231060 6.870104 5.065384 4.654244 3.406311 40 H 6.949399 6.155281 5.899384 4.635143 3.406685 41 H 4.468917 3.733056 4.043138 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201737 7.348506 43 H 3.087604 4.117348 6.093127 6.141656 7.420861 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915170 13.234545 13.615062 12.741050 11.366030 33 H 11.059423 12.181479 12.161585 11.015802 9.766554 34 H 6.925863 8.205603 8.662969 7.960938 6.634020 35 H 8.109372 8.965343 8.854993 7.866517 6.880072 36 H 6.272944 7.337084 7.316461 6.227045 4.935372 37 H 2.908879 4.244459 5.283876 5.315239 4.317238 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615455 9.730315 9.748833 8.657893 7.388575 43 H 8.523356 9.739254 9.983628 9.070073 7.753094 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059080 5.528207 6.130947 0.000000 35 H 9.979543 7.856913 7.020264 4.186049 0.000000 36 H 8.635642 6.863088 4.858801 3.969499 5.130487 37 H 6.626131 9.746417 9.768502 4.951930 7.499821 38 H 4.586280 11.770456 11.275093 6.809398 8.467349 39 H 2.674206 14.048222 13.162665 8.982765 9.873016 40 H 2.674191 13.215150 11.196165 8.583272 8.042744 41 H 4.599868 10.737718 8.880573 6.245336 6.215910 42 H 11.057459 5.194264 2.568160 4.799963 6.248132 43 H 11.346106 4.809640 3.514661 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626224 2.241133 0.000000 39 H 8.338194 4.694478 2.459335 0.000000 40 H 6.546279 6.338297 4.959181 4.301982 0.000000 41 H 4.127208 4.792618 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849704 10.701017 8.920906 43 H 3.241992 6.968879 8.559740 10.612522 9.504649 41 42 43 41 H 0.000000 42 H 6.565806 0.000000 43 H 7.118238 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967614299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000052 -0.000036 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2680 2483. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000084 -0.000000145 -0.000001096 2 9 0.000000172 0.000001440 -0.000000086 3 9 0.000000202 0.000001245 0.000001033 4 8 0.000000050 0.000000846 -0.000000714 5 1 0.000000131 0.000001294 -0.000000955 6 7 0.000000349 0.000002495 0.000000125 7 7 0.000000255 0.000001933 -0.000000509 8 7 0.000000301 0.000001536 -0.000000007 9 7 -0.000000153 -0.000000669 0.000000058 10 7 -0.000000506 -0.000003699 0.000000661 11 6 0.000000385 0.000002564 -0.000000490 12 6 0.000000239 0.000002002 0.000000341 13 6 0.000000123 0.000000956 -0.000000006 14 6 0.000000199 0.000000862 -0.000000215 15 6 0.000000077 0.000000865 0.000000175 16 6 0.000000170 0.000001004 -0.000000078 17 6 0.000000210 0.000001336 0.000000249 18 6 0.000000206 0.000001249 0.000000795 19 6 0.000000274 0.000001156 0.000001155 20 6 0.000000336 0.000001153 0.000000817 21 6 0.000000026 0.000000192 0.000000084 22 6 -0.000000084 -0.000000281 -0.000000334 23 6 -0.000000212 -0.000000783 -0.000000968 24 6 -0.000000133 -0.000001039 -0.000000427 25 6 -0.000000251 -0.000001626 -0.000000212 26 6 -0.000000338 -0.000002021 -0.000000564 27 6 -0.000000396 -0.000002603 -0.000000409 28 6 -0.000000392 -0.000002675 0.000000265 29 6 -0.000000300 -0.000002311 0.000000601 30 6 -0.000000244 -0.000001748 0.000000413 31 6 -0.000000444 -0.000003246 0.000000431 32 1 0.000000383 0.000002803 -0.000000704 33 1 0.000000348 0.000001843 0.000000787 34 1 0.000000101 0.000001005 -0.000000573 35 1 0.000000230 0.000001123 0.000001077 36 1 0.000000045 0.000000054 0.000000421 37 1 -0.000000246 -0.000001029 -0.000001387 38 1 -0.000000345 -0.000001933 -0.000001066 39 1 -0.000000463 -0.000002879 -0.000000669 40 1 -0.000000284 -0.000002402 0.000001099 41 1 -0.000000176 -0.000001460 0.000000717 42 1 0.000000148 0.000000828 0.000000450 43 1 0.000000089 0.000000766 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000024 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 71 DE= -5.91D-11 DEPred=-1.25D-11 R= 4.74D+00 Trust test= 4.74D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00106 0.00235 0.00374 0.00823 Eigenvalues --- 0.01134 0.01495 0.01557 0.01709 0.01756 Eigenvalues --- 0.01811 0.01882 0.01987 0.02017 0.02078 Eigenvalues --- 0.02101 0.02146 0.02156 0.02182 0.02187 Eigenvalues --- 0.02198 0.02206 0.02223 0.02249 0.02371 Eigenvalues --- 0.02475 0.02510 0.02533 0.02570 0.02732 Eigenvalues --- 0.03253 0.03583 0.04325 0.05163 0.05758 Eigenvalues --- 0.05868 0.05987 0.06704 0.06766 0.07393 Eigenvalues --- 0.07944 0.08458 0.09140 0.09703 0.12263 Eigenvalues --- 0.12886 0.14439 0.15782 0.15898 0.15991 Eigenvalues --- 0.15998 0.16006 0.16018 0.16036 0.16144 Eigenvalues --- 0.16385 0.16956 0.18123 0.19753 0.21136 Eigenvalues --- 0.22004 0.22419 0.22834 0.22866 0.23724 Eigenvalues --- 0.23966 0.24173 0.24644 0.24764 0.24910 Eigenvalues --- 0.25095 0.26006 0.27037 0.27295 0.28222 Eigenvalues --- 0.29380 0.29772 0.30545 0.31566 0.32668 Eigenvalues --- 0.33252 0.33771 0.34307 0.34547 0.34946 Eigenvalues --- 0.35003 0.35182 0.35278 0.35356 0.35428 Eigenvalues --- 0.35461 0.35547 0.35590 0.35683 0.35923 Eigenvalues --- 0.36139 0.36190 0.37297 0.40375 0.42054 Eigenvalues --- 0.42532 0.43589 0.45795 0.46003 0.46608 Eigenvalues --- 0.46668 0.47682 0.48119 0.49313 0.50232 Eigenvalues --- 0.50954 0.51524 0.52032 0.52460 0.53644 Eigenvalues --- 0.55184 0.55709 0.56929 0.58954 0.61948 Eigenvalues --- 0.65045 0.67421 1.29992 Eigenvalue 1 is 9.43D-05 Eigenvector: D87 D88 D85 D86 D78 1 0.49734 0.49221 0.47745 0.47232 -0.06596 D76 D77 D92 D75 D83 1 -0.06394 -0.06321 0.06213 -0.06119 0.06031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.52718491D-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: 0.55363 0.44637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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0.00000 0.00000 0.01190 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.048755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646383 5.301147 7.296648 2 9 0 -1.111859 7.921364 3.842716 3 9 0 3.888641 9.620268 3.883427 4 8 0 3.115099 5.624583 4.903704 5 1 0 3.257142 5.387646 3.965593 6 7 0 5.256336 7.457118 0.950219 7 7 0 4.349511 6.053193 2.457965 8 7 0 4.951251 7.088517 3.082096 9 7 0 2.054186 7.542692 8.479313 10 7 0 -0.390752 9.413278 15.446686 11 6 0 4.555718 6.320185 1.180933 12 6 0 5.483426 7.914738 2.169782 13 6 0 4.939476 7.173662 4.534494 14 6 0 3.539710 6.927067 5.063236 15 6 0 2.419463 8.005462 4.927342 16 6 0 1.063558 7.509354 4.595185 17 6 0 0.117135 8.360161 4.154983 18 6 0 0.345648 9.791487 4.256683 19 6 0 1.633287 10.180012 4.202788 20 6 0 2.658812 9.344514 4.365248 21 6 0 3.075384 7.577891 6.296567 22 6 0 2.296043 6.917894 7.364745 23 6 0 1.008680 5.522730 8.872142 24 6 0 1.323615 6.765063 9.351148 25 6 0 0.953265 7.318338 10.667589 26 6 0 0.296637 6.535766 11.626963 27 6 0 -0.052262 7.069693 12.857072 28 6 0 0.257847 8.404617 13.144277 29 6 0 0.916866 9.196084 12.197432 30 6 0 1.260094 8.651434 10.969053 31 6 0 -0.101459 8.963289 14.419625 32 1 0 4.187699 5.672912 0.398142 33 1 0 6.011160 8.818591 2.437639 34 1 0 0.834445 6.458550 4.722439 35 1 0 -0.485763 10.427455 4.555545 36 1 0 3.702615 8.371889 6.689580 37 1 0 0.444523 4.734094 9.347997 38 1 0 0.057975 5.498521 11.418969 39 1 0 -0.559924 6.460615 13.596331 40 1 0 1.154755 10.228751 12.426680 41 1 0 1.769957 9.254974 10.227786 42 1 0 5.325956 8.148638 4.820306 43 1 0 5.584723 6.391762 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138393 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701075 5.052030 4.280261 0.977940 0.000000 6 N 7.612958 7.009705 3.892752 4.855216 4.167970 7 N 5.593329 5.935837 3.868898 2.772926 1.977161 8 N 5.646175 6.167129 2.860251 2.972004 2.558033 9 N 2.567007 5.627190 5.366909 4.194003 5.144414 10 N 9.353217 11.721686 12.331464 11.738811 12.701509 11 C 6.848696 6.462995 4.317293 4.051946 3.210960 12 C 6.916539 6.804156 2.896334 4.281134 3.816736 13 C 4.688312 6.136471 2.741172 2.421634 2.518680 14 C 3.349094 4.910742 2.960917 1.379207 1.911671 15 C 3.677579 3.695095 2.419884 2.480535 2.911980 16 C 3.537480 2.338462 3.597729 2.802921 3.116062 17 C 4.643945 1.341820 3.985708 4.126956 4.327975 18 C 5.576420 2.406877 3.566712 5.044957 5.287282 19 C 5.777150 3.573090 2.345619 4.841383 5.065565 20 C 5.095776 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865425 3.264343 2.399387 3.203693 22 C 1.743722 5.002543 4.686018 2.898316 3.849624 23 C 1.714043 5.961984 7.069035 4.493982 5.398893 24 C 2.543266 6.132813 6.680384 4.928476 5.885576 25 C 3.989075 7.155926 7.742103 6.384725 7.345215 26 C 4.700822 8.031080 9.076287 7.346850 8.293333 27 C 6.077127 9.116288 10.127312 8.681970 9.635343 28 C 6.764195 9.414280 10.021168 9.154209 10.116627 29 C 6.302414 8.691485 8.839347 8.413461 9.367191 30 C 4.986000 7.546114 7.619316 7.027897 7.980536 31 C 8.197746 10.676025 11.285565 10.585177 11.547823 32 H 7.361106 6.708647 5.274303 4.631726 3.697840 33 H 7.418467 7.315508 2.690368 4.966923 4.657321 34 H 2.936899 2.588790 4.475323 2.435107 2.754835 35 H 6.191827 2.679667 4.498744 6.012903 6.305320 36 H 3.745141 5.611307 3.076938 3.328997 4.065004 37 H 2.444187 6.548980 8.099270 5.260864 6.108046 38 H 4.422163 8.039794 9.404636 7.197957 8.111706 39 H 6.774818 9.877825 11.140630 9.474519 10.415007 40 H 7.130232 9.173114 8.990637 9.035292 9.972278 41 H 4.923372 7.131094 6.698743 6.582933 7.508863 42 H 5.270648 6.515582 2.260379 3.356441 3.554378 43 H 4.715425 6.956765 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142410 0.000000 10 N 15.680042 14.229095 13.668379 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412544 12 C 1.322241 2.198673 1.340958 7.190847 14.595470 13 C 3.609401 2.432177 1.454939 4.901293 12.349216 14 C 4.488281 2.864764 2.437915 3.775626 11.377425 15 C 4.915896 3.692460 3.264302 3.600567 10.978882 16 C 5.555888 4.181579 4.192934 4.008603 11.112831 17 C 6.123510 5.110282 5.112420 4.808353 11.352073 18 C 6.363712 5.765514 5.467841 5.080039 11.220584 19 C 5.578516 5.239553 4.671421 5.041952 11.450321 20 C 4.687410 4.162810 3.462842 4.531850 11.493599 21 C 5.775342 4.322380 3.753822 2.410076 9.955271 22 C 7.085213 5.388964 5.041857 1.300434 8.874885 23 C 9.194634 7.251497 7.177755 2.308168 7.766557 24 C 9.301658 7.561665 7.250198 1.377874 6.863504 25 C 10.628404 8.974019 8.577669 2.459861 5.388406 26 C 11.808487 10.036394 9.746061 3.743071 4.831445 27 C 13.042410 11.338003 10.981150 4.881150 3.508998 28 C 13.212786 11.681960 11.180682 5.072637 2.595990 29 C 12.180099 10.794352 10.188594 4.225117 3.509229 30 C 10.852344 9.419871 8.847114 2.838784 4.832691 31 C 14.573929 13.090497 12.553254 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168216 33 H 2.153088 3.226285 2.128824 7.333988 14.511149 34 H 5.897449 4.200934 4.476123 4.096002 11.191112 35 H 7.402227 6.849371 6.548333 5.492646 10.938671 36 H 6.015905 4.868408 4.027415 2.570609 9.722502 37 H 10.054406 8.028792 8.069412 3.351693 7.732170 38 H 11.851320 9.951107 9.796717 4.099398 5.634641 39 H 13.955144 12.179152 11.887659 5.847079 3.488646 40 H 12.498563 11.270184 10.563887 4.858560 3.489129 41 H 10.072755 8.790656 8.116345 2.463708 5.650720 42 H 3.932000 3.305297 2.070177 4.945703 12.132601 43 H 4.146393 2.796500 2.086430 5.127206 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630262 4.123134 2.682664 1.560883 0.000000 16 C 5.026572 5.057880 3.890901 2.586398 1.481530 17 C 5.719047 5.739033 4.980641 3.820039 2.454193 18 C 6.263775 5.854409 5.294662 4.365485 2.817868 19 C 5.707056 4.907968 4.480966 3.867359 2.423163 20 C 4.783794 3.852632 3.153200 2.665936 1.471834 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610819 6.175819 3.881169 2.616053 2.671885 23 C 8.507180 8.406347 6.082098 4.783935 4.869878 24 C 8.797547 8.378412 6.036684 4.829442 4.723297 25 C 10.196599 9.648356 7.316124 6.184785 5.964253 26 C 11.282987 10.873942 8.500940 7.331654 7.179925 27 C 12.574875 12.065492 9.705337 8.582918 8.358571 28 C 12.881699 12.164958 9.877311 8.846299 8.505877 29 C 11.953046 11.092749 8.887756 7.932496 7.518616 30 C 10.587877 9.788075 7.558122 6.561155 6.185765 31 C 14.280696 13.503668 11.239644 10.244331 9.867923 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071816 4.445232 34 H 5.138997 5.499961 4.171090 2.766606 2.224231 35 H 7.326268 6.901943 6.326201 5.358628 3.800608 36 H 5.939905 4.879431 2.758617 2.181523 2.210482 37 H 9.280008 9.329191 7.023240 5.722630 5.843324 38 H 11.212591 10.991864 8.604135 7.386376 7.348646 39 H 13.428761 13.007789 10.623969 9.478306 9.295949 40 H 12.381853 11.370840 9.270614 8.414834 7.923546 41 H 9.910551 8.973155 6.840416 5.934960 5.484328 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637937 2.650373 22 C 3.088576 4.138882 4.660647 4.591147 3.875185 23 C 4.716146 5.576509 6.321737 6.624445 6.135230 24 C 4.820869 5.567771 6.005768 6.185741 5.770227 25 C 6.076408 6.648199 6.898216 7.102482 6.836211 26 C 7.140164 7.693577 8.057491 8.377681 8.136426 27 C 8.348481 8.798884 9.029573 9.349427 9.199772 28 C 8.633518 8.990506 8.995580 9.219224 9.149830 29 C 7.788500 8.125228 7.983501 8.086761 8.024930 30 C 6.478361 6.915399 6.869632 6.946809 6.785794 31 C 9.999540 10.284669 10.206430 10.434247 10.433356 32 H 5.545083 6.156675 6.827324 6.427620 5.617480 33 H 5.554086 6.156213 6.029385 4.912738 3.902629 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390898 4.382177 3.706152 2.727277 37 H 5.538456 6.342157 7.176941 7.585800 7.140506 38 H 7.184613 7.807559 8.355277 8.744783 8.444583 39 H 9.206311 9.654312 9.957098 10.338410 10.192645 40 H 8.290703 8.543375 8.221601 8.237947 8.248075 41 H 5.939056 6.357000 6.162028 6.097129 5.930214 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670286 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297428 7.325428 9.051927 9.463196 10.891765 33 H 5.004942 6.456866 8.791492 8.601550 9.775742 34 H 2.958481 3.054349 4.257482 4.664567 6.008175 35 H 4.881899 5.286498 6.702439 6.299586 7.006746 36 H 1.085501 2.132696 4.487601 3.914777 4.949086 37 H 4.931515 3.482872 1.080120 2.213063 2.945922 38 H 6.298217 4.843583 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949401 6.155282 5.899383 4.635143 3.406685 41 H 4.468919 3.733057 4.043137 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201737 7.348506 43 H 3.087605 4.117349 6.093128 6.141656 7.420862 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915171 13.234546 13.615062 12.741049 11.366029 33 H 11.059419 12.181474 12.161583 11.015802 9.766554 34 H 6.925869 8.205608 8.662968 7.960930 6.634011 35 H 8.109399 8.965369 8.855007 7.866516 6.880069 36 H 6.272941 7.337082 7.316462 6.227048 4.935376 37 H 2.908879 4.244458 5.283874 5.315237 4.317236 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615450 9.730311 9.748833 8.657899 7.388580 43 H 8.523349 9.739249 9.983629 9.070081 7.753103 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059078 5.528208 6.130945 0.000000 35 H 9.979556 7.856902 7.020255 4.186049 0.000000 36 H 8.635643 6.863088 4.858799 3.969498 5.130493 37 H 6.626129 9.746417 9.768501 4.951927 7.499826 38 H 4.586280 11.770457 11.275086 6.809411 8.467386 39 H 2.674206 14.048224 13.162659 8.982774 9.873050 40 H 2.674191 13.215148 11.196167 8.583260 8.042733 41 H 4.599868 10.737716 8.880576 6.245320 6.215892 42 H 11.057460 5.194264 2.568160 4.799964 6.248134 43 H 11.346108 4.809640 3.514663 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626218 2.241136 0.000000 39 H 8.338190 4.694478 2.459335 0.000000 40 H 6.546285 6.338294 4.959182 4.301983 0.000000 41 H 4.127216 4.792615 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849694 10.701010 8.920915 43 H 3.241993 6.968881 8.559726 10.612512 9.504663 41 42 43 41 H 0.000000 42 H 6.565817 0.000000 43 H 7.118254 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968314958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2613 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2680 2483. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000000170 -0.000001013 2 9 0.000000295 0.000001469 -0.000000043 3 9 0.000000357 0.000001300 0.000000977 4 8 0.000000072 0.000000841 -0.000000816 5 1 0.000000117 0.000001269 -0.000000910 6 7 0.000000393 0.000002530 0.000000165 7 7 0.000000238 0.000001913 -0.000000560 8 7 0.000000228 0.000001604 -0.000000039 9 7 -0.000000093 -0.000000671 -0.000000052 10 7 -0.000000490 -0.000003723 0.000000585 11 6 0.000000321 0.000002429 -0.000000402 12 6 0.000000340 0.000002018 0.000000365 13 6 0.000000134 0.000000956 0.000000001 14 6 0.000000094 0.000000826 -0.000000204 15 6 0.000000224 0.000000747 0.000000263 16 6 0.000000076 0.000001068 -0.000000154 17 6 0.000000140 0.000001355 0.000000156 18 6 0.000000310 0.000001263 0.000000886 19 6 0.000000074 0.000001104 0.000001124 20 6 0.000000178 0.000001216 0.000000813 21 6 0.000000048 0.000000263 0.000000047 22 6 -0.000000052 -0.000000183 -0.000000276 23 6 -0.000000192 -0.000000853 -0.000000979 24 6 -0.000000198 -0.000001093 -0.000000460 25 6 -0.000000263 -0.000001633 -0.000000176 26 6 -0.000000369 -0.000002030 -0.000000578 27 6 -0.000000432 -0.000002641 -0.000000428 28 6 -0.000000370 -0.000002741 0.000000176 29 6 -0.000000236 -0.000002269 0.000000571 30 6 -0.000000204 -0.000001748 0.000000406 31 6 -0.000000502 -0.000003158 0.000000660 32 1 0.000000367 0.000002816 -0.000000720 33 1 0.000000335 0.000001864 0.000000795 34 1 0.000000111 0.000000972 -0.000000588 35 1 0.000000283 0.000001090 0.000001083 36 1 0.000000037 0.000000058 0.000000449 37 1 -0.000000235 -0.000001017 -0.000001379 38 1 -0.000000374 -0.000001915 -0.000001073 39 1 -0.000000498 -0.000002865 -0.000000671 40 1 -0.000000262 -0.000002400 0.000001123 41 1 -0.000000149 -0.000001467 0.000000722 42 1 0.000000157 0.000000840 0.000000458 43 1 0.000000093 0.000000766 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000035 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 72 DE= 2.77D-11 DEPred=-5.05D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00109 0.00256 0.00472 0.00879 Eigenvalues --- 0.01244 0.01519 0.01566 0.01739 0.01790 Eigenvalues --- 0.01812 0.01883 0.01983 0.02032 0.02084 Eigenvalues --- 0.02103 0.02146 0.02160 0.02184 0.02187 Eigenvalues --- 0.02201 0.02206 0.02228 0.02249 0.02392 Eigenvalues --- 0.02503 0.02512 0.02529 0.02601 0.02750 Eigenvalues --- 0.03252 0.03730 0.04318 0.05201 0.05821 Eigenvalues --- 0.05895 0.06054 0.06712 0.06732 0.07400 Eigenvalues --- 0.08148 0.08598 0.09201 0.10554 0.12390 Eigenvalues --- 0.12914 0.14848 0.15826 0.15919 0.15993 Eigenvalues --- 0.16002 0.16007 0.16033 0.16100 0.16168 Eigenvalues --- 0.16644 0.17276 0.18163 0.20390 0.21108 Eigenvalues --- 0.21981 0.22576 0.22824 0.22904 0.23660 Eigenvalues --- 0.23954 0.24212 0.24647 0.24795 0.25041 Eigenvalues --- 0.25416 0.26130 0.27028 0.27356 0.28337 Eigenvalues --- 0.29795 0.30318 0.30814 0.31703 0.32667 Eigenvalues --- 0.33294 0.34100 0.34295 0.34558 0.34990 Eigenvalues --- 0.35063 0.35257 0.35326 0.35414 0.35453 Eigenvalues --- 0.35503 0.35549 0.35668 0.35692 0.35949 Eigenvalues --- 0.36146 0.36247 0.37504 0.40403 0.42063 Eigenvalues --- 0.42539 0.43583 0.45796 0.46124 0.46537 Eigenvalues --- 0.46967 0.47891 0.48225 0.49554 0.50247 Eigenvalues --- 0.50875 0.51483 0.52065 0.52463 0.54034 Eigenvalues --- 0.55249 0.56799 0.57684 0.59869 0.63350 Eigenvalues --- 0.66303 0.71254 1.30027 Eigenvalue 1 is 1.36D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50297 0.50080 0.47713 0.47496 0.06357 D92 D90 D24 D25 D23 1 0.06174 0.05959 -0.05717 -0.05559 -0.05170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.53533638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31340 0.68660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 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3.06664 D55 -2.48407 -0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 -0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00000 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 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0.01190 D91 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 0.00000 -0.00000 -3.13101 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 -0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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=-9.423801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646384 5.301147 7.296647 2 9 0 -1.111864 7.921357 3.842721 3 9 0 3.888631 9.620270 3.883418 4 8 0 3.115103 5.624584 4.903704 5 1 0 3.257148 5.387646 3.965594 6 7 0 5.256341 7.457116 0.950219 7 7 0 4.349518 6.053192 2.457966 8 7 0 4.951252 7.088519 3.082096 9 7 0 2.054185 7.542693 8.479312 10 7 0 -0.390748 9.413278 15.446687 11 6 0 4.555727 6.320180 1.180934 12 6 0 5.483427 7.914740 2.169781 13 6 0 4.939476 7.173668 4.534494 14 6 0 3.539710 6.927070 5.063235 15 6 0 2.419461 8.005461 4.927340 16 6 0 1.063556 7.509350 4.595185 17 6 0 0.117130 8.360156 4.154986 18 6 0 0.345640 9.791483 4.256689 19 6 0 1.633278 10.180009 4.202790 20 6 0 2.658806 9.344513 4.365245 21 6 0 3.075382 7.577893 6.296565 22 6 0 2.296043 6.917896 7.364744 23 6 0 1.008682 5.522730 8.872141 24 6 0 1.323615 6.765063 9.351147 25 6 0 0.953265 7.318339 10.667588 26 6 0 0.296622 6.535772 11.626956 27 6 0 -0.052276 7.069699 12.857065 28 6 0 0.257849 8.404617 13.144277 29 6 0 0.916883 9.196079 12.197438 30 6 0 1.260110 8.651429 10.969058 31 6 0 -0.101456 8.963289 14.419625 32 1 0 4.187711 5.672904 0.398144 33 1 0 6.011158 8.818595 2.437636 34 1 0 0.834446 6.458545 4.722436 35 1 0 -0.485770 10.427448 4.555557 36 1 0 3.702611 8.371893 6.689578 37 1 0 0.444527 4.734093 9.347997 38 1 0 0.057945 5.498532 11.418956 39 1 0 -0.559951 6.460625 13.596319 40 1 0 1.154785 10.228742 12.426692 41 1 0 1.769984 9.254966 10.227797 42 1 0 5.325952 8.148646 4.820304 43 1 0 5.584725 6.391771 4.943935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826292 4.926266 4.195812 0.000000 5 H 3.701075 5.052035 4.280260 0.977940 0.000000 6 N 7.612959 7.009717 3.892752 4.855215 4.167969 7 N 5.593329 5.935847 3.868898 2.772925 1.977160 8 N 5.646175 6.167135 2.860252 2.972003 2.558032 9 N 2.567007 5.627186 5.366914 4.194003 5.144414 10 N 9.353217 11.721683 12.331469 11.738811 12.701510 11 C 6.848697 6.463007 4.317293 4.051945 3.210959 12 C 6.916539 6.804164 2.896335 4.281134 3.816735 13 C 4.688313 6.136473 2.741174 2.421634 2.518680 14 C 3.349095 4.910743 2.960919 1.379207 1.911671 15 C 3.677578 3.695095 2.419885 2.480535 2.911980 16 C 3.537477 2.338462 3.597728 2.802922 3.116064 17 C 4.643941 1.341820 3.985707 4.126957 4.327979 18 C 5.576414 2.406877 3.566712 5.044958 5.287286 19 C 5.777146 3.573089 2.345619 4.841383 5.065566 20 C 5.095775 4.064032 1.349323 3.786294 4.021758 21 C 2.868060 4.865424 3.264346 2.399387 3.203693 22 C 1.743722 5.002540 4.686022 2.898316 3.849625 23 C 1.714043 5.961978 7.069038 4.493983 5.398894 24 C 2.543266 6.132808 6.680388 4.928476 5.885577 25 C 3.989075 7.155920 7.742108 6.384725 7.345215 26 C 4.700823 8.031064 9.076290 7.346851 8.293334 27 C 6.077127 9.116274 10.127316 8.681971 9.635344 28 C 6.764195 9.414276 10.021173 9.154209 10.116627 29 C 6.302414 8.691492 8.839353 8.413460 9.367191 30 C 4.986000 7.546121 7.619323 7.027896 7.980536 31 C 8.197746 10.676022 11.285570 10.585177 11.547823 32 H 7.361106 6.708662 5.274303 4.631726 3.697839 33 H 7.418468 7.315514 2.690369 4.966923 4.657321 34 H 2.936899 2.588791 4.475321 2.435107 2.754836 35 H 6.191819 2.679668 4.498744 6.012903 6.305323 36 H 3.745141 5.611305 3.076944 3.328997 4.065005 37 H 2.444187 6.548975 8.099272 5.260865 6.108047 38 H 4.422163 8.039768 9.404638 7.197959 8.111708 39 H 6.774819 9.877804 11.140632 9.474521 10.415008 40 H 7.130233 9.173128 8.990645 9.035290 9.972278 41 H 4.923372 7.131112 6.698751 6.582931 7.508862 42 H 5.270649 6.515581 2.260381 3.356441 3.554378 43 H 4.715426 6.956767 3.797978 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613907 6.142410 0.000000 10 N 15.680044 14.229095 13.668378 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412546 12 C 1.322241 2.198673 1.340958 7.190848 14.595471 13 C 3.609401 2.432177 1.454939 4.901293 12.349214 14 C 4.488282 2.864765 2.437915 3.775626 11.377425 15 C 4.915899 3.692462 3.264303 3.600568 10.978884 16 C 5.555893 4.181584 4.192937 4.008604 11.112832 17 C 6.123521 5.110290 5.112425 4.808349 11.352071 18 C 6.363725 5.765523 5.467847 5.080032 11.220578 19 C 5.578527 5.239560 4.671426 5.041948 11.450317 20 C 4.687416 4.162814 3.462845 4.531850 11.493600 21 C 5.775343 4.322381 3.753823 2.410076 9.955271 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194635 7.251497 7.177755 2.308168 7.766558 24 C 9.301660 7.561666 7.250198 1.377874 6.863504 25 C 10.628405 8.974019 8.577669 2.459861 5.388406 26 C 11.808489 10.036395 9.746063 3.743071 4.831445 27 C 13.042412 11.338004 10.981151 4.881151 3.508998 28 C 13.212787 11.681960 11.180681 5.072637 2.595990 29 C 12.180100 10.794352 10.188592 4.225116 3.509229 30 C 10.852345 9.419871 8.847112 2.838783 4.832691 31 C 14.573931 13.090497 12.553254 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168219 33 H 2.153088 3.226285 2.128824 7.333989 14.511149 34 H 5.897450 4.200936 4.476123 4.096005 11.191117 35 H 7.402241 6.849380 6.548339 5.492635 10.938660 36 H 6.015908 4.868409 4.027416 2.570608 9.722501 37 H 10.054407 8.028792 8.069412 3.351693 7.732171 38 H 11.851322 9.951109 9.796721 4.099400 5.634641 39 H 13.955146 12.179153 11.887661 5.847080 3.488646 40 H 12.498564 11.270183 10.563883 4.858559 3.489129 41 H 10.072756 8.790655 8.116341 2.463706 5.650720 42 H 3.932000 3.305297 2.070177 4.945702 12.132599 43 H 4.146392 2.796500 2.086430 5.127204 12.455664 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630265 4.123136 2.682663 1.560882 0.000000 16 C 5.026578 5.057883 3.890902 2.586399 1.481530 17 C 5.719058 5.739040 4.980642 3.820040 2.454194 18 C 6.263788 5.854418 5.294663 4.365485 2.817868 19 C 5.707066 4.907976 4.480966 3.867358 2.423162 20 C 4.783799 3.852636 3.153200 2.665936 1.471835 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610820 6.175820 3.881169 2.616053 2.671885 23 C 8.507180 8.406348 6.082098 4.783935 4.869877 24 C 8.797548 8.378413 6.036684 4.829442 4.723297 25 C 10.196600 9.648357 7.316123 6.184785 5.964254 26 C 11.282988 10.873944 8.500943 7.331655 7.179923 27 C 12.574876 12.065494 9.705339 8.582919 8.358570 28 C 12.881701 12.164959 9.877309 8.846299 8.505878 29 C 11.953047 11.092748 8.887751 7.932495 7.518620 30 C 10.587879 9.788074 7.558117 6.561154 6.185769 31 C 14.280697 13.503668 11.239642 10.244331 9.867925 32 H 1.080353 3.137420 4.463948 4.874003 5.392693 33 H 3.152722 1.080371 2.872472 4.071817 4.445233 34 H 5.138999 5.499961 4.171090 2.766607 2.224232 35 H 7.326283 6.901952 6.326201 5.358626 3.800607 36 H 5.939907 4.879433 2.758617 2.181523 2.210482 37 H 9.280008 9.329192 7.023240 5.722630 5.843323 38 H 11.212593 10.991868 8.604141 7.386379 7.348642 39 H 13.428762 13.007791 10.623973 9.478307 9.295946 40 H 12.381855 11.370839 9.270607 8.414832 7.923551 41 H 9.910553 8.973154 6.840408 5.934958 5.484335 42 H 4.145063 2.665480 1.087030 2.177596 2.911983 43 H 3.901812 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637934 2.650373 22 C 3.088576 4.138879 4.660642 4.591143 3.875185 23 C 4.716145 5.576504 6.321730 6.624440 6.135229 24 C 4.820869 5.567766 6.005760 6.185736 5.770227 25 C 6.076408 6.648194 6.898208 7.102477 6.836211 26 C 7.140158 7.693564 8.057474 8.377670 8.136423 27 C 8.348476 8.798873 9.029558 9.349417 9.199769 28 C 8.633519 8.990502 8.995573 9.219220 9.149831 29 C 7.788506 8.125232 7.983503 8.086763 8.024934 30 C 6.478368 6.915405 6.869635 6.946812 6.785799 31 C 9.999541 10.284666 10.206423 10.434243 10.433357 32 H 5.545090 6.156688 6.827339 6.427632 5.617486 33 H 5.554089 6.156218 6.029391 4.912744 3.902631 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382173 3.706148 2.727277 37 H 5.538454 6.342152 7.176935 7.585795 7.140506 38 H 7.184601 7.807538 8.355254 8.744767 8.444577 39 H 9.206303 9.654295 9.957078 10.338397 10.192641 40 H 8.290713 8.543386 8.221609 8.237954 8.248082 41 H 5.939069 6.357015 6.162040 6.097139 5.930222 42 H 4.315947 5.255398 5.274475 4.259530 2.958183 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100868 4.723363 3.020313 2.507309 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517892 4.955756 3.765188 2.422328 30 C 5.126391 4.131510 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297430 7.325430 9.051928 9.463198 10.891766 33 H 5.004943 6.456867 8.791492 8.601551 9.775743 34 H 2.958482 3.054351 4.257483 4.664570 6.008178 35 H 4.881893 5.286490 6.702428 6.299574 7.006733 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298219 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870104 5.065384 4.654244 3.406311 40 H 6.949399 6.155282 5.899383 4.635143 3.406685 41 H 4.468917 3.733056 4.043138 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201737 7.348506 43 H 3.087604 4.117348 6.093128 6.141655 7.420860 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915172 13.234547 13.615064 12.741052 11.366032 33 H 11.059421 12.181477 12.161583 11.015800 9.766553 34 H 6.925866 8.205607 8.662972 7.960939 6.634020 35 H 8.109375 8.965347 8.854995 7.866515 6.880069 36 H 6.272942 7.337083 7.316461 6.227045 4.935372 37 H 2.908879 4.244459 5.283876 5.315238 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615453 9.730313 9.748832 8.657893 7.388575 43 H 8.523353 9.739251 9.983625 9.070072 7.753093 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059082 5.528211 6.130945 0.000000 35 H 9.979545 7.856920 7.020261 4.186049 0.000000 36 H 8.635641 6.863090 4.858800 3.969499 5.130486 37 H 6.626131 9.746418 9.768502 4.951928 7.499816 38 H 4.586280 11.770457 11.275090 6.809402 8.467354 39 H 2.674206 14.048224 13.162663 8.982769 9.873022 40 H 2.674191 13.215152 11.196164 8.583272 8.042741 41 H 4.599868 10.737720 8.880573 6.245334 6.215904 42 H 11.057457 5.194265 2.568160 4.799963 6.248131 43 H 11.346103 4.809639 3.514662 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626222 2.241134 0.000000 39 H 8.338192 4.694478 2.459335 0.000000 40 H 6.546280 6.338296 4.959181 4.301982 0.000000 41 H 4.127209 4.792617 4.296596 4.958213 2.482307 42 H 2.485812 7.482479 8.849701 10.701014 8.920906 43 H 3.241991 6.968881 8.559735 10.612518 9.504650 41 42 43 41 H 0.000000 42 H 6.565808 0.000000 43 H 7.118239 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967047820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1962 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3183 1147. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000069 -0.000000130 -0.000001041 2 9 0.000000172 0.000001438 -0.000000074 3 9 0.000000231 0.000001262 0.000001034 4 8 0.000000073 0.000000820 -0.000000806 5 1 0.000000111 0.000001274 -0.000000881 6 7 0.000000364 0.000002526 0.000000140 7 7 0.000000230 0.000001910 -0.000000518 8 7 0.000000284 0.000001569 -0.000000081 9 7 -0.000000098 -0.000000662 -0.000000028 10 7 -0.000000525 -0.000003683 0.000000670 11 6 0.000000349 0.000002491 -0.000000443 12 6 0.000000305 0.000002024 0.000000393 13 6 0.000000138 0.000000988 0.000000010 14 6 0.000000133 0.000000804 -0.000000169 15 6 0.000000065 0.000000958 0.000000176 16 6 0.000000202 0.000001026 -0.000000094 17 6 0.000000250 0.000001330 0.000000207 18 6 0.000000205 0.000001191 0.000000837 19 6 0.000000286 0.000001258 0.000001102 20 6 0.000000244 0.000001041 0.000000835 21 6 0.000000076 0.000000211 0.000000057 22 6 -0.000000065 -0.000000227 -0.000000326 23 6 -0.000000226 -0.000000861 -0.000000966 24 6 -0.000000159 -0.000001064 -0.000000436 25 6 -0.000000250 -0.000001623 -0.000000199 26 6 -0.000000332 -0.000002068 -0.000000537 27 6 -0.000000371 -0.000002536 -0.000000341 28 6 -0.000000400 -0.000002673 0.000000286 29 6 -0.000000358 -0.000002307 0.000000661 30 6 -0.000000254 -0.000001718 0.000000408 31 6 -0.000000395 -0.000003311 0.000000314 32 1 0.000000349 0.000002822 -0.000000703 33 1 0.000000346 0.000001843 0.000000795 34 1 0.000000104 0.000001031 -0.000000583 35 1 0.000000233 0.000001124 0.000001062 36 1 0.000000032 0.000000037 0.000000430 37 1 -0.000000247 -0.000001028 -0.000001382 38 1 -0.000000324 -0.000001938 -0.000001052 39 1 -0.000000436 -0.000002885 -0.000000679 40 1 -0.000000311 -0.000002406 0.000001076 41 1 -0.000000196 -0.000001446 0.000000701 42 1 0.000000158 0.000000818 0.000000447 43 1 0.000000078 0.000000771 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 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 20 21 22 23 24 25 26 27 28 29 30 73 DE= 1.68D-11 DEPred=-9.42D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00099 0.00233 0.00346 0.00802 Eigenvalues --- 0.01045 0.01486 0.01553 0.01669 0.01747 Eigenvalues --- 0.01810 0.01880 0.01989 0.02017 0.02078 Eigenvalues --- 0.02101 0.02146 0.02154 0.02175 0.02188 Eigenvalues --- 0.02198 0.02206 0.02226 0.02252 0.02364 Eigenvalues --- 0.02463 0.02513 0.02529 0.02564 0.02732 Eigenvalues --- 0.03274 0.03547 0.04414 0.05089 0.05736 Eigenvalues --- 0.05840 0.05970 0.06688 0.06746 0.07407 Eigenvalues --- 0.07558 0.08462 0.09009 0.09530 0.12169 Eigenvalues --- 0.12887 0.14233 0.15759 0.15904 0.15990 Eigenvalues --- 0.16000 0.16006 0.16022 0.16036 0.16139 Eigenvalues --- 0.16328 0.16964 0.18118 0.19488 0.21131 Eigenvalues --- 0.22012 0.22361 0.22847 0.22866 0.23766 Eigenvalues --- 0.23979 0.24141 0.24637 0.24755 0.24869 Eigenvalues --- 0.25070 0.25993 0.26837 0.27348 0.28138 Eigenvalues --- 0.28943 0.29726 0.30455 0.31519 0.32738 Eigenvalues --- 0.33284 0.33788 0.34330 0.34564 0.34896 Eigenvalues --- 0.35002 0.35173 0.35279 0.35351 0.35428 Eigenvalues --- 0.35463 0.35550 0.35587 0.35684 0.35920 Eigenvalues --- 0.36141 0.36205 0.37396 0.40357 0.42068 Eigenvalues --- 0.42535 0.43735 0.45748 0.45823 0.46557 Eigenvalues --- 0.46637 0.47402 0.48097 0.49123 0.50276 Eigenvalues --- 0.50973 0.51670 0.52057 0.52446 0.53457 Eigenvalues --- 0.54913 0.55411 0.56909 0.58922 0.61801 Eigenvalues --- 0.64983 0.67238 1.30055 Eigenvalue 1 is 6.82D-05 Eigenvector: D87 D88 D85 D86 D25 1 0.44702 0.43916 0.43655 0.42869 0.12797 D24 D23 D57 D77 D78 1 0.12716 0.11763 0.10286 -0.09271 -0.09015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.75526267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37522 0.62478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00000 -0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.411490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646394 5.301143 7.296651 2 9 0 -1.111862 7.921363 3.842730 3 9 0 3.888637 9.620267 3.883419 4 8 0 3.115102 5.624582 4.903702 5 1 0 3.257141 5.387647 3.965591 6 7 0 5.256337 7.457117 0.950216 7 7 0 4.349505 6.053197 2.457962 8 7 0 4.951250 7.088518 3.082093 9 7 0 2.054188 7.542691 8.479312 10 7 0 -0.390762 9.413283 15.446679 11 6 0 4.555714 6.320187 1.180930 12 6 0 5.483431 7.914736 2.169780 13 6 0 4.939477 7.173663 4.534491 14 6 0 3.539712 6.927068 5.063235 15 6 0 2.419465 8.005460 4.927343 16 6 0 1.063558 7.509352 4.595189 17 6 0 0.117133 8.360160 4.154993 18 6 0 0.345645 9.791486 4.256697 19 6 0 1.633284 10.180010 4.202795 20 6 0 2.658811 9.344513 4.365248 21 6 0 3.075387 7.577890 6.296566 22 6 0 2.296048 6.917893 7.364745 23 6 0 1.008689 5.522727 8.872144 24 6 0 1.323619 6.765061 9.351148 25 6 0 0.953265 7.318338 10.667588 26 6 0 0.296631 6.535769 11.626959 27 6 0 -0.052271 7.069697 12.857067 28 6 0 0.257842 8.404619 13.144273 29 6 0 0.916868 9.196084 12.197431 30 6 0 1.260099 8.651433 10.969052 31 6 0 -0.101467 8.963292 14.419620 32 1 0 4.187690 5.672917 0.398139 33 1 0 6.011169 8.818586 2.437636 34 1 0 0.834447 6.458548 4.722440 35 1 0 -0.485762 10.427453 4.555568 36 1 0 3.702618 8.371889 6.689579 37 1 0 0.444536 4.734089 9.348001 38 1 0 0.057964 5.498525 11.418963 39 1 0 -0.559939 6.460621 13.596323 40 1 0 1.154761 10.228750 12.426680 41 1 0 1.769967 9.254971 10.227789 42 1 0 5.325957 8.148640 4.820302 43 1 0 5.584725 6.391764 4.943929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944127 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701074 5.052029 4.280258 0.977940 0.000000 6 N 7.612959 7.009717 3.892750 4.855216 4.167970 7 N 5.593327 5.935836 3.868891 2.772924 1.977160 8 N 5.646174 6.167133 2.860249 2.972003 2.558033 9 N 2.567007 5.627181 5.366913 4.194003 5.144413 10 N 9.353217 11.721666 12.331468 11.738812 12.701509 11 C 6.848696 6.462999 4.317287 4.051945 3.210959 12 C 6.916540 6.804167 2.896337 4.281135 3.816737 13 C 4.688310 6.136473 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677580 3.695095 2.419885 2.480534 2.911978 16 C 3.537482 2.338462 3.597728 2.802922 3.116060 17 C 4.643947 1.341820 3.985707 4.126957 4.327974 18 C 5.576419 2.406877 3.566713 5.044957 5.287282 19 C 5.777150 3.573089 2.345619 4.841382 5.065562 20 C 5.095778 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865424 3.264347 2.399387 3.203693 22 C 1.743722 5.002539 4.686022 2.898316 3.849624 23 C 1.714043 5.961980 7.069039 4.493982 5.398893 24 C 2.543265 6.132804 6.680388 4.928476 5.885576 25 C 3.989075 7.155912 7.742107 6.384726 7.345214 26 C 4.700823 8.031062 9.076291 7.346851 8.293333 27 C 6.077127 9.116268 10.127315 8.681971 9.635344 28 C 6.764195 9.414263 10.021172 9.154210 10.116626 29 C 6.302414 8.691472 8.839351 8.413461 9.367190 30 C 4.986000 7.546104 7.619321 7.027897 7.980536 31 C 8.197746 10.676007 11.285569 10.585177 11.547822 32 H 7.361105 6.708649 5.274295 4.631726 3.697839 33 H 7.418470 7.315523 2.690377 4.966925 4.657323 34 H 2.936904 2.588791 4.475322 2.435107 2.754832 35 H 6.191824 2.679669 4.498744 6.012902 6.305319 36 H 3.745141 5.611305 3.076944 3.328998 4.065005 37 H 2.444187 6.548977 8.099273 5.260864 6.108046 38 H 4.422163 8.039773 9.404639 7.197959 8.111707 39 H 6.774818 9.877802 11.140633 9.474521 10.415007 40 H 7.130232 9.173103 8.990642 9.035291 9.972277 41 H 4.923372 7.131089 6.698748 6.582933 7.508861 42 H 5.270647 6.515583 2.260382 3.356441 3.554379 43 H 4.715422 6.956766 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142411 0.000000 10 N 15.680044 14.229093 13.668380 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811436 15.412543 12 C 1.322241 2.198673 1.340958 7.190850 14.595474 13 C 3.609401 2.432177 1.454939 4.901294 12.349219 14 C 4.488282 2.864762 2.437915 3.775627 11.377426 15 C 4.915899 3.692455 3.264302 3.600565 10.978879 16 C 5.555894 4.181575 4.192935 4.008599 11.112823 17 C 6.123521 5.110280 5.112424 4.808344 11.352057 18 C 6.363725 5.765513 5.467844 5.080027 11.220563 19 C 5.578524 5.239550 4.671423 5.041944 11.450308 20 C 4.687414 4.162805 3.462842 4.531848 11.493596 21 C 5.775343 4.322378 3.753822 2.410076 9.955271 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194635 7.251495 7.177755 2.308168 7.766557 24 C 9.301660 7.561663 7.250198 1.377874 6.863504 25 C 10.628405 8.974017 8.577670 2.459861 5.388406 26 C 11.808489 10.036392 9.746063 3.743071 4.831445 27 C 13.042412 11.338002 10.981151 4.881150 3.508998 28 C 13.212787 11.681958 11.180683 5.072637 2.595990 29 C 12.180100 10.794350 10.188594 4.225117 3.509229 30 C 10.852345 9.419868 8.847114 2.838784 4.832691 31 C 14.573931 13.090495 12.553255 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168214 33 H 2.153088 3.226285 2.128824 7.333993 14.511155 34 H 5.897451 4.200929 4.476122 4.096001 11.191108 35 H 7.402241 6.849370 6.548337 5.492628 10.938642 36 H 6.015907 4.868406 4.027415 2.570610 9.722503 37 H 10.054407 8.028790 8.069412 3.351693 7.732171 38 H 11.851322 9.951107 9.796720 4.099399 5.634641 39 H 13.955146 12.179151 11.887661 5.847079 3.488646 40 H 12.498564 11.270181 10.563886 4.858559 3.489130 41 H 10.072756 8.790653 8.116344 2.463707 5.650720 42 H 3.931999 3.305297 2.070177 4.945705 12.132604 43 H 4.146391 2.796503 2.086430 5.127208 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123139 2.682663 1.560881 0.000000 16 C 5.026572 5.057887 3.890902 2.586398 1.481530 17 C 5.719051 5.739044 4.980642 3.820039 2.454194 18 C 6.263779 5.854422 5.294663 4.365484 2.817868 19 C 5.707057 4.907978 4.480966 3.867357 2.423162 20 C 4.783792 3.852638 3.153200 2.665935 1.471835 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507179 8.406349 6.082098 4.783935 4.869878 24 C 8.797546 8.378415 6.036685 4.829442 4.723296 25 C 10.196598 9.648359 7.316125 6.184785 5.964251 26 C 11.282987 10.873945 8.500943 7.331655 7.179922 27 C 12.574874 12.065496 9.705340 8.582919 8.358568 28 C 12.881698 12.164961 9.877313 8.846299 8.505874 29 C 11.953044 11.092751 8.887756 7.932496 7.518614 30 C 10.587876 9.788077 7.558122 6.561155 6.185763 31 C 14.280694 13.503671 11.239646 10.244331 9.867921 32 H 1.080353 3.137420 4.463948 4.874001 5.392686 33 H 3.152722 1.080371 2.872472 4.071819 4.445240 34 H 5.138995 5.499965 4.171090 2.766606 2.224232 35 H 7.326274 6.901956 6.326200 5.358625 3.800606 36 H 5.939905 4.879433 2.758617 2.181523 2.210482 37 H 9.280007 9.329193 7.023240 5.722630 5.843324 38 H 11.212591 10.991868 8.604139 7.386378 7.348643 39 H 13.428761 13.007792 10.623973 9.478307 9.295945 40 H 12.381851 11.370842 9.270614 8.414833 7.923544 41 H 9.910549 8.973157 6.840415 5.934959 5.484328 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635686 3.734910 4.063566 3.637934 2.650374 22 C 3.088575 4.138879 4.660641 4.591143 3.875186 23 C 4.716146 5.576506 6.321731 6.624441 6.135231 24 C 4.820866 5.567762 6.005757 6.185734 5.770226 25 C 6.076403 6.648187 6.898201 7.102473 6.836209 26 C 7.140156 7.693562 8.057472 8.377669 8.136423 27 C 8.348472 8.798868 9.029553 9.349415 9.199768 28 C 8.633512 8.990491 8.995561 9.219213 9.149827 29 C 7.788495 8.125217 7.983486 8.086752 8.024928 30 C 6.478357 6.915390 6.869619 6.946801 6.785793 31 C 9.999533 10.284654 10.206410 10.434235 10.433352 32 H 5.545081 6.156677 6.827327 6.427619 5.617477 33 H 5.554096 6.156227 6.029401 4.912753 3.902639 34 H 1.082993 2.110134 3.400635 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390896 4.382173 3.706149 2.727278 37 H 5.538456 6.342154 7.176937 7.585797 7.140508 38 H 7.184604 7.807542 8.355258 8.744770 8.444579 39 H 9.206302 9.654294 9.957076 10.338396 10.192641 40 H 8.290699 8.543366 8.221587 8.237939 8.248074 41 H 5.939055 6.356995 6.162019 6.097124 5.930214 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864433 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100868 4.723363 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230376 32 H 6.297427 7.325427 9.051926 9.463195 10.891762 33 H 5.004946 6.456870 8.791495 8.601555 9.775748 34 H 2.958482 3.054350 4.257483 4.664566 6.008172 35 H 4.881892 5.286488 6.702429 6.299569 7.006724 36 H 1.085501 2.132697 4.487602 3.914778 4.949087 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298218 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468918 3.733057 4.043138 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201738 7.348508 43 H 3.087604 4.117349 6.093127 6.141657 7.420864 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915169 13.234544 13.615059 12.741046 11.366026 33 H 11.059424 12.181480 12.161588 11.015807 9.766559 34 H 6.925864 8.205603 8.662964 7.960928 6.634010 35 H 8.109372 8.965340 8.854980 7.866493 6.880048 36 H 6.272943 7.337084 7.316463 6.227048 4.935376 37 H 2.908879 4.244459 5.283875 5.315238 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615454 9.730315 9.748836 8.657900 7.388581 43 H 8.523354 9.739254 9.983632 9.070082 7.753103 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451884 4.168916 0.000000 34 H 10.059074 5.528204 6.130952 0.000000 35 H 9.979527 7.856907 7.020271 4.186049 0.000000 36 H 8.635644 6.863087 4.858803 3.969499 5.130485 37 H 6.626130 9.746416 9.768504 4.951929 7.499818 38 H 4.586280 11.770455 11.275092 6.809405 8.467359 39 H 2.674206 14.048221 13.162665 8.982768 9.873019 40 H 2.674191 13.215146 11.196172 8.583259 8.042711 41 H 4.599868 10.737714 8.880580 6.245322 6.215876 42 H 11.057462 5.194264 2.568159 4.799964 6.248132 43 H 11.346111 4.809642 3.514659 4.755908 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626221 2.241135 0.000000 39 H 8.338193 4.694478 2.459335 0.000000 40 H 6.546284 6.338295 4.959182 4.301983 0.000000 41 H 4.127215 4.792616 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849699 10.701015 8.920915 43 H 3.241993 6.968879 8.559733 10.612519 9.504662 41 42 43 41 H 0.000000 42 H 6.565816 0.000000 43 H 7.118251 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969874798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000004 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2246 180. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 1344. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000125 -0.000000174 -0.000001121 2 9 0.000000196 0.000001465 -0.000000062 3 9 0.000000224 0.000001285 0.000001000 4 8 0.000000085 0.000000914 -0.000000665 5 1 0.000000162 0.000001276 -0.000000939 6 7 0.000000403 0.000002567 0.000000123 7 7 0.000000278 0.000001865 -0.000000508 8 7 0.000000306 0.000001568 0.000000026 9 7 -0.000000148 -0.000000680 0.000000059 10 7 -0.000000480 -0.000003683 0.000000675 11 6 0.000000457 0.000002596 -0.000000397 12 6 0.000000147 0.000001954 0.000000180 13 6 0.000000132 0.000000976 -0.000000054 14 6 0.000000074 0.000000561 -0.000000170 15 6 0.000000127 0.000001115 0.000000145 16 6 0.000000169 0.000001006 -0.000000097 17 6 0.000000205 0.000001221 0.000000251 18 6 0.000000200 0.000001229 0.000000758 19 6 0.000000366 0.000001357 0.000001137 20 6 0.000000191 0.000000941 0.000000916 21 6 0.000000041 0.000000216 -0.000000010 22 6 -0.000000079 -0.000000272 -0.000000256 23 6 -0.000000186 -0.000000794 -0.000001018 24 6 -0.000000120 -0.000000998 -0.000000401 25 6 -0.000000251 -0.000001623 -0.000000219 26 6 -0.000000347 -0.000002000 -0.000000621 27 6 -0.000000430 -0.000002607 -0.000000391 28 6 -0.000000364 -0.000002664 0.000000260 29 6 -0.000000259 -0.000002309 0.000000590 30 6 -0.000000229 -0.000001794 0.000000416 31 6 -0.000000491 -0.000003276 0.000000446 32 1 0.000000390 0.000002803 -0.000000692 33 1 0.000000321 0.000001847 0.000000800 34 1 0.000000105 0.000001036 -0.000000590 35 1 0.000000198 0.000001116 0.000001076 36 1 0.000000030 0.000000048 0.000000463 37 1 -0.000000240 -0.000001018 -0.000001379 38 1 -0.000000373 -0.000001917 -0.000001069 39 1 -0.000000486 -0.000002860 -0.000000669 40 1 -0.000000266 -0.000002415 0.000001125 41 1 -0.000000158 -0.000001474 0.000000719 42 1 0.000000139 0.000000829 0.000000459 43 1 0.000000086 0.000000765 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000052 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 DE= -6.91D-11 DEPred=-9.41D-12 R= 7.34D+00 Trust test= 7.34D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00057 0.00312 0.00415 0.00887 Eigenvalues --- 0.01260 0.01523 0.01564 0.01738 0.01793 Eigenvalues --- 0.01810 0.01884 0.01959 0.02023 0.02081 Eigenvalues --- 0.02101 0.02145 0.02155 0.02170 0.02186 Eigenvalues --- 0.02197 0.02206 0.02224 0.02249 0.02393 Eigenvalues --- 0.02493 0.02509 0.02532 0.02583 0.02748 Eigenvalues --- 0.03259 0.03679 0.04392 0.05162 0.05815 Eigenvalues --- 0.05892 0.06046 0.06664 0.06707 0.07415 Eigenvalues --- 0.08116 0.08617 0.09200 0.10596 0.12399 Eigenvalues --- 0.12860 0.14558 0.15761 0.15912 0.15993 Eigenvalues --- 0.16003 0.16009 0.16030 0.16071 0.16164 Eigenvalues --- 0.16602 0.17237 0.18162 0.20134 0.21030 Eigenvalues --- 0.21898 0.22408 0.22791 0.22869 0.23539 Eigenvalues --- 0.23939 0.24233 0.24657 0.24783 0.25027 Eigenvalues --- 0.25244 0.26069 0.27063 0.27372 0.28287 Eigenvalues --- 0.29855 0.30244 0.30815 0.31754 0.32500 Eigenvalues --- 0.33286 0.34139 0.34363 0.34558 0.34989 Eigenvalues --- 0.35022 0.35245 0.35304 0.35400 0.35437 Eigenvalues --- 0.35466 0.35548 0.35626 0.35682 0.35933 Eigenvalues --- 0.36150 0.36164 0.37677 0.40339 0.42008 Eigenvalues --- 0.42542 0.42882 0.45801 0.46135 0.46560 Eigenvalues --- 0.46840 0.47929 0.48171 0.49745 0.50128 Eigenvalues --- 0.50646 0.51483 0.52079 0.52435 0.54049 Eigenvalues --- 0.55290 0.56804 0.57546 0.59564 0.63080 Eigenvalues --- 0.66088 0.69366 1.30007 Eigenvalue 1 is 1.50D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50173 0.49852 0.47746 0.47425 0.06301 D92 D90 D4 D99 D19 1 0.06188 0.05868 -0.05078 -0.04774 0.04465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.66218512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66158 0.33842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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0.00001 0.00001 3.06665 D55 -2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22965 -0.00000 0.00000 0.00001 0.00001 1.22965 D58 -2.04923 -0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 0.00000 -0.20643 D60 -2.55847 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83369 D68 0.50814 0.00000 -0.00000 -0.00000 -0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00000 -0.00000 2.74660 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11291 -0.00000 -0.00000 -0.00002 -0.00002 -0.11293 D76 3.01545 -0.00000 -0.00000 -0.00002 -0.00002 3.01543 D77 1.20664 -0.00000 -0.00000 -0.00002 -0.00002 1.20662 D78 -1.94819 -0.00000 -0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73019 -0.00000 -0.00000 -0.00002 -0.00002 -2.73021 D80 0.39817 -0.00000 -0.00000 -0.00002 -0.00002 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 -0.00000 0.00000 0.00000 0.00324 D85 -3.05921 -0.00000 -0.00000 0.00000 0.00000 -3.05921 D86 0.08370 -0.00000 -0.00000 0.00000 -0.00000 0.08370 D87 0.08863 -0.00000 -0.00000 0.00000 -0.00000 0.08863 D88 -3.05165 -0.00000 -0.00000 0.00000 -0.00000 -3.05165 D89 -3.13540 -0.00000 -0.00000 -0.00000 -0.00000 -3.13540 D90 0.01190 -0.00000 -0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 0.00000 0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13651 D94 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 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 0.000024 0.000004 NO Predicted change in Energy=-1.831401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646356 5.301161 7.296636 2 9 0 -1.111866 7.921355 3.842700 3 9 0 3.888625 9.620275 3.883412 4 8 0 3.115101 5.624588 4.903705 5 1 0 3.257156 5.387645 3.965598 6 7 0 5.256352 7.457106 0.950226 7 7 0 4.349541 6.053179 2.457977 8 7 0 4.951258 7.088519 3.082104 9 7 0 2.054178 7.542697 8.479310 10 7 0 -0.390715 9.413264 15.446705 11 6 0 4.555753 6.320162 1.180945 12 6 0 5.483426 7.914741 2.169786 13 6 0 4.939473 7.173674 4.534501 14 6 0 3.539704 6.927075 5.063235 15 6 0 2.419455 8.005463 4.927331 16 6 0 1.063552 7.509350 4.595170 17 6 0 0.117126 8.360155 4.154970 18 6 0 0.345633 9.791482 4.256676 19 6 0 1.633271 10.180011 4.202782 20 6 0 2.658799 9.344516 4.365238 21 6 0 3.075370 7.577900 6.296562 22 6 0 2.296028 6.917903 7.364739 23 6 0 1.008659 5.522741 8.872132 24 6 0 1.323604 6.765069 9.351144 25 6 0 0.953262 7.318341 10.667589 26 6 0 0.296623 6.535772 11.626958 27 6 0 -0.052266 7.069694 12.857071 28 6 0 0.257864 8.404611 13.144287 29 6 0 0.916894 9.196075 12.197447 30 6 0 1.260113 8.651429 10.969063 31 6 0 -0.101431 8.963278 14.419640 32 1 0 4.187750 5.672877 0.398157 33 1 0 6.011142 8.818605 2.437639 34 1 0 0.834444 6.458544 4.722418 35 1 0 -0.485779 10.427445 4.555542 36 1 0 3.702594 8.371903 6.689576 37 1 0 0.444498 4.734107 9.347986 38 1 0 0.057943 5.498532 11.418955 39 1 0 -0.559938 6.460619 13.596325 40 1 0 1.154800 10.228736 12.426703 41 1 0 1.769984 9.254967 10.227801 42 1 0 5.325944 8.148655 4.820309 43 1 0 5.584723 6.391781 4.943949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138373 0.000000 3 F 5.944124 5.281373 0.000000 4 O 2.826293 4.926269 4.195814 0.000000 5 H 3.701077 5.052044 4.280264 0.977940 0.000000 6 N 7.612956 7.009718 3.892757 4.855212 4.167964 7 N 5.593331 5.935866 3.868912 2.772926 1.977159 8 N 5.646176 6.167139 2.860257 2.972002 2.558029 9 N 2.567007 5.627199 5.366918 4.194002 5.144415 10 N 9.353217 11.721722 12.331478 11.738810 12.701511 11 C 6.848696 6.463023 4.317306 4.051944 3.210955 12 C 6.916538 6.804158 2.896334 4.281130 3.816730 13 C 4.688317 6.136475 2.741177 2.421635 2.518679 14 C 3.349096 4.910744 2.960921 1.379207 1.911671 15 C 3.677573 3.695095 2.419885 2.480534 2.911983 16 C 3.537468 2.338462 3.597728 2.802923 3.116070 17 C 4.643927 1.341820 3.985706 4.126959 4.327987 18 C 5.576399 2.406877 3.566712 5.044959 5.287293 19 C 5.777135 3.573089 2.345619 4.841384 5.065573 20 C 5.095769 4.064031 1.349323 3.786295 4.021762 21 C 2.868061 4.865423 3.264348 2.399387 3.203694 22 C 1.743723 5.002541 4.686023 2.898316 3.849626 23 C 1.714043 5.961976 7.069039 4.493983 5.398895 24 C 2.543266 6.132819 6.680391 4.928476 5.885578 25 C 3.989075 7.155941 7.742113 6.384724 7.345216 26 C 4.700822 8.031086 9.076295 7.346850 8.293334 27 C 6.077127 9.116302 10.127322 8.681969 9.635345 28 C 6.764195 9.414309 10.021181 9.154208 10.116628 29 C 6.302414 8.691523 8.839361 8.413460 9.367193 30 C 4.986001 7.546147 7.619330 7.027895 7.980538 31 C 8.197746 10.676059 11.285579 10.585175 11.547824 32 H 7.361105 6.708686 5.274318 4.631725 3.697837 33 H 7.418465 7.315498 2.690356 4.966919 4.657315 34 H 2.936892 2.588791 4.475321 2.435107 2.754839 35 H 6.191800 2.679668 4.498744 6.012903 6.305330 36 H 3.745143 5.611304 3.076946 3.328997 4.065005 37 H 2.444187 6.548969 8.099273 5.260866 6.108049 38 H 4.422163 8.039786 9.404642 7.197957 8.111707 39 H 6.774819 9.877833 11.140638 9.474519 10.415008 40 H 7.130233 9.173162 8.990653 9.035290 9.972280 41 H 4.923372 7.131135 6.698758 6.582931 7.508864 42 H 5.270653 6.515580 2.260382 3.356441 3.554376 43 H 4.715434 6.956770 3.797980 2.586356 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613910 6.142409 0.000000 10 N 15.680046 14.229098 13.668375 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811441 15.412551 12 C 1.322241 2.198673 1.340958 7.190845 14.595468 13 C 3.609401 2.432176 1.454939 4.901288 12.349205 14 C 4.488280 2.864769 2.437915 3.775625 11.377424 15 C 4.915897 3.692472 3.264303 3.600575 10.978897 16 C 5.555891 4.181597 4.192938 4.008615 11.112857 17 C 6.123523 5.110310 5.112430 4.808360 11.352101 18 C 6.363732 5.765545 5.467853 5.080039 11.220606 19 C 5.578535 5.239581 4.671433 5.041952 11.450337 20 C 4.687421 4.162830 3.462850 4.531855 11.493614 21 C 5.775343 4.322386 3.753823 2.410075 9.955271 22 C 7.085213 5.388968 5.041857 1.300434 8.874885 23 C 9.194633 7.251499 7.177755 2.308168 7.766558 24 C 9.301659 7.561668 7.250197 1.377874 6.863504 25 C 10.628405 8.974022 8.577667 2.459861 5.388406 26 C 11.808488 10.036396 9.746060 3.743071 4.831445 27 C 13.042411 11.338005 10.981147 4.881150 3.508998 28 C 13.212789 11.681963 11.180678 5.072637 2.595990 29 C 12.180102 10.794356 10.188590 4.225117 3.509229 30 C 10.852347 9.419875 8.847110 2.838784 4.832691 31 C 14.573933 13.090500 12.553251 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168229 33 H 2.153087 3.226285 2.128824 7.333983 14.511140 34 H 5.897443 4.200943 4.476121 4.096020 11.191144 35 H 7.402249 6.849402 6.548345 5.492642 10.938694 36 H 6.015909 4.868413 4.027417 2.570605 9.722495 37 H 10.054405 8.028794 8.069413 3.351693 7.732170 38 H 11.851319 9.951108 9.796717 4.099399 5.634642 39 H 13.955145 12.179154 11.887657 5.847079 3.488646 40 H 12.498568 11.270188 10.563882 4.858559 3.489129 41 H 10.072759 8.790661 8.116340 2.463707 5.650720 42 H 3.932000 3.305298 2.070177 4.945698 12.132589 43 H 4.146393 2.796494 2.086429 5.127195 12.455645 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622925 1.516484 0.000000 15 C 4.630272 4.123130 2.682662 1.560881 0.000000 16 C 5.026586 5.057877 3.890903 2.586399 1.481530 17 C 5.719074 5.739036 4.980644 3.820040 2.454194 18 C 6.263808 5.854416 5.294664 4.365485 2.817868 19 C 5.707086 4.907975 4.480968 3.867358 2.423162 20 C 4.783814 3.852634 3.153201 2.665936 1.471835 21 C 5.472017 4.789830 2.596755 1.469787 1.577285 22 C 6.610822 6.175818 3.881168 2.616053 2.671887 23 C 8.507180 8.406345 6.082099 4.783935 4.869878 24 C 8.797550 8.378411 6.036681 4.829442 4.723303 25 C 10.196603 9.648354 7.316118 6.184784 5.964262 26 C 11.282990 10.873940 8.500936 7.331654 7.179931 27 C 12.574878 12.065490 9.705331 8.582917 8.358580 28 C 12.881705 12.164955 9.877301 8.846298 8.505890 29 C 11.953053 11.092746 8.887743 7.932494 7.518632 30 C 10.587885 9.788072 7.558111 6.561153 6.185780 31 C 14.280702 13.503665 11.239634 10.244330 9.867938 32 H 1.080353 3.137420 4.463947 4.874006 5.392703 33 H 3.152722 1.080371 2.872474 4.071812 4.445220 34 H 5.139000 5.499952 4.171090 2.766607 2.224232 35 H 7.326304 6.901951 6.326202 5.358625 3.800607 36 H 5.939911 4.879432 2.758617 2.181523 2.210483 37 H 9.280008 9.329190 7.023242 5.722631 5.843323 38 H 11.212592 10.991863 8.604135 7.386377 7.348648 39 H 13.428764 13.007787 10.623965 9.478305 9.295956 40 H 12.381862 11.370837 9.270599 8.414832 7.923565 41 H 9.910559 8.973152 6.840402 5.934958 5.484346 42 H 4.145064 2.665481 1.087030 2.177596 2.911982 43 H 3.901809 3.166330 1.093322 2.117279 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734909 4.063562 3.637931 2.650372 22 C 3.088578 4.138879 4.660638 4.591140 3.875185 23 C 4.716145 5.576501 6.321723 6.624434 6.135227 24 C 4.820878 5.567774 6.005764 6.185738 5.770229 25 C 6.076423 6.648210 6.898220 7.102485 6.836217 26 C 7.140173 7.693581 8.057487 8.377678 8.136430 27 C 8.348494 8.798894 9.029576 9.349429 9.199778 28 C 8.633541 8.990528 8.995596 9.219235 9.149842 29 C 7.788527 8.125258 7.983526 8.086779 8.024946 30 C 6.478386 6.915426 6.869653 6.946824 6.785808 31 C 9.999565 10.284695 10.206450 10.434261 10.433370 32 H 5.545103 6.156712 6.827367 6.427659 5.617505 33 H 5.554074 6.156203 6.029376 4.912730 3.902618 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390894 4.382168 3.706144 2.727276 37 H 5.538453 6.342146 7.176926 7.585788 7.140503 38 H 7.184614 7.807551 8.355263 8.744773 8.444582 39 H 9.206321 9.654317 9.957096 10.338409 10.192649 40 H 8.290736 8.543414 8.221635 8.237972 8.248095 41 H 5.939087 6.357035 6.162058 6.097151 5.930232 42 H 4.315946 5.255397 5.274473 4.259529 2.958181 43 H 4.670288 5.864435 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306155 5.207703 4.267532 2.792417 29 C 6.488293 5.517893 4.955756 3.765188 2.422328 30 C 5.126391 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297435 7.325433 9.051929 9.463202 10.891772 33 H 5.004937 6.456862 8.791488 8.601545 9.775737 34 H 2.958485 3.054357 4.257488 4.664583 6.008197 35 H 4.881889 5.286485 6.702418 6.299576 7.006746 36 H 1.085501 2.132695 4.487601 3.914774 4.949082 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298217 4.843584 2.718594 2.735298 2.162833 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468918 3.733056 4.043137 2.677195 2.147317 42 H 2.751394 4.143581 6.477009 6.201734 7.348500 43 H 3.087603 4.117346 6.093128 6.141648 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915176 13.234553 13.615073 12.741062 11.366041 33 H 11.059414 12.181469 12.161576 11.015793 9.766546 34 H 6.925885 8.205629 8.662996 7.960963 6.634042 35 H 8.109389 8.965367 8.855021 7.866541 6.880089 36 H 6.272938 7.337079 7.316456 6.227040 4.935368 37 H 2.908878 4.244458 5.283874 5.315237 4.317236 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615447 9.730306 9.748823 8.657885 7.388568 43 H 8.523340 9.739236 9.983609 9.070056 7.753080 31 32 33 34 35 31 C 0.000000 32 H 15.027501 0.000000 33 H 13.451871 4.168915 0.000000 34 H 10.059108 5.528216 6.130931 0.000000 35 H 9.979576 7.856949 7.020247 4.186049 0.000000 36 H 8.635636 6.863095 4.858797 3.969501 5.130481 37 H 6.626129 9.746418 9.768498 4.951932 7.499803 38 H 4.586281 11.770458 11.275083 6.809419 8.467364 39 H 2.674206 14.048229 13.162655 8.982791 9.873043 40 H 2.674191 13.215164 11.196157 8.583297 8.042771 41 H 4.599869 10.737731 8.880566 6.245355 6.215923 42 H 11.057448 5.194265 2.568160 4.799962 6.248129 43 H 11.346085 4.809635 3.514669 4.755910 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626218 2.241134 0.000000 39 H 8.338188 4.694478 2.459335 0.000000 40 H 6.546275 6.338295 4.959181 4.301982 0.000000 41 H 4.127205 4.792615 4.296595 4.958213 2.482308 42 H 2.485812 7.482481 8.849695 10.701006 8.920898 43 H 3.241990 6.968883 8.559724 10.612502 9.504633 41 42 43 41 H 0.000000 42 H 6.565801 0.000000 43 H 7.118226 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277743 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961245527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000029 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1268 233. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000031 -0.000000118 -0.000000979 2 9 0.000000036 0.000001363 -0.000000082 3 9 0.000000119 0.000001122 0.000001094 4 8 0.000000043 0.000000769 -0.000000911 5 1 0.000000076 0.000001320 -0.000000732 6 7 0.000000395 0.000002464 -0.000000084 7 7 0.000000127 0.000002096 -0.000000448 8 7 0.000000338 0.000001422 -0.000000365 9 7 -0.000000131 -0.000000535 0.000000017 10 7 -0.000000617 -0.000003644 0.000000735 11 6 0.000000295 0.000002492 -0.000000477 12 6 0.000000314 0.000002074 0.000000786 13 6 0.000000121 0.000001061 0.000000065 14 6 0.000000358 0.000000649 -0.000000235 15 6 -0.000000024 0.000001150 0.000000453 16 6 0.000000198 0.000000971 -0.000000155 17 6 0.000000432 0.000001481 0.000000200 18 6 0.000000082 0.000001235 0.000000885 19 6 0.000000294 0.000001065 0.000001129 20 6 0.000000465 0.000001197 0.000000591 21 6 -0.000000019 0.000000200 0.000000025 22 6 -0.000000101 -0.000000324 -0.000000407 23 6 -0.000000239 -0.000000899 -0.000000859 24 6 -0.000000174 -0.000001123 -0.000000537 25 6 -0.000000219 -0.000001574 -0.000000209 26 6 -0.000000394 -0.000002164 -0.000000482 27 6 -0.000000406 -0.000002424 -0.000000262 28 6 -0.000000443 -0.000002682 0.000000297 29 6 -0.000000416 -0.000002272 0.000000834 30 6 -0.000000201 -0.000001718 0.000000422 31 6 -0.000000223 -0.000003412 0.000000027 32 1 0.000000315 0.000002848 -0.000000695 33 1 0.000000404 0.000001789 0.000000785 34 1 0.000000093 0.000001013 -0.000000577 35 1 0.000000261 0.000001130 0.000001092 36 1 0.000000069 0.000000039 0.000000383 37 1 -0.000000227 -0.000001054 -0.000001439 38 1 -0.000000337 -0.000001914 -0.000001041 39 1 -0.000000444 -0.000002893 -0.000000740 40 1 -0.000000297 -0.000002437 0.000001027 41 1 -0.000000179 -0.000001420 0.000000723 42 1 0.000000186 0.000000839 0.000000428 43 1 0.000000041 0.000000816 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 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 0.000000369 RMS 0.000000097 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 75 DE= 7.05D-11 DEPred=-1.83D-11 R=-3.85D+00 Trust test=-3.85D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00035 0.00300 0.00399 0.00758 Eigenvalues --- 0.01089 0.01507 0.01551 0.01693 0.01743 Eigenvalues --- 0.01815 0.01894 0.01981 0.02016 0.02084 Eigenvalues --- 0.02106 0.02146 0.02158 0.02177 0.02188 Eigenvalues --- 0.02206 0.02214 0.02223 0.02254 0.02375 Eigenvalues --- 0.02485 0.02509 0.02527 0.02570 0.02742 Eigenvalues --- 0.03302 0.03576 0.04462 0.05134 0.05728 Eigenvalues --- 0.05865 0.05970 0.06565 0.06714 0.07411 Eigenvalues --- 0.07527 0.08470 0.09025 0.09565 0.12005 Eigenvalues --- 0.12928 0.13673 0.15780 0.15895 0.15991 Eigenvalues --- 0.15998 0.16006 0.16009 0.16036 0.16110 Eigenvalues --- 0.16334 0.16909 0.18170 0.19457 0.21045 Eigenvalues --- 0.21909 0.22157 0.22859 0.22924 0.23639 Eigenvalues --- 0.23943 0.24161 0.24440 0.24661 0.24797 Eigenvalues --- 0.25062 0.25964 0.26428 0.27401 0.27965 Eigenvalues --- 0.28231 0.29823 0.30367 0.31581 0.32653 Eigenvalues --- 0.33281 0.33589 0.34358 0.34558 0.34924 Eigenvalues --- 0.35003 0.35186 0.35283 0.35354 0.35428 Eigenvalues --- 0.35463 0.35556 0.35582 0.35686 0.35913 Eigenvalues --- 0.36144 0.36161 0.37484 0.40262 0.42075 Eigenvalues --- 0.42539 0.43171 0.45784 0.45827 0.46565 Eigenvalues --- 0.46613 0.47017 0.48078 0.49164 0.50257 Eigenvalues --- 0.50893 0.51626 0.51999 0.52441 0.53597 Eigenvalues --- 0.54931 0.55612 0.56949 0.58901 0.61915 Eigenvalues --- 0.65075 0.67352 1.30089 Eigenvalue 1 is 7.30D-05 Eigenvector: D87 D88 D85 D86 D78 1 0.48885 0.48182 0.47242 0.46539 -0.08142 D77 D76 D75 D80 D79 1 -0.08098 -0.08090 -0.08046 -0.06696 -0.06652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.03673717D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38468 0.50168 0.11365 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 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1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 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-0.00001 3.06664 D55 -2.48407 0.00000 -0.00000 -0.00000 -0.00001 -2.48407 D56 0.52024 0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20643 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 -0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74660 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25213 0.00000 0.00000 -0.00000 0.00000 -0.25212 D75 -0.11293 0.00000 0.00001 0.00001 0.00002 -0.11291 D76 3.01543 0.00000 0.00001 0.00001 0.00002 3.01545 D77 1.20662 0.00000 0.00001 0.00001 0.00002 1.20664 D78 -1.94821 0.00000 0.00001 0.00001 0.00002 -1.94819 D79 -2.73021 0.00000 0.00001 0.00001 0.00002 -2.73019 D80 0.39815 0.00000 0.00001 0.00001 0.00002 0.39817 D81 0.00818 -0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D84 0.00324 -0.00000 -0.00000 -0.00000 -0.00000 0.00324 D85 -3.05921 0.00000 -0.00000 0.00000 0.00000 -3.05921 D86 0.08370 0.00000 -0.00000 0.00000 0.00000 0.08370 D87 0.08863 0.00000 -0.00000 0.00000 0.00000 0.08863 D88 -3.05165 0.00000 -0.00000 0.00000 0.00000 -3.05165 D89 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01190 0.00000 0.00000 0.00000 0.00000 0.01190 D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 0.00000 -0.00000 -3.13100 D93 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.252489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646393 5.301143 7.296651 2 9 0 -1.111860 7.921362 3.842725 3 9 0 3.888639 9.620267 3.883425 4 8 0 3.115102 5.624581 4.903704 5 1 0 3.257142 5.387645 3.965593 6 7 0 5.256332 7.457121 0.950216 7 7 0 4.349504 6.053198 2.457962 8 7 0 4.951249 7.088518 3.082094 9 7 0 2.054189 7.542690 8.479313 10 7 0 -0.390763 9.413284 15.446679 11 6 0 4.555710 6.320190 1.180930 12 6 0 5.483427 7.914738 2.169780 13 6 0 4.939477 7.173662 4.534492 14 6 0 3.539712 6.927066 5.063236 15 6 0 2.419465 8.005460 4.927343 16 6 0 1.063559 7.509352 4.595189 17 6 0 0.117135 8.360160 4.154989 18 6 0 0.345648 9.791486 4.256690 19 6 0 1.633287 10.180011 4.202794 20 6 0 2.658812 9.344512 4.365250 21 6 0 3.075388 7.577889 6.296567 22 6 0 2.296048 6.917892 7.364746 23 6 0 1.008689 5.522727 8.872144 24 6 0 1.323620 6.765061 9.351149 25 6 0 0.953266 7.318338 10.667588 26 6 0 0.296632 6.535769 11.626960 27 6 0 -0.052270 7.069697 12.857068 28 6 0 0.257842 8.404620 13.144274 29 6 0 0.916867 9.196084 12.197431 30 6 0 1.260099 8.651432 10.969053 31 6 0 -0.101467 8.963293 14.419620 32 1 0 4.187686 5.672921 0.398139 33 1 0 6.011166 8.818588 2.437637 34 1 0 0.834447 6.458548 4.722442 35 1 0 -0.485762 10.427453 4.555554 36 1 0 3.702619 8.371888 6.689580 37 1 0 0.444535 4.734089 9.348001 38 1 0 0.057966 5.498525 11.418965 39 1 0 -0.559938 6.460621 13.596324 40 1 0 1.154759 10.228750 12.426680 41 1 0 1.769967 9.254971 10.227789 42 1 0 5.325958 8.148637 4.820304 43 1 0 5.584725 6.391761 4.943928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138396 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826290 4.926265 4.195812 0.000000 5 H 3.701074 5.052029 4.280260 0.977940 0.000000 6 N 7.612959 7.009707 3.892750 4.855217 4.167971 7 N 5.593327 5.935832 3.868892 2.772925 1.977161 8 N 5.646174 6.167129 2.860249 2.972004 2.558034 9 N 2.567007 5.627184 5.366910 4.194003 5.144413 10 N 9.353217 11.721671 12.331463 11.738811 12.701509 11 C 6.848696 6.462991 4.317288 4.051946 3.210960 12 C 6.916540 6.804160 2.896335 4.281135 3.816737 13 C 4.688311 6.136471 2.741173 2.421634 2.518681 14 C 3.349094 4.910742 2.960918 1.379207 1.911670 15 C 3.677580 3.695095 2.419884 2.480535 2.911979 16 C 3.537482 2.338462 3.597728 2.802922 3.116061 17 C 4.643948 1.341820 3.985707 4.126956 4.327974 18 C 5.576422 2.406877 3.566712 5.044958 5.287281 19 C 5.777152 3.573090 2.345618 4.841383 5.065564 20 C 5.095777 4.064032 1.349323 3.786294 4.021756 21 C 2.868060 4.865425 3.264344 2.399387 3.203692 22 C 1.743722 5.002541 4.686019 2.898315 3.849624 23 C 1.714043 5.961983 7.069036 4.493982 5.398892 24 C 2.543266 6.132808 6.680384 4.928476 5.885576 25 C 3.989075 7.155917 7.742104 6.384725 7.345214 26 C 4.700823 8.031067 9.076287 7.346851 8.293332 27 C 6.077127 9.116274 10.127311 8.681970 9.635343 28 C 6.764195 9.414268 10.021168 9.154209 10.116626 29 C 6.302414 8.691476 8.839346 8.413461 9.367190 30 C 4.986000 7.546108 7.619317 7.027896 7.980535 31 C 8.197746 10.676011 11.285564 10.585177 11.547822 32 H 7.361105 6.708640 5.274296 4.631726 3.697840 33 H 7.418469 7.315516 2.690374 4.966925 4.657323 34 H 2.936902 2.588791 4.475322 2.435107 2.754833 35 H 6.191829 2.679666 4.498744 6.012903 6.305319 36 H 3.745140 5.611307 3.076940 3.328997 4.065004 37 H 2.444187 6.548980 8.099271 5.260864 6.108045 38 H 4.422163 8.039779 9.404636 7.197958 8.111706 39 H 6.774819 9.877808 11.140629 9.474520 10.415007 40 H 7.130233 9.173107 8.990637 9.035291 9.972277 41 H 4.923372 7.131092 6.698743 6.582932 7.508861 42 H 5.270647 6.515582 2.260381 3.356441 3.554378 43 H 4.715423 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613904 6.142410 0.000000 10 N 15.680041 14.229093 13.668380 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412541 12 C 1.322241 2.198673 1.340958 7.190848 14.595472 13 C 3.609401 2.432177 1.454939 4.901294 12.349219 14 C 4.488282 2.864762 2.437915 3.775626 11.377425 15 C 4.915896 3.692455 3.264301 3.600565 10.978879 16 C 5.555889 4.181573 4.192933 4.008600 11.112823 17 C 6.123512 5.110276 5.112420 4.808348 11.352061 18 C 6.363713 5.765508 5.467840 5.080033 11.220570 19 C 5.578517 5.239548 4.671421 5.041948 11.450311 20 C 4.687410 4.162804 3.462841 4.531848 11.493594 21 C 5.775342 4.322377 3.753822 2.410076 9.955271 22 C 7.085213 5.388962 5.041857 1.300434 8.874885 23 C 9.194634 7.251495 7.177755 2.308168 7.766557 24 C 9.301658 7.561663 7.250198 1.377874 6.863504 25 C 10.628403 8.974017 8.577670 2.459861 5.388406 26 C 11.808488 10.036393 9.746063 3.743071 4.831445 27 C 13.042410 11.338002 10.981151 4.881150 3.508998 28 C 13.212785 11.681958 11.180682 5.072637 2.595990 29 C 12.180098 10.794349 10.188593 4.225117 3.509229 30 C 10.852343 9.419868 8.847113 2.838784 4.832691 31 C 14.573928 13.090495 12.553255 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168212 33 H 2.153087 3.226285 2.128824 7.333991 14.511152 34 H 5.897449 4.200929 4.476122 4.096000 11.191106 35 H 7.402228 6.849365 6.548333 5.492639 10.938655 36 H 6.015906 4.868406 4.027415 2.570609 9.722503 37 H 10.054406 8.028790 8.069412 3.351693 7.732170 38 H 11.851321 9.951107 9.796720 4.099399 5.634641 39 H 13.955144 12.179151 11.887661 5.847079 3.488646 40 H 12.498561 11.270180 10.563886 4.858559 3.489129 41 H 10.072753 8.790652 8.116343 2.463707 5.650720 42 H 3.931999 3.305297 2.070177 4.945704 12.132604 43 H 4.146392 2.796503 2.086430 5.127209 12.455675 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622929 1.516484 0.000000 15 C 4.630258 4.123136 2.682663 1.560882 0.000000 16 C 5.026568 5.057883 3.890901 2.586398 1.481530 17 C 5.719043 5.739037 4.980641 3.820039 2.454193 18 C 6.263770 5.854413 5.294662 4.365485 2.817868 19 C 5.707051 4.907972 4.480966 3.867360 2.423163 20 C 4.783789 3.852635 3.153200 2.665936 1.471834 21 C 5.472011 4.789832 2.596756 1.469787 1.577284 22 C 6.610817 6.175821 3.881170 2.616053 2.671885 23 C 8.507178 8.406348 6.082098 4.783934 4.869878 24 C 8.797545 8.378414 6.036685 4.829442 4.723296 25 C 10.196597 9.648357 7.316125 6.184785 5.964251 26 C 11.282986 10.873944 8.500943 7.331654 7.179922 27 C 12.574873 12.065494 9.705340 8.582918 8.358568 28 C 12.881697 12.164959 9.877313 8.846299 8.505874 29 C 11.953043 11.092749 8.887757 7.932496 7.518614 30 C 10.587875 9.788075 7.558122 6.561154 6.185763 31 C 14.280693 13.503669 11.239647 10.244331 9.867920 32 H 1.080353 3.137420 4.463947 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071819 4.445236 34 H 5.138993 5.499963 4.171090 2.766606 2.224232 35 H 7.326264 6.901947 6.326202 5.358628 3.800608 36 H 5.939904 4.879432 2.758618 2.181523 2.210482 37 H 9.280007 9.329192 7.023240 5.722629 5.843324 38 H 11.212591 10.991867 8.604139 7.386378 7.348643 39 H 13.428760 13.007791 10.623973 9.478306 9.295945 40 H 12.381849 11.370840 9.270614 8.414833 7.923544 41 H 9.910548 8.973155 6.840415 5.934959 5.484327 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063569 3.637937 2.650373 22 C 3.088576 4.138881 4.660645 4.591146 3.875185 23 C 4.716146 5.576508 6.321736 6.624444 6.135230 24 C 4.820867 5.567766 6.005763 6.185737 5.770225 25 C 6.076404 6.648192 6.898208 7.102477 6.836208 26 C 7.140157 7.693567 8.057480 8.377673 8.136423 27 C 8.348474 8.798873 9.029561 9.349418 9.199767 28 C 8.633512 8.990496 8.995569 9.219215 9.149826 29 C 7.788495 8.125220 7.983493 8.086754 8.024927 30 C 6.478357 6.915394 6.869626 6.946804 6.785792 31 C 9.999533 10.284658 10.206417 10.434237 10.433351 32 H 5.545077 6.156668 6.827316 6.427614 5.617474 33 H 5.554092 6.156220 6.029393 4.912746 3.902635 34 H 1.082993 2.110134 3.400636 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382176 3.706151 2.727277 37 H 5.538456 6.342157 7.176942 7.585800 7.140507 38 H 7.184606 7.807547 8.355265 8.744774 8.444579 39 H 9.206303 9.654299 9.957084 10.338400 10.192640 40 H 8.290699 8.543369 8.221593 8.237941 8.248072 41 H 5.939055 6.356998 6.162025 6.097126 5.930213 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670286 5.864432 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507309 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726770 6.621512 5.705479 4.230375 32 H 6.297426 7.325426 9.051925 9.463194 10.891761 33 H 5.004944 6.456868 8.791493 8.601553 9.775745 34 H 2.958481 3.054349 4.257482 4.664565 6.008171 35 H 4.881898 5.286496 6.702438 6.299580 7.006737 36 H 1.085501 2.132696 4.487601 3.914777 4.949086 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298218 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468918 3.733056 4.043137 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201738 7.348508 43 H 3.087605 4.117350 6.093128 6.141658 7.420865 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915168 13.234543 13.615058 12.741045 11.366025 33 H 11.059422 12.181478 12.161586 11.015804 9.766557 34 H 6.925863 8.205602 8.662962 7.960927 6.634008 35 H 8.109385 8.965354 8.854993 7.866506 6.880062 36 H 6.272942 7.337083 7.316463 6.227048 4.935376 37 H 2.908879 4.244459 5.283875 5.315237 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615453 9.730314 9.748836 8.657899 7.388581 43 H 8.523355 9.739255 9.983634 9.070084 7.753104 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059072 5.528202 6.130949 0.000000 35 H 9.979541 7.856895 7.020263 4.186049 0.000000 36 H 8.635643 6.863086 4.858801 3.969498 5.130492 37 H 6.626130 9.746416 9.768503 4.951928 7.499826 38 H 4.586280 11.770455 11.275090 6.809404 8.467371 39 H 2.674206 14.048221 13.162663 8.982767 9.873033 40 H 2.674191 13.215144 11.196169 8.583257 8.042724 41 H 4.599868 10.737712 8.880578 6.245320 6.215889 42 H 11.057462 5.194264 2.568160 4.799964 6.248134 43 H 11.346113 4.809642 3.514660 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626220 2.241135 0.000000 39 H 8.338192 4.694478 2.459335 0.000000 40 H 6.546284 6.338295 4.959181 4.301982 0.000000 41 H 4.127214 4.792616 4.296596 4.958213 2.482307 42 H 2.485813 7.482478 8.849698 10.701014 8.920915 43 H 3.241994 6.968880 8.559733 10.612520 9.504665 41 42 43 41 H 0.000000 42 H 6.565816 0.000000 43 H 7.118253 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970636659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000028 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2102 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2850 571. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000097 -0.000000151 -0.000001031 2 9 0.000000139 0.000001424 -0.000000097 3 9 0.000000292 0.000001289 0.000001043 4 8 0.000000059 0.000000850 -0.000000848 5 1 0.000000109 0.000001270 -0.000000901 6 7 0.000000365 0.000002506 0.000000104 7 7 0.000000284 0.000001892 -0.000000571 8 7 0.000000234 0.000001615 -0.000000034 9 7 -0.000000076 -0.000000732 -0.000000030 10 7 -0.000000493 -0.000003710 0.000000652 11 6 0.000000318 0.000002424 -0.000000422 12 6 0.000000314 0.000002039 0.000000422 13 6 0.000000080 0.000000946 0.000000055 14 6 0.000000199 0.000001003 -0.000000230 15 6 0.000000019 0.000000627 0.000000290 16 6 0.000000176 0.000001104 -0.000000101 17 6 0.000000338 0.000001280 0.000000209 18 6 0.000000193 0.000001279 0.000000911 19 6 0.000000162 0.000001156 0.000001075 20 6 0.000000327 0.000001150 0.000000767 21 6 0.000000010 0.000000241 0.000000018 22 6 -0.000000046 -0.000000163 -0.000000319 23 6 -0.000000223 -0.000000820 -0.000000974 24 6 -0.000000199 -0.000001042 -0.000000393 25 6 -0.000000270 -0.000001631 -0.000000194 26 6 -0.000000331 -0.000002034 -0.000000608 27 6 -0.000000410 -0.000002578 -0.000000372 28 6 -0.000000384 -0.000002709 0.000000223 29 6 -0.000000282 -0.000002276 0.000000634 30 6 -0.000000248 -0.000001777 0.000000399 31 6 -0.000000452 -0.000003224 0.000000463 32 1 0.000000392 0.000002809 -0.000000715 33 1 0.000000331 0.000001872 0.000000796 34 1 0.000000115 0.000001032 -0.000000587 35 1 0.000000272 0.000001122 0.000001090 36 1 0.000000054 0.000000039 0.000000425 37 1 -0.000000254 -0.000001039 -0.000001369 38 1 -0.000000363 -0.000001930 -0.000001060 39 1 -0.000000475 -0.000002886 -0.000000681 40 1 -0.000000268 -0.000002410 0.000001098 41 1 -0.000000163 -0.000001451 0.000000724 42 1 0.000000149 0.000000821 0.000000450 43 1 0.000000104 0.000000771 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000029 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 76 DE= -7.23D-11 DEPred=-4.25D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00063 0.00192 0.00361 0.00837 Eigenvalues --- 0.01051 0.01528 0.01553 0.01726 0.01807 Eigenvalues --- 0.01815 0.01879 0.01964 0.02015 0.02080 Eigenvalues --- 0.02102 0.02146 0.02150 0.02162 0.02186 Eigenvalues --- 0.02204 0.02206 0.02221 0.02248 0.02371 Eigenvalues --- 0.02488 0.02506 0.02538 0.02563 0.02719 Eigenvalues --- 0.03247 0.03607 0.04225 0.05138 0.05777 Eigenvalues --- 0.05884 0.05989 0.06669 0.06705 0.07416 Eigenvalues --- 0.08234 0.08475 0.09154 0.10091 0.12018 Eigenvalues --- 0.12880 0.14023 0.15543 0.15866 0.15975 Eigenvalues --- 0.15999 0.16003 0.16010 0.16039 0.16156 Eigenvalues --- 0.16469 0.17004 0.18096 0.19981 0.21094 Eigenvalues --- 0.21910 0.22143 0.22493 0.22794 0.23545 Eigenvalues --- 0.23886 0.24198 0.24594 0.24704 0.24792 Eigenvalues --- 0.25067 0.25986 0.26891 0.27444 0.28256 Eigenvalues --- 0.29135 0.30296 0.30722 0.31757 0.32540 Eigenvalues --- 0.33147 0.34017 0.34432 0.34556 0.34938 Eigenvalues --- 0.35013 0.35224 0.35285 0.35374 0.35429 Eigenvalues --- 0.35458 0.35531 0.35608 0.35680 0.35929 Eigenvalues --- 0.36149 0.36191 0.37541 0.40110 0.41881 Eigenvalues --- 0.42447 0.42575 0.45581 0.45828 0.46352 Eigenvalues --- 0.46726 0.47423 0.48087 0.48794 0.49879 Eigenvalues --- 0.50979 0.51513 0.52143 0.52405 0.53598 Eigenvalues --- 0.55220 0.55783 0.57067 0.59088 0.62248 Eigenvalues --- 0.65145 0.68392 1.29599 Eigenvalue 1 is 4.96D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49998 0.49518 0.47900 0.47420 0.06241 D83 D90 D57 D4 D53 1 0.06153 0.05764 -0.05180 -0.05056 -0.04907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.40914557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87809 0.12191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 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0.00000 0.00000 3.06664 D55 -2.48407 -0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 -0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 -0.00000 0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 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0.01190 D91 0.00489 -0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.413913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646378 5.301149 7.296646 2 9 0 -1.111862 7.921360 3.842715 3 9 0 3.888635 9.620269 3.883421 4 8 0 3.115101 5.624584 4.903703 5 1 0 3.257145 5.387646 3.965593 6 7 0 5.256343 7.457115 0.950220 7 7 0 4.349517 6.053191 2.457967 8 7 0 4.951253 7.088518 3.082098 9 7 0 2.054184 7.542693 8.479312 10 7 0 -0.390744 9.413276 15.446689 11 6 0 4.555727 6.320181 1.180935 12 6 0 5.483429 7.914738 2.169783 13 6 0 4.939475 7.173666 4.534495 14 6 0 3.539708 6.927069 5.063235 15 6 0 2.419461 8.005462 4.927339 16 6 0 1.063556 7.509352 4.595182 17 6 0 0.117132 8.360159 4.154982 18 6 0 0.345642 9.791485 4.256685 19 6 0 1.633281 10.180011 4.202789 20 6 0 2.658807 9.344514 4.365246 21 6 0 3.075380 7.577893 6.296565 22 6 0 2.296040 6.917896 7.364743 23 6 0 1.008677 5.522732 8.872140 24 6 0 1.323613 6.765064 9.351147 25 6 0 0.953264 7.318339 10.667589 26 6 0 0.296631 6.535769 11.626961 27 6 0 -0.052266 7.069695 12.857070 28 6 0 0.257851 8.404616 13.144279 29 6 0 0.916875 9.196082 12.197436 30 6 0 1.260101 8.651432 10.969055 31 6 0 -0.101453 8.963287 14.419627 32 1 0 4.187711 5.672905 0.398144 33 1 0 6.011160 8.818593 2.437639 34 1 0 0.834445 6.458547 4.722433 35 1 0 -0.485768 10.427451 4.555551 36 1 0 3.702610 8.371892 6.689579 37 1 0 0.444520 4.734096 9.347996 38 1 0 0.057962 5.498526 11.418964 39 1 0 -0.559933 6.460619 13.596327 40 1 0 1.154770 10.228747 12.426687 41 1 0 1.769968 9.254971 10.227791 42 1 0 5.325952 8.148643 4.820306 43 1 0 5.584723 6.391768 4.943936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826292 4.926266 4.195812 0.000000 5 H 3.701076 5.052033 4.280261 0.977940 0.000000 6 N 7.612959 7.009714 3.892753 4.855216 4.167969 7 N 5.593330 5.935844 3.868899 2.772926 1.977161 8 N 5.646176 6.167133 2.860252 2.972004 2.558033 9 N 2.567007 5.627190 5.366912 4.194003 5.144414 10 N 9.353217 11.721691 12.331468 11.738811 12.701510 11 C 6.848697 6.463004 4.317294 4.051946 3.210959 12 C 6.916540 6.804161 2.896336 4.281134 3.816735 13 C 4.688313 6.136472 2.741173 2.421634 2.518680 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677577 3.695095 2.419885 2.480535 2.911980 16 C 3.537477 2.338462 3.597728 2.802922 3.116063 17 C 4.643941 1.341820 3.985707 4.126957 4.327977 18 C 5.576414 2.406877 3.566712 5.044958 5.287285 19 C 5.777146 3.573089 2.345619 4.841383 5.065566 20 C 5.095774 4.064032 1.349323 3.786294 4.021757 21 C 2.868060 4.865424 3.264345 2.399387 3.203693 22 C 1.743722 5.002542 4.686020 2.898316 3.849625 23 C 1.714043 5.961981 7.069037 4.493983 5.398894 24 C 2.543266 6.132812 6.680387 4.928476 5.885577 25 C 3.989075 7.155926 7.742107 6.384725 7.345215 26 C 4.700823 8.031077 9.076290 7.346851 8.293334 27 C 6.077127 9.116287 10.127315 8.681970 9.635344 28 C 6.764195 9.414284 10.021172 9.154209 10.116627 29 C 6.302414 8.691493 8.839351 8.413461 9.367192 30 C 4.986000 7.546121 7.619321 7.027896 7.980537 31 C 8.197746 10.676030 11.285569 10.585177 11.547823 32 H 7.361107 6.708658 5.274304 4.631726 3.697839 33 H 7.418469 7.315512 2.690369 4.966923 4.657321 34 H 2.936899 2.588791 4.475322 2.435107 2.754835 35 H 6.191819 2.679668 4.498744 6.012903 6.305322 36 H 3.745141 5.611306 3.076942 3.328997 4.065004 37 H 2.444187 6.548977 8.099272 5.260866 6.108048 38 H 4.422163 8.039786 9.404638 7.197958 8.111707 39 H 6.774818 9.877821 11.140632 9.474520 10.415008 40 H 7.130233 9.173125 8.990642 9.035291 9.972278 41 H 4.923372 7.131105 6.698748 6.582933 7.508863 42 H 5.270650 6.515581 2.260380 3.356441 3.554378 43 H 4.715427 6.956767 3.797977 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613907 6.142410 0.000000 10 N 15.680044 14.229095 13.668378 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412546 12 C 1.322241 2.198673 1.340958 7.190848 14.595471 13 C 3.609401 2.432177 1.454939 4.901292 12.349213 14 C 4.488282 2.864765 2.437915 3.775626 11.377425 15 C 4.915899 3.692462 3.264303 3.600568 10.978885 16 C 5.555892 4.181583 4.192936 4.008606 11.112836 17 C 6.123518 5.110288 5.112424 4.808352 11.352077 18 C 6.363723 5.765522 5.467845 5.080036 11.220584 19 C 5.578525 5.239559 4.671425 5.041950 11.450321 20 C 4.687415 4.162813 3.462844 4.531851 11.493602 21 C 5.775343 4.322381 3.753823 2.410076 9.955271 22 C 7.085214 5.388965 5.041857 1.300434 8.874885 23 C 9.194635 7.251498 7.177756 2.308168 7.766557 24 C 9.301660 7.561666 7.250198 1.377874 6.863504 25 C 10.628405 8.974020 8.577669 2.459861 5.388406 26 C 11.808489 10.036395 9.746062 3.743071 4.831445 27 C 13.042412 11.338004 10.981150 4.881150 3.508997 28 C 13.212787 11.681961 11.180681 5.072637 2.595990 29 C 12.180100 10.794353 10.188593 4.225117 3.509229 30 C 10.852345 9.419871 8.847113 2.838784 4.832691 31 C 14.573931 13.090497 12.553254 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511148 34 H 5.897450 4.200935 4.476123 4.096007 11.191120 35 H 7.402239 6.849378 6.548338 5.492640 10.938669 36 H 6.015907 4.868409 4.027416 2.570608 9.722500 37 H 10.054408 8.028793 8.069413 3.351693 7.732170 38 H 11.851321 9.951108 9.796719 4.099399 5.634641 39 H 13.955146 12.179153 11.887659 5.847079 3.488646 40 H 12.498565 11.270184 10.563885 4.858559 3.489129 41 H 10.072756 8.790656 8.116343 2.463708 5.650720 42 H 3.932000 3.305297 2.070177 4.945702 12.132598 43 H 4.146392 2.796500 2.086430 5.127203 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630265 4.123136 2.682663 1.560882 0.000000 16 C 5.026577 5.057882 3.890902 2.586398 1.481530 17 C 5.719056 5.739038 4.980642 3.820039 2.454193 18 C 6.263785 5.854416 5.294663 4.365485 2.817868 19 C 5.707064 4.907974 4.480966 3.867359 2.423163 20 C 4.783799 3.852635 3.153200 2.665936 1.471834 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610820 6.175820 3.881169 2.616053 2.671885 23 C 8.507181 8.406348 6.082098 4.783935 4.869878 24 C 8.797548 8.378413 6.036684 4.829442 4.723298 25 C 10.196601 9.648357 7.316122 6.184785 5.964255 26 C 11.282989 10.873943 8.500940 7.331654 7.179925 27 C 12.574876 12.065493 9.705336 8.582918 8.358572 28 C 12.881701 12.164958 9.877309 8.846299 8.505879 29 C 11.953048 11.092749 8.887752 7.932496 7.518620 30 C 10.587879 9.788075 7.558118 6.561154 6.185768 31 C 14.280697 13.503668 11.239641 10.244330 9.867926 32 H 1.080353 3.137420 4.463948 4.874003 5.392693 33 H 3.152722 1.080371 2.872473 4.071817 4.445233 34 H 5.138998 5.499961 4.171090 2.766606 2.224232 35 H 7.326280 6.901951 6.326201 5.358626 3.800607 36 H 5.939906 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329192 7.023241 5.722630 5.843324 38 H 11.212593 10.991866 8.604137 7.386377 7.348645 39 H 13.428763 13.007790 10.623969 9.478306 9.295949 40 H 12.381855 11.370839 9.270609 8.414833 7.923550 41 H 9.910553 8.973155 6.840411 5.934959 5.484333 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901812 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637935 2.650373 22 C 3.088577 4.138880 4.660643 4.591144 3.875185 23 C 4.716146 5.576506 6.321732 6.624441 6.135230 24 C 4.820871 5.567770 6.005764 6.185738 5.770227 25 C 6.076411 6.648199 6.898213 7.102480 6.836212 26 C 7.140164 7.693574 8.057484 8.377676 8.136426 27 C 8.348482 8.798883 9.029568 9.349424 9.199772 28 C 8.633523 8.990508 8.995579 9.219223 9.149832 29 C 7.788506 8.125233 7.983504 8.086763 8.024934 30 C 6.478367 6.915404 6.869634 6.946811 6.785797 31 C 9.999545 10.284672 10.206430 10.434247 10.433358 32 H 5.545088 6.156686 6.827337 6.427630 5.617486 33 H 5.554088 6.156216 6.029390 4.912743 3.902631 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727277 37 H 5.538455 6.342153 7.176936 7.585796 7.140506 38 H 7.184611 7.807552 8.355267 8.744776 8.444581 39 H 9.206311 9.654308 9.957091 10.338405 10.192645 40 H 8.290711 8.543384 8.221606 8.237951 8.248080 41 H 5.939065 6.357009 6.162034 6.097133 5.930219 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670286 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297430 7.325430 9.051929 9.463198 10.891767 33 H 5.004942 6.456867 8.791493 8.601551 9.775743 34 H 2.958483 3.054352 4.257484 4.664572 6.008181 35 H 4.881894 5.286492 6.702431 6.299578 7.006740 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298218 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468918 3.733057 4.043137 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201736 7.348505 43 H 3.087604 4.117348 6.093128 6.141654 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615065 12.741052 11.366032 33 H 11.059420 12.181475 12.161582 11.015801 9.766554 34 H 6.925872 8.205613 8.662975 7.960939 6.634020 35 H 8.109388 8.965360 8.855003 7.866517 6.880069 36 H 6.272940 7.337081 7.316460 6.227046 4.935374 37 H 2.908879 4.244458 5.283875 5.315237 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615450 9.730310 9.748831 8.657894 7.388576 43 H 8.523348 9.739247 9.983624 9.070074 7.753096 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059085 5.528210 6.130945 0.000000 35 H 9.979553 7.856916 7.020260 4.186049 0.000000 36 H 8.635641 6.863090 4.858800 3.969499 5.130488 37 H 6.626130 9.746419 9.768502 4.951929 7.499817 38 H 4.586280 11.770458 11.275088 6.809411 8.467372 39 H 2.674206 14.048226 13.162660 8.982777 9.873039 40 H 2.674191 13.215152 11.196166 8.583270 8.042738 41 H 4.599868 10.737720 8.880575 6.245331 6.215896 42 H 11.057456 5.194265 2.568160 4.799963 6.248132 43 H 11.346102 4.809639 3.514663 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626218 2.241135 0.000000 39 H 8.338190 4.694478 2.459335 0.000000 40 H 6.546282 6.338295 4.959181 4.301982 0.000000 41 H 4.127212 4.792616 4.296596 4.958213 2.482307 42 H 2.485812 7.482479 8.849696 10.701010 8.920909 43 H 3.241992 6.968881 8.559728 10.612512 9.504653 41 42 43 41 H 0.000000 42 H 6.565811 0.000000 43 H 7.118245 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966215951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1166 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 -0.000000161 -0.000001045 2 9 0.000000217 0.000001445 -0.000000063 3 9 0.000000205 0.000001245 0.000001020 4 8 0.000000055 0.000000783 -0.000000846 5 1 0.000000113 0.000001287 -0.000000848 6 7 0.000000376 0.000002554 0.000000132 7 7 0.000000213 0.000001922 -0.000000492 8 7 0.000000241 0.000001577 -0.000000130 9 7 -0.000000147 -0.000000647 -0.000000010 10 7 -0.000000531 -0.000003690 0.000000614 11 6 0.000000307 0.000002461 -0.000000405 12 6 0.000000360 0.000002005 0.000000463 13 6 0.000000179 0.000000976 -0.000000018 14 6 0.000000158 0.000000769 -0.000000233 15 6 0.000000140 0.000000929 0.000000201 16 6 0.000000142 0.000001031 -0.000000113 17 6 0.000000154 0.000001344 0.000000218 18 6 0.000000252 0.000001195 0.000000836 19 6 0.000000314 0.000001174 0.000001115 20 6 0.000000239 0.000001199 0.000000792 21 6 0.000000042 0.000000235 0.000000086 22 6 -0.000000065 -0.000000244 -0.000000288 23 6 -0.000000188 -0.000000829 -0.000000969 24 6 -0.000000162 -0.000001072 -0.000000456 25 6 -0.000000238 -0.000001613 -0.000000194 26 6 -0.000000334 -0.000002040 -0.000000592 27 6 -0.000000423 -0.000002631 -0.000000388 28 6 -0.000000380 -0.000002725 0.000000182 29 6 -0.000000276 -0.000002252 0.000000591 30 6 -0.000000225 -0.000001792 0.000000390 31 6 -0.000000452 -0.000003214 0.000000580 32 1 0.000000336 0.000002830 -0.000000717 33 1 0.000000346 0.000001844 0.000000789 34 1 0.000000101 0.000000979 -0.000000580 35 1 0.000000233 0.000001129 0.000001080 36 1 0.000000045 0.000000065 0.000000437 37 1 -0.000000236 -0.000001021 -0.000001392 38 1 -0.000000354 -0.000001923 -0.000001054 39 1 -0.000000477 -0.000002873 -0.000000673 40 1 -0.000000290 -0.000002398 0.000001102 41 1 -0.000000173 -0.000001453 0.000000721 42 1 0.000000167 0.000000832 0.000000453 43 1 0.000000075 0.000000768 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000040 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 77 DE= 2.91D-11 DEPred=-3.41D-12 R=-8.53D+00 Trust test=-8.53D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00095 0.00227 0.00383 0.00764 Eigenvalues --- 0.01119 0.01477 0.01556 0.01716 0.01737 Eigenvalues --- 0.01814 0.01886 0.01988 0.02017 0.02083 Eigenvalues --- 0.02105 0.02146 0.02159 0.02185 0.02188 Eigenvalues --- 0.02206 0.02210 0.02225 0.02247 0.02349 Eigenvalues --- 0.02472 0.02512 0.02529 0.02565 0.02738 Eigenvalues --- 0.03281 0.03616 0.04323 0.05163 0.05745 Eigenvalues --- 0.05883 0.05966 0.06543 0.06719 0.07357 Eigenvalues --- 0.07508 0.08244 0.09109 0.09865 0.12183 Eigenvalues --- 0.12917 0.13907 0.15497 0.15867 0.15992 Eigenvalues --- 0.16001 0.16007 0.16010 0.16043 0.16095 Eigenvalues --- 0.16375 0.16849 0.18127 0.19779 0.21084 Eigenvalues --- 0.21462 0.22201 0.22496 0.22865 0.23296 Eigenvalues --- 0.23914 0.24194 0.24653 0.24675 0.24820 Eigenvalues --- 0.25083 0.25680 0.26001 0.27332 0.27546 Eigenvalues --- 0.28312 0.29422 0.30348 0.31596 0.32574 Eigenvalues --- 0.32760 0.33469 0.34242 0.34536 0.34936 Eigenvalues --- 0.35009 0.35216 0.35278 0.35362 0.35424 Eigenvalues --- 0.35455 0.35546 0.35583 0.35683 0.35911 Eigenvalues --- 0.36091 0.36157 0.36926 0.40137 0.41986 Eigenvalues --- 0.42525 0.42797 0.45717 0.45840 0.46518 Eigenvalues --- 0.46774 0.47246 0.48048 0.49330 0.49676 Eigenvalues --- 0.50976 0.51394 0.51923 0.52424 0.53610 Eigenvalues --- 0.54945 0.55835 0.56926 0.59001 0.62002 Eigenvalues --- 0.65105 0.67009 1.29728 Eigenvalue 1 is 6.05D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.50029 0.49491 0.47959 0.47421 -0.06921 D75 D92 D78 D83 D77 1 -0.06614 0.06300 -0.06141 0.06073 -0.05834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.12124380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45507 0.54493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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-0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000010 0.000004 NO Predicted change in Energy=-6.201654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646395 5.301142 7.296651 2 9 0 -1.111861 7.921364 3.842732 3 9 0 3.888638 9.620267 3.883422 4 8 0 3.115103 5.624582 4.903703 5 1 0 3.257141 5.387646 3.965591 6 7 0 5.256333 7.457119 0.950215 7 7 0 4.349504 6.053197 2.457961 8 7 0 4.951249 7.088518 3.082092 9 7 0 2.054190 7.542690 8.479312 10 7 0 -0.390766 9.413285 15.446677 11 6 0 4.555711 6.320189 1.180929 12 6 0 5.483428 7.914737 2.169778 13 6 0 4.939478 7.173662 4.534490 14 6 0 3.539713 6.927067 5.063235 15 6 0 2.419466 8.005460 4.927344 16 6 0 1.063559 7.509352 4.595191 17 6 0 0.117134 8.360161 4.154995 18 6 0 0.345647 9.791486 4.256698 19 6 0 1.633286 10.180011 4.202798 20 6 0 2.658812 9.344512 4.365250 21 6 0 3.075389 7.577889 6.296567 22 6 0 2.296050 6.917892 7.364746 23 6 0 1.008691 5.522726 8.872144 24 6 0 1.323620 6.765060 9.351149 25 6 0 0.953266 7.318338 10.667588 26 6 0 0.296631 6.535769 11.626959 27 6 0 -0.052272 7.069697 12.857066 28 6 0 0.257840 8.404620 13.144272 29 6 0 0.916866 9.196085 12.197429 30 6 0 1.260099 8.651433 10.969052 31 6 0 -0.101470 8.963294 14.419618 32 1 0 4.187687 5.672919 0.398138 33 1 0 6.011167 8.818587 2.437635 34 1 0 0.834447 6.458548 4.722442 35 1 0 -0.485762 10.427453 4.555567 36 1 0 3.702620 8.371887 6.689580 37 1 0 0.444537 4.734088 9.348001 38 1 0 0.057965 5.498525 11.418964 39 1 0 -0.559940 6.460622 13.596322 40 1 0 1.154758 10.228751 12.426679 41 1 0 1.769967 9.254971 10.227788 42 1 0 5.325958 8.148638 4.820302 43 1 0 5.584726 6.391762 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944126 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701074 5.052030 4.280259 0.977940 0.000000 6 N 7.612959 7.009713 3.892750 4.855217 4.167971 7 N 5.593327 5.935836 3.868892 2.772924 1.977160 8 N 5.646174 6.167132 2.860249 2.972004 2.558034 9 N 2.567007 5.627180 5.366911 4.194003 5.144413 10 N 9.353217 11.721662 12.331464 11.738812 12.701509 11 C 6.848696 6.462997 4.317287 4.051946 3.210960 12 C 6.916540 6.804165 2.896336 4.281135 3.816737 13 C 4.688311 6.136472 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677580 3.695095 2.419885 2.480535 2.911978 16 C 3.537482 2.338462 3.597728 2.802922 3.116060 17 C 4.643947 1.341820 3.985707 4.126957 4.327974 18 C 5.576420 2.406877 3.566712 5.044958 5.287282 19 C 5.777150 3.573089 2.345619 4.841383 5.065563 20 C 5.095777 4.064032 1.349323 3.786293 4.021755 21 C 2.868060 4.865424 3.264346 2.399387 3.203692 22 C 1.743722 5.002539 4.686021 2.898316 3.849624 23 C 1.714043 5.961979 7.069038 4.493982 5.398893 24 C 2.543266 6.132802 6.680386 4.928476 5.885576 25 C 3.989075 7.155910 7.742105 6.384726 7.345214 26 C 4.700823 8.031060 9.076289 7.346851 8.293333 27 C 6.077127 9.116265 10.127313 8.681971 9.635343 28 C 6.764195 9.414259 10.021170 9.154210 10.116626 29 C 6.302414 8.691468 8.839348 8.413461 9.367190 30 C 4.986000 7.546101 7.619318 7.027897 7.980535 31 C 8.197746 10.676002 11.285566 10.585177 11.547822 32 H 7.361105 6.708647 5.274295 4.631726 3.697839 33 H 7.418470 7.315520 2.690375 4.966925 4.657323 34 H 2.936903 2.588791 4.475322 2.435107 2.754832 35 H 6.191826 2.679668 4.498744 6.012903 6.305319 36 H 3.745140 5.611306 3.076943 3.328997 4.065004 37 H 2.444187 6.548976 8.099272 5.260864 6.108046 38 H 4.422163 8.039772 9.404637 7.197959 8.111707 39 H 6.774818 9.877799 11.140630 9.474521 10.415007 40 H 7.130233 9.173099 8.990639 9.035291 9.972277 41 H 4.923372 7.131086 6.698745 6.582933 7.508861 42 H 5.270647 6.515582 2.260381 3.356441 3.554379 43 H 4.715423 6.956766 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142411 0.000000 10 N 15.680043 14.229093 13.668381 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412542 12 C 1.322241 2.198673 1.340958 7.190849 14.595473 13 C 3.609401 2.432177 1.454939 4.901295 12.349220 14 C 4.488282 2.864762 2.437915 3.775627 11.377426 15 C 4.915897 3.692455 3.264301 3.600565 10.978878 16 C 5.555892 4.181575 4.192935 4.008598 11.112820 17 C 6.123517 5.110279 5.112423 4.808343 11.352054 18 C 6.363720 5.765512 5.467843 5.080027 11.220560 19 C 5.578522 5.239550 4.671423 5.041944 11.450305 20 C 4.687413 4.162805 3.462842 4.531847 11.493593 21 C 5.775343 4.322378 3.753822 2.410076 9.955271 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194635 7.251495 7.177755 2.308168 7.766557 24 C 9.301659 7.561663 7.250199 1.377874 6.863504 25 C 10.628405 8.974017 8.577670 2.459861 5.388406 26 C 11.808489 10.036393 9.746063 3.743071 4.831445 27 C 13.042411 11.338002 10.981152 4.881150 3.508998 28 C 13.212786 11.681958 11.180683 5.072637 2.595990 29 C 12.180099 10.794350 10.188594 4.225117 3.509229 30 C 10.852344 9.419868 8.847114 2.838784 4.832691 31 C 14.573930 13.090495 12.553256 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168212 33 H 2.153088 3.226285 2.128824 7.333993 14.511154 34 H 5.897451 4.200930 4.476122 4.095999 11.191105 35 H 7.402236 6.849369 6.548336 5.492630 10.938640 36 H 6.015907 4.868406 4.027416 2.570610 9.722504 37 H 10.054407 8.028790 8.069412 3.351693 7.732170 38 H 11.851322 9.951107 9.796720 4.099399 5.634641 39 H 13.955145 12.179152 11.887662 5.847079 3.488646 40 H 12.498563 11.270181 10.563886 4.858559 3.489129 41 H 10.072755 8.790653 8.116344 2.463707 5.650720 42 H 3.931999 3.305297 2.070177 4.945705 12.132605 43 H 4.146392 2.796503 2.086430 5.127209 12.455676 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622929 1.516484 0.000000 15 C 4.630260 4.123137 2.682663 1.560882 0.000000 16 C 5.026571 5.057885 3.890902 2.586398 1.481530 17 C 5.719048 5.739041 4.980642 3.820039 2.454194 18 C 6.263776 5.854418 5.294663 4.365485 2.817868 19 C 5.707055 4.907976 4.480966 3.867358 2.423163 20 C 4.783791 3.852637 3.153200 2.665936 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881170 2.616053 2.671885 23 C 8.507179 8.406349 6.082098 4.783935 4.869878 24 C 8.797546 8.378415 6.036686 4.829442 4.723295 25 C 10.196598 9.648359 7.316126 6.184785 5.964250 26 C 11.282986 10.873945 8.500944 7.331655 7.179921 27 C 12.574874 12.065496 9.705341 8.582919 8.358567 28 C 12.881697 12.164961 9.877314 8.846299 8.505873 29 C 11.953044 11.092751 8.887758 7.932496 7.518613 30 C 10.587876 9.788077 7.558123 6.561155 6.185762 31 C 14.280694 13.503670 11.239648 10.244331 9.867919 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138994 5.499964 4.171090 2.766606 2.224231 35 H 7.326271 6.901953 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758618 2.181523 2.210482 37 H 9.280007 9.329193 7.023240 5.722630 5.843324 38 H 11.212591 10.991868 8.604140 7.386378 7.348642 39 H 13.428760 13.007792 10.623974 9.478307 9.295944 40 H 12.381850 11.370842 9.270615 8.414834 7.923543 41 H 9.910549 8.973157 6.840416 5.934959 5.484326 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734910 4.063567 3.637935 2.650373 22 C 3.088575 4.138878 4.660642 4.591143 3.875185 23 C 4.716145 5.576505 6.321731 6.624441 6.135230 24 C 4.820864 5.567761 6.005757 6.185733 5.770224 25 C 6.076401 6.648186 6.898201 7.102472 6.836207 26 C 7.140154 7.693561 8.057472 8.377668 8.136421 27 C 8.348470 8.798866 9.029552 9.349413 9.199766 28 C 8.633509 8.990489 8.995559 9.219210 9.149824 29 C 7.788493 8.125214 7.983484 8.086749 8.024926 30 C 6.478355 6.915387 6.869617 6.946799 6.785791 31 C 9.999530 10.284651 10.206408 10.434232 10.433350 32 H 5.545080 6.156674 6.827324 6.427618 5.617476 33 H 5.554094 6.156224 6.029398 4.912750 3.902638 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382174 3.706149 2.727277 37 H 5.538455 6.342153 7.176937 7.585797 7.140506 38 H 7.184603 7.807541 8.355258 8.744770 8.444578 39 H 9.206300 9.654292 9.957075 10.338395 10.192639 40 H 8.290696 8.543363 8.221584 8.237936 8.248071 41 H 5.939053 6.356993 6.162017 6.097121 5.930212 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723363 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297426 7.325426 9.051925 9.463194 10.891762 33 H 5.004945 6.456869 8.791495 8.601554 9.775747 34 H 2.958482 3.054349 4.257481 4.664564 6.008170 35 H 4.881894 5.286490 6.702430 6.299570 7.006725 36 H 1.085501 2.132697 4.487601 3.914777 4.949087 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298218 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468918 3.733057 4.043138 2.677195 2.147317 42 H 2.751395 4.143583 6.477008 6.201739 7.348509 43 H 3.087605 4.117350 6.093128 6.141659 7.420866 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915169 13.234543 13.615059 12.741045 11.366025 33 H 11.059424 12.181480 12.161588 11.015806 9.766558 34 H 6.925862 8.205600 8.662961 7.960925 6.634007 35 H 8.109373 8.965340 8.854979 7.866492 6.880049 36 H 6.272943 7.337084 7.316463 6.227049 4.935376 37 H 2.908879 4.244458 5.283875 5.315237 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615455 9.730316 9.748837 8.657901 7.388582 43 H 8.523356 9.739256 9.983635 9.070084 7.753105 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059070 5.528204 6.130951 0.000000 35 H 9.979526 7.856903 7.020268 4.186049 0.000000 36 H 8.635644 6.863087 4.858802 3.969498 5.130488 37 H 6.626130 9.746416 9.768504 4.951927 7.499819 38 H 4.586280 11.770455 11.275091 6.809403 8.467360 39 H 2.674206 14.048221 13.162665 8.982765 9.873020 40 H 2.674191 13.215144 11.196171 8.583256 8.042710 41 H 4.599868 10.737713 8.880579 6.245319 6.215876 42 H 11.057463 5.194264 2.568160 4.799963 6.248133 43 H 11.346114 4.809642 3.514660 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626220 2.241135 0.000000 39 H 8.338193 4.694478 2.459335 0.000000 40 H 6.546285 6.338295 4.959182 4.301983 0.000000 41 H 4.127215 4.792616 4.296596 4.958213 2.482307 42 H 2.485813 7.482479 8.849700 10.701015 8.920916 43 H 3.241993 6.968881 8.559734 10.612521 9.504665 41 42 43 41 H 0.000000 42 H 6.565817 0.000000 43 H 7.118254 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970893200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000014 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3253 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2057 702. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000117 -0.000001067 2 9 0.000000175 0.000001433 -0.000000084 3 9 0.000000204 0.000001277 0.000001048 4 8 0.000000065 0.000000895 -0.000000757 5 1 0.000000149 0.000001261 -0.000000922 6 7 0.000000396 0.000002532 0.000000138 7 7 0.000000286 0.000001879 -0.000000522 8 7 0.000000239 0.000001604 -0.000000067 9 7 -0.000000062 -0.000000715 -0.000000038 10 7 -0.000000476 -0.000003717 0.000000648 11 6 0.000000395 0.000002482 -0.000000391 12 6 0.000000238 0.000002005 0.000000357 13 6 0.000000094 0.000000965 -0.000000011 14 6 0.000000134 0.000000700 -0.000000199 15 6 0.000000075 0.000000968 0.000000245 16 6 0.000000147 0.000001049 -0.000000110 17 6 0.000000276 0.000001294 0.000000225 18 6 0.000000179 0.000001182 0.000000826 19 6 0.000000307 0.000001252 0.000001109 20 6 0.000000293 0.000001070 0.000000796 21 6 0.000000002 0.000000232 0.000000059 22 6 -0.000000051 -0.000000223 -0.000000296 23 6 -0.000000207 -0.000000825 -0.000000998 24 6 -0.000000178 -0.000001049 -0.000000418 25 6 -0.000000258 -0.000001600 -0.000000198 26 6 -0.000000351 -0.000002019 -0.000000578 27 6 -0.000000384 -0.000002495 -0.000000354 28 6 -0.000000379 -0.000002718 0.000000247 29 6 -0.000000323 -0.000002336 0.000000683 30 6 -0.000000245 -0.000001782 0.000000401 31 6 -0.000000455 -0.000003249 0.000000413 32 1 0.000000390 0.000002808 -0.000000718 33 1 0.000000315 0.000001866 0.000000786 34 1 0.000000104 0.000001013 -0.000000591 35 1 0.000000239 0.000001138 0.000001077 36 1 0.000000034 0.000000051 0.000000439 37 1 -0.000000252 -0.000001033 -0.000001378 38 1 -0.000000360 -0.000001941 -0.000001072 39 1 -0.000000463 -0.000002873 -0.000000682 40 1 -0.000000275 -0.000002417 0.000001101 41 1 -0.000000165 -0.000001453 0.000000699 42 1 0.000000154 0.000000842 0.000000454 43 1 0.000000100 0.000000759 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 78 DE= -3.14D-11 DEPred=-6.20D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00115 0.00187 0.00341 0.00859 Eigenvalues --- 0.01081 0.01426 0.01556 0.01710 0.01785 Eigenvalues --- 0.01812 0.01885 0.01993 0.02022 0.02080 Eigenvalues --- 0.02102 0.02146 0.02156 0.02172 0.02185 Eigenvalues --- 0.02205 0.02206 0.02222 0.02248 0.02372 Eigenvalues --- 0.02441 0.02516 0.02537 0.02546 0.02708 Eigenvalues --- 0.03220 0.03658 0.04136 0.05175 0.05769 Eigenvalues --- 0.05839 0.05953 0.06707 0.06763 0.07418 Eigenvalues --- 0.07984 0.08326 0.09113 0.09908 0.12117 Eigenvalues --- 0.12890 0.13656 0.15696 0.15894 0.15958 Eigenvalues --- 0.15996 0.16003 0.16008 0.16041 0.16145 Eigenvalues --- 0.16475 0.16853 0.18066 0.19861 0.21104 Eigenvalues --- 0.21668 0.22013 0.22699 0.22788 0.23569 Eigenvalues --- 0.23818 0.24169 0.24440 0.24721 0.24783 Eigenvalues --- 0.25063 0.25977 0.26164 0.27426 0.28332 Eigenvalues --- 0.28839 0.29654 0.30439 0.31628 0.32763 Eigenvalues --- 0.33135 0.33962 0.34060 0.34550 0.34923 Eigenvalues --- 0.34995 0.35205 0.35267 0.35353 0.35426 Eigenvalues --- 0.35459 0.35554 0.35582 0.35684 0.35926 Eigenvalues --- 0.36158 0.36247 0.37063 0.39845 0.41971 Eigenvalues --- 0.42532 0.43363 0.44989 0.45799 0.46152 Eigenvalues --- 0.46694 0.47127 0.48043 0.48571 0.49755 Eigenvalues --- 0.51020 0.51380 0.52109 0.52311 0.53729 Eigenvalues --- 0.54884 0.55619 0.56925 0.58953 0.62155 Eigenvalues --- 0.65106 0.67516 1.29609 Eigenvalue 1 is 7.89D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50400 0.50076 0.48103 0.47779 0.06258 D83 D90 D4 D99 D76 1 0.06183 0.05936 -0.05012 -0.04854 -0.04529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.02883896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83393 0.16607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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0.06233 D54 3.06664 0.00000 0.00000 -0.00000 -0.00000 3.06664 D55 -2.48407 0.00000 0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 -0.00000 0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27039 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 -0.00000 -0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11291 -0.00000 -0.00000 -0.00005 -0.00005 -0.11295 D76 3.01545 -0.00000 -0.00000 -0.00004 -0.00005 3.01540 D77 1.20664 -0.00000 -0.00000 -0.00004 -0.00004 1.20660 D78 -1.94819 -0.00000 -0.00000 -0.00004 -0.00004 -1.94823 D79 -2.73019 -0.00000 -0.00000 -0.00004 -0.00004 -2.73023 D80 0.39817 -0.00000 -0.00000 -0.00004 -0.00004 0.39813 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 0.00000 0.00000 0.00000 -3.13236 D84 0.00324 0.00000 0.00000 0.00000 0.00001 0.00325 D85 -3.05921 0.00000 0.00000 0.00005 0.00005 -3.05916 D86 0.08370 -0.00000 0.00000 0.00005 0.00005 0.08375 D87 0.08863 -0.00000 0.00000 0.00005 0.00005 0.08868 D88 -3.05165 -0.00000 0.00000 0.00004 0.00005 -3.05160 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13540 D90 0.01190 -0.00000 -0.00000 0.00000 0.00000 0.01190 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00001 0.00001 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00001 -0.00001 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000050 0.000004 NO Predicted change in Energy=-2.443120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646304 5.301179 7.296621 2 9 0 -1.111858 7.921359 3.842637 3 9 0 3.888637 9.620275 3.883430 4 8 0 3.115085 5.624591 4.903707 5 1 0 3.257151 5.387644 3.965602 6 7 0 5.256373 7.457102 0.950244 7 7 0 4.349551 6.053174 2.457989 8 7 0 4.951263 7.088514 3.082120 9 7 0 2.054166 7.542700 8.479312 10 7 0 -0.390666 9.413242 15.446735 11 6 0 4.555772 6.320158 1.180958 12 6 0 5.483437 7.914736 2.169807 13 6 0 4.939465 7.173670 4.534517 14 6 0 3.539692 6.927076 5.063239 15 6 0 2.419445 8.005469 4.927324 16 6 0 1.063547 7.509356 4.595146 17 6 0 0.117130 8.360161 4.154924 18 6 0 0.345638 9.791487 4.256622 19 6 0 1.633277 10.180016 4.202750 20 6 0 2.658800 9.344519 4.365230 21 6 0 3.075348 7.577905 6.296560 22 6 0 2.296001 6.917911 7.364735 23 6 0 1.008616 5.522758 8.872122 24 6 0 1.323584 6.765076 9.351143 25 6 0 0.953258 7.318342 10.667595 26 6 0 0.296663 6.535757 11.626981 27 6 0 -0.052213 7.069675 12.857101 28 6 0 0.257888 8.404600 13.144305 29 6 0 0.916876 9.196079 12.197448 30 6 0 1.260081 8.651438 10.969058 31 6 0 -0.101393 8.963261 14.419665 32 1 0 4.187776 5.672872 0.398167 33 1 0 6.011150 8.818602 2.437663 34 1 0 0.834433 6.458552 4.722397 35 1 0 -0.485780 10.427454 4.555465 36 1 0 3.702572 8.371907 6.689577 37 1 0 0.444443 4.734129 9.347971 38 1 0 0.058011 5.498510 11.418988 39 1 0 -0.559850 6.460587 13.596369 40 1 0 1.154760 10.228747 12.426696 41 1 0 1.769921 9.254987 10.227783 42 1 0 5.325938 8.148649 4.820328 43 1 0 5.584709 6.391775 4.943970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138366 0.000000 3 F 5.944117 5.281376 0.000000 4 O 2.826296 4.926263 4.195813 0.000000 5 H 3.701080 5.052036 4.280268 0.977940 0.000000 6 N 7.612956 7.009696 3.892763 4.855212 4.167964 7 N 5.593335 5.935853 3.868920 2.772927 1.977161 8 N 5.646179 6.167127 2.860260 2.972003 2.558029 9 N 2.567007 5.627241 5.366911 4.194001 5.144416 10 N 9.353217 11.721814 12.331477 11.738808 12.701513 11 C 6.848698 6.463004 4.317314 4.051945 3.210957 12 C 6.916538 6.804140 2.896335 4.281130 3.816730 13 C 4.688321 6.136469 2.741174 2.421634 2.518677 14 C 3.349097 4.910742 2.960918 1.379206 1.911671 15 C 3.677567 3.695094 2.419884 2.480535 2.911986 16 C 3.537459 2.338461 3.597729 2.802920 3.116069 17 C 4.643921 1.341820 3.985707 4.126954 4.327982 18 C 5.576396 2.406877 3.566711 5.044956 5.287290 19 C 5.777132 3.573091 2.345618 4.841384 5.065574 20 C 5.095763 4.064031 1.349323 3.786294 4.021764 21 C 2.868060 4.865428 3.264339 2.399386 3.203694 22 C 1.743722 5.002557 4.686016 2.898315 3.849627 23 C 1.714043 5.961998 7.069032 4.493984 5.398898 24 C 2.543266 6.132863 6.680385 4.928475 5.885579 25 C 3.989075 7.156003 7.742108 6.384723 7.345217 26 C 4.700822 8.031179 9.076294 7.346845 8.293333 27 C 6.077127 9.116401 10.127321 8.681965 9.635344 28 C 6.764195 9.414391 10.021179 9.154206 10.116630 29 C 6.302413 8.691578 8.839356 8.413460 9.367195 30 C 4.986000 7.546190 7.619322 7.027896 7.980541 31 C 8.197746 10.676147 11.285577 10.585174 11.547826 32 H 7.361108 6.708666 5.274328 4.631727 3.697839 33 H 7.418465 7.315479 2.690350 4.966918 4.657315 34 H 2.936882 2.588790 4.475323 2.435105 2.754840 35 H 6.191802 2.679666 4.498743 6.012903 6.305328 36 H 3.745145 5.611310 3.076931 3.328997 4.065005 37 H 2.444188 6.548985 8.099266 5.260868 6.108052 38 H 4.422162 8.039893 9.404641 7.197949 8.111704 39 H 6.774818 9.877947 11.140639 9.474513 10.415007 40 H 7.130232 9.173204 8.990646 9.035292 9.972284 41 H 4.923371 7.131150 6.698747 6.582935 7.508868 42 H 5.270656 6.515578 2.260375 3.356441 3.554375 43 H 4.715443 6.956765 3.797976 2.586356 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613911 6.142405 0.000000 10 N 15.680044 14.229098 13.668367 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811442 15.412554 12 C 1.322241 2.198673 1.340958 7.190840 14.595460 13 C 3.609401 2.432176 1.454939 4.901280 12.349190 14 C 4.488279 2.864770 2.437915 3.775624 11.377422 15 C 4.915895 3.692476 3.264304 3.600584 10.978915 16 C 5.555883 4.181594 4.192934 4.008638 11.112898 17 C 6.123504 5.110300 5.112419 4.808397 11.352173 18 C 6.363710 5.765535 5.467843 5.080081 11.220688 19 C 5.578520 5.239577 4.671427 5.041981 11.450393 20 C 4.687414 4.162831 3.462848 4.531866 11.493639 21 C 5.775340 4.322386 3.753822 2.410075 9.955271 22 C 7.085211 5.388969 5.041856 1.300434 8.874885 23 C 9.194633 7.251502 7.177755 2.308168 7.766557 24 C 9.301657 7.561670 7.250194 1.377874 6.863504 25 C 10.628403 8.974022 8.577662 2.459861 5.388406 26 C 11.808484 10.036394 9.746050 3.743069 4.831445 27 C 13.042408 11.338004 10.981137 4.881149 3.508998 28 C 13.212787 11.681963 11.180672 5.072637 2.595990 29 C 12.180102 10.794358 10.188587 4.225118 3.509230 30 C 10.852346 9.419878 8.847109 2.838786 4.832691 31 C 14.573931 13.090500 12.553244 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564663 16.168238 33 H 2.153087 3.226285 2.128824 7.333974 14.511127 34 H 5.897439 4.200944 4.476120 4.096039 11.191179 35 H 7.402225 6.849391 6.548336 5.492696 10.938804 36 H 6.015905 4.868413 4.027415 2.570599 9.722489 37 H 10.054405 8.028798 8.069414 3.351693 7.732168 38 H 11.851314 9.951104 9.796703 4.099395 5.634642 39 H 13.955141 12.179151 11.887644 5.847077 3.488646 40 H 12.498568 11.270192 10.563882 4.858562 3.489129 41 H 10.072759 8.790665 8.116344 2.463711 5.650721 42 H 3.932000 3.305298 2.070177 4.945688 12.132571 43 H 4.146393 2.796493 2.086429 5.127183 12.455619 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622923 1.516483 0.000000 15 C 4.630272 4.123127 2.682664 1.560883 0.000000 16 C 5.026581 5.057869 3.890900 2.586398 1.481530 17 C 5.719059 5.739019 4.980639 3.820039 2.454193 18 C 6.263790 5.854398 5.294662 4.365486 2.817868 19 C 5.707076 4.907962 4.480968 3.867361 2.423164 20 C 4.783811 3.852627 3.153201 2.665937 1.471834 21 C 5.472017 4.789827 2.596755 1.469787 1.577284 22 C 6.610822 6.175815 3.881166 2.616053 2.671889 23 C 8.507183 8.406344 6.082097 4.783935 4.869879 24 C 8.797552 8.378406 6.036674 4.829440 4.723310 25 C 10.196605 9.648348 7.316107 6.184782 5.964274 26 C 11.282991 10.873930 8.500917 7.331648 7.179949 27 C 12.574880 12.065480 9.705312 8.582913 8.358598 28 C 12.881708 12.164948 9.877288 8.846296 8.505905 29 C 11.953056 11.092742 8.887738 7.932495 7.518642 30 C 10.587887 9.788069 7.558107 6.561154 6.185786 31 C 14.280705 13.503657 11.239619 10.244328 9.867955 32 H 1.080353 3.137420 4.463947 4.874007 5.392705 33 H 3.152722 1.080371 2.872474 4.071809 4.445215 34 H 5.138999 5.499948 4.171089 2.766607 2.224232 35 H 7.326284 6.901932 6.326203 5.358629 3.800609 36 H 5.939908 4.879427 2.758616 2.181523 2.210481 37 H 9.280012 9.329189 7.023242 5.722631 5.843323 38 H 11.212592 10.991849 8.604109 7.386369 7.348668 39 H 13.428765 13.007774 10.623941 9.478299 9.295978 40 H 12.381865 11.370835 9.270598 8.414834 7.923572 41 H 9.910562 8.973152 6.840408 5.934962 5.484345 42 H 4.145063 2.665480 1.087030 2.177595 2.911983 43 H 3.901808 3.166331 1.093322 2.117279 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442441 2.733729 2.358452 1.332724 0.000000 21 C 2.635688 3.734913 4.063571 3.637938 2.650372 22 C 3.088587 4.138894 4.660656 4.591152 3.875187 23 C 4.716154 5.576518 6.321743 6.624447 6.135230 24 C 4.820900 5.567811 6.005804 6.185764 5.770239 25 C 6.076453 6.648261 6.898277 7.102523 6.836232 26 C 7.140217 7.693654 8.057565 8.377730 8.136453 27 C 8.348541 8.798972 9.029661 9.349486 9.199803 28 C 8.633578 8.990593 8.995669 9.219285 9.149863 29 C 7.788552 8.125303 7.983579 8.086814 8.024960 30 C 6.478405 6.915461 6.869695 6.946852 6.785818 31 C 9.999604 10.284765 10.206529 10.434315 10.433393 32 H 5.545099 6.156696 6.827349 6.427649 5.617504 33 H 5.554065 6.156186 6.029357 4.912714 3.902609 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304132 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390900 4.382178 3.706151 2.727274 37 H 5.538458 6.342158 7.176940 7.585797 7.140503 38 H 7.184666 7.807635 8.355350 8.744830 8.444607 39 H 9.206375 9.654406 9.957192 10.338473 10.192679 40 H 8.290753 8.543448 8.221678 8.238000 8.248105 41 H 5.939090 6.357047 6.162075 6.097161 5.930232 42 H 4.315945 5.255395 5.274473 4.259531 2.958182 43 H 4.670287 5.864432 6.283181 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865859 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723361 3.020314 2.507308 1.401420 27 C 7.285646 5.975218 4.404358 3.778537 2.422136 28 C 7.450713 6.306155 5.207702 4.267532 2.792417 29 C 6.488295 5.517894 4.955754 3.765188 2.422328 30 C 5.126393 4.131512 3.774787 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230376 32 H 6.297435 7.325435 9.051934 9.463207 10.891778 33 H 5.004932 6.456857 8.791484 8.601538 9.775727 34 H 2.958485 3.054364 4.257495 4.664602 6.008222 35 H 4.881903 5.286510 6.702447 6.299630 7.006821 36 H 1.085501 2.132694 4.487600 3.914770 4.949076 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298212 4.843580 2.718596 2.735297 2.162833 39 H 8.231056 6.870102 5.065385 4.654244 3.406311 40 H 6.949403 6.155284 5.899381 4.635143 3.406685 41 H 4.468922 3.733059 4.043135 2.677195 2.147317 42 H 2.751393 4.143578 6.477006 6.201725 7.348487 43 H 3.087604 4.117344 6.093127 6.141637 7.420832 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790592 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915183 13.234561 13.615080 12.741068 11.366046 33 H 11.059399 12.181453 12.161563 11.015786 9.766540 34 H 6.925925 8.205670 8.663027 7.960982 6.634056 35 H 8.109492 8.965479 8.855120 7.866615 6.880148 36 H 6.272927 7.337068 7.316450 6.227039 4.935368 37 H 2.908881 4.244459 5.283873 5.315234 4.317233 38 H 1.084481 2.132810 3.385562 3.875005 3.404169 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147263 1.083373 42 H 8.615425 9.730283 9.748807 8.657877 7.388563 43 H 8.523309 9.739203 9.983586 9.070046 7.753075 31 32 33 34 35 31 C 0.000000 32 H 15.027509 0.000000 33 H 13.451858 4.168915 0.000000 34 H 10.059142 5.528216 6.130925 0.000000 35 H 9.979682 7.856927 7.020227 4.186050 0.000000 36 H 8.635630 6.863094 4.858790 3.969502 5.130497 37 H 6.626128 9.746424 9.768496 4.951935 7.499825 38 H 4.586281 11.770465 11.275064 6.809467 8.467476 39 H 2.674206 14.048238 13.162636 8.982839 9.873169 40 H 2.674191 13.215170 11.196153 8.583310 8.042832 41 H 4.599869 10.737734 8.880565 6.245355 6.215951 42 H 11.057431 5.194265 2.568160 4.799961 6.248133 43 H 11.346061 4.809633 3.514672 4.755910 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626203 2.241142 0.000000 39 H 8.338175 4.694480 2.459336 0.000000 40 H 6.546277 6.338290 4.959181 4.301982 0.000000 41 H 4.127211 4.792611 4.296595 4.958213 2.482308 42 H 2.485810 7.482479 8.849667 10.700979 8.920895 43 H 3.241991 6.968885 8.559683 10.612462 9.504630 41 42 43 41 H 0.000000 42 H 6.565806 0.000000 43 H 7.118235 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277731 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3952892555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000085 0.000051 -0.000035 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2451 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3321 2643. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000176 -0.000000937 2 9 0.000000240 0.000001477 -0.000000083 3 9 0.000000190 0.000001156 0.000001050 4 8 0.000000069 0.000000380 -0.000001111 5 1 0.000000016 0.000001379 -0.000000583 6 7 0.000000396 0.000002531 0.000000104 7 7 0.000000192 0.000001934 -0.000000548 8 7 0.000000247 0.000001584 -0.000000213 9 7 -0.000000112 -0.000000475 -0.000000072 10 7 -0.000000595 -0.000003578 0.000000825 11 6 0.000000311 0.000002380 -0.000000535 12 6 0.000000328 0.000002213 0.000000475 13 6 0.000000404 0.000000949 0.000000056 14 6 0.000000031 0.000001365 -0.000000087 15 6 0.000000104 0.000000691 0.000000180 16 6 0.000000324 0.000001133 -0.000000089 17 6 0.000000012 0.000001178 0.000000137 18 6 0.000000135 0.000001502 0.000000897 19 6 0.000000329 0.000000893 0.000001054 20 6 0.000000370 0.000001273 0.000000832 21 6 0.000000216 0.000000218 0.000000074 22 6 -0.000000109 -0.000000118 -0.000000458 23 6 -0.000000283 -0.000001021 -0.000000926 24 6 -0.000000186 -0.000001194 -0.000000416 25 6 -0.000000233 -0.000001689 -0.000000255 26 6 -0.000000462 -0.000002233 -0.000000424 27 6 -0.000000496 -0.000002822 -0.000000367 28 6 -0.000000395 -0.000002537 0.000000333 29 6 -0.000000213 -0.000002164 0.000000535 30 6 -0.000000158 -0.000001477 0.000000521 31 6 -0.000000301 -0.000003484 0.000000047 32 1 0.000000323 0.000002812 -0.000000630 33 1 0.000000367 0.000001768 0.000000832 34 1 0.000000123 0.000001032 -0.000000561 35 1 0.000000231 0.000001070 0.000001131 36 1 0.000000047 -0.000000042 0.000000367 37 1 -0.000000235 -0.000000975 -0.000001388 38 1 -0.000000375 -0.000001850 -0.000001020 39 1 -0.000000472 -0.000002892 -0.000000733 40 1 -0.000000271 -0.000002413 0.000001056 41 1 -0.000000206 -0.000001460 0.000000796 42 1 0.000000201 0.000000801 0.000000434 43 1 -0.000000069 0.000000882 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 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 0.000000381 RMS 0.000000085 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 DE= 4.14D-11 DEPred=-2.44D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00122 0.00235 0.00416 0.00800 Eigenvalues --- 0.01078 0.01490 0.01564 0.01730 0.01762 Eigenvalues --- 0.01814 0.01895 0.02001 0.02017 0.02084 Eigenvalues --- 0.02106 0.02146 0.02160 0.02179 0.02186 Eigenvalues --- 0.02205 0.02217 0.02238 0.02253 0.02370 Eigenvalues --- 0.02477 0.02515 0.02538 0.02561 0.02746 Eigenvalues --- 0.03199 0.03660 0.04253 0.05154 0.05741 Eigenvalues --- 0.05867 0.05964 0.06673 0.06735 0.07411 Eigenvalues --- 0.07837 0.08273 0.09154 0.10035 0.12371 Eigenvalues --- 0.12909 0.14395 0.15511 0.15907 0.15993 Eigenvalues --- 0.15998 0.16005 0.16032 0.16048 0.16150 Eigenvalues --- 0.16464 0.16933 0.18054 0.19803 0.21086 Eigenvalues --- 0.21897 0.22233 0.22621 0.22855 0.23666 Eigenvalues --- 0.23931 0.24164 0.24671 0.24813 0.24857 Eigenvalues --- 0.25085 0.25900 0.26836 0.27324 0.27786 Eigenvalues --- 0.28536 0.29455 0.30492 0.31549 0.32308 Eigenvalues --- 0.32753 0.33494 0.34240 0.34546 0.34921 Eigenvalues --- 0.34995 0.35223 0.35286 0.35361 0.35424 Eigenvalues --- 0.35457 0.35560 0.35594 0.35682 0.35915 Eigenvalues --- 0.36076 0.36164 0.37003 0.40124 0.41928 Eigenvalues --- 0.42522 0.42861 0.45786 0.46028 0.46351 Eigenvalues --- 0.46745 0.47572 0.48082 0.49027 0.49504 Eigenvalues --- 0.50776 0.51357 0.51970 0.52298 0.53804 Eigenvalues --- 0.55047 0.55668 0.56910 0.59042 0.61785 Eigenvalues --- 0.65107 0.67255 1.29562 Eigenvalue 1 is 6.47D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50526 0.50178 0.48212 0.47864 0.06250 D83 D90 D4 D99 D84 1 0.06247 0.05904 -0.05051 -0.04844 0.04026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.25235284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03664 0.96336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 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-0.00001 0.01189 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00001 -0.00000 -0.00001 -3.13101 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13651 D94 -0.00397 -0.00000 -0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00001 0.00000 0.00001 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.358314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646345 5.301167 7.296635 2 9 0 -1.111862 7.921337 3.842662 3 9 0 3.888625 9.620278 3.883425 4 8 0 3.115099 5.624592 4.903709 5 1 0 3.257162 5.387645 3.965604 6 7 0 5.256352 7.457110 0.950233 7 7 0 4.349554 6.053175 2.457985 8 7 0 4.951260 7.088522 3.082111 9 7 0 2.054171 7.542701 8.479312 10 7 0 -0.390689 9.413253 15.446722 11 6 0 4.555765 6.320159 1.180952 12 6 0 5.483419 7.914749 2.169793 13 6 0 4.939469 7.173680 4.534508 14 6 0 3.539700 6.927080 5.063239 15 6 0 2.419447 8.005466 4.927330 16 6 0 1.063549 7.509346 4.595160 17 6 0 0.117125 8.360145 4.154942 18 6 0 0.345626 9.791473 4.256637 19 6 0 1.633263 10.180007 4.202755 20 6 0 2.658792 9.344517 4.365232 21 6 0 3.075359 7.577906 6.296561 22 6 0 2.296018 6.917909 7.364739 23 6 0 1.008651 5.522746 8.872132 24 6 0 1.323598 6.765072 9.351146 25 6 0 0.953261 7.318342 10.667593 26 6 0 0.296607 6.535777 11.626955 27 6 0 -0.052275 7.069697 12.857072 28 6 0 0.257877 8.404606 13.144298 29 6 0 0.916921 9.196066 12.197464 30 6 0 1.260133 8.651423 10.969077 31 6 0 -0.101411 8.963270 14.419654 32 1 0 4.187770 5.672868 0.398165 33 1 0 6.011126 8.818619 2.437645 34 1 0 0.834442 6.458542 4.722415 35 1 0 -0.485792 10.427436 4.555486 36 1 0 3.702582 8.371911 6.689576 37 1 0 0.444492 4.734110 9.347987 38 1 0 0.057909 5.498544 11.418945 39 1 0 -0.559959 6.460625 13.596321 40 1 0 1.154845 10.228722 12.426728 41 1 0 1.770016 9.254958 10.227820 42 1 0 5.325939 8.148662 4.820316 43 1 0 5.584719 6.391789 4.943959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944119 5.281376 0.000000 4 O 2.826293 4.926263 4.195811 0.000000 5 H 3.701078 5.052037 4.280266 0.977940 0.000000 6 N 7.612954 7.009694 3.892761 4.855210 4.167962 7 N 5.593334 5.935860 3.868922 2.772928 1.977161 8 N 5.646176 6.167128 2.860260 2.972002 2.558028 9 N 2.567006 5.627224 5.366911 4.194001 5.144416 10 N 9.353217 11.721779 12.331473 11.738808 12.701512 11 C 6.848696 6.463007 4.317316 4.051944 3.210956 12 C 6.916535 6.804137 2.896331 4.281128 3.816728 13 C 4.688317 6.136469 2.741172 2.421634 2.518677 14 C 3.349096 4.910742 2.960917 1.379206 1.911671 15 C 3.677571 3.695095 2.419884 2.480535 2.911987 16 C 3.537467 2.338462 3.597729 2.802920 3.116071 17 C 4.643931 1.341820 3.985708 4.126955 4.327983 18 C 5.576407 2.406877 3.566712 5.044956 5.287290 19 C 5.777140 3.573090 2.345619 4.841382 5.065572 20 C 5.095768 4.064032 1.349323 3.786293 4.021763 21 C 2.868060 4.865428 3.264340 2.399386 3.203695 22 C 1.743722 5.002554 4.686016 2.898315 3.849626 23 C 1.714043 5.961995 7.069033 4.493983 5.398896 24 C 2.543266 6.132846 6.680385 4.928475 5.885579 25 C 3.989075 7.155978 7.742107 6.384723 7.345217 26 C 4.700822 8.031113 9.076288 7.346849 8.293335 27 C 6.077127 9.116337 10.127315 8.681968 9.635345 28 C 6.764195 9.414359 10.021176 9.154207 10.116629 29 C 6.302414 8.691583 8.839357 8.413458 9.367194 30 C 4.986001 7.546202 7.619325 7.027894 7.980539 31 C 8.197747 10.676113 11.285573 10.585174 11.547825 32 H 7.361107 6.708672 5.274331 4.631726 3.697838 33 H 7.418461 7.315473 2.690343 4.966916 4.657313 34 H 2.936888 2.588790 4.475323 2.435106 2.754843 35 H 6.191813 2.679667 4.498744 6.012903 6.305328 36 H 3.745143 5.611310 3.076933 3.328996 4.065004 37 H 2.444187 6.548988 8.099267 5.260865 6.108049 38 H 4.422163 8.039797 9.404634 7.197957 8.111708 39 H 6.774818 9.877861 11.140631 9.474518 10.415009 40 H 7.130233 9.173231 8.990651 9.035288 9.972281 41 H 4.923373 7.131199 6.698755 6.582930 7.508865 42 H 5.270654 6.515579 2.260375 3.356441 3.554375 43 H 4.715435 6.956764 3.797975 2.586355 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613913 6.142408 0.000000 10 N 15.680044 14.229101 13.668372 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811442 15.412554 12 C 1.322241 2.198673 1.340958 7.190841 14.595462 13 C 3.609401 2.432176 1.454939 4.901286 12.349198 14 C 4.488279 2.864772 2.437915 3.775625 11.377422 15 C 4.915895 3.692481 3.264306 3.600577 10.978904 16 C 5.555882 4.181601 4.192935 4.008626 11.112878 17 C 6.123503 5.110306 5.112421 4.808382 11.352146 18 C 6.363709 5.765541 5.467844 5.080068 11.220660 19 C 5.578517 5.239581 4.671427 5.041972 11.450374 20 C 4.687413 4.162835 3.462849 4.531861 11.493628 21 C 5.775340 4.322389 3.753823 2.410075 9.955271 22 C 7.085211 5.388971 5.041857 1.300434 8.874885 23 C 9.194631 7.251502 7.177755 2.308168 7.766558 24 C 9.301656 7.561671 7.250196 1.377874 6.863504 25 C 10.628403 8.974025 8.577666 2.459861 5.388406 26 C 11.808486 10.036399 9.746060 3.743072 4.831445 27 C 13.042409 11.338008 10.981146 4.881151 3.508997 28 C 13.212786 11.681966 11.180676 5.072637 2.595990 29 C 12.180100 10.794359 10.188586 4.225116 3.509229 30 C 10.852345 9.419878 8.847107 2.838783 4.832691 31 C 14.573930 13.090502 12.553248 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564663 16.168235 33 H 2.153087 3.226285 2.128824 7.333976 14.511131 34 H 5.897440 4.200950 4.476122 4.096024 11.191158 35 H 7.402223 6.849398 6.548337 5.492680 10.938768 36 H 6.015906 4.868415 4.027416 2.570603 9.722493 37 H 10.054402 8.028796 8.069412 3.351693 7.732172 38 H 11.851317 9.951112 9.796719 4.099400 5.634641 39 H 13.955143 12.179156 11.887657 5.847080 3.488646 40 H 12.498566 11.270191 10.563877 4.858559 3.489129 41 H 10.072757 8.790663 8.116336 2.463706 5.650720 42 H 3.932001 3.305298 2.070177 4.945696 12.132581 43 H 4.146395 2.796490 2.086429 5.127190 12.455632 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537113 0.000000 14 C 4.058680 3.622922 1.516484 0.000000 15 C 4.630276 4.123126 2.682665 1.560883 0.000000 16 C 5.026585 5.057867 3.890901 2.586398 1.481530 17 C 5.719063 5.739016 4.980640 3.820039 2.454193 18 C 6.263795 5.854394 5.294662 4.365486 2.817868 19 C 5.707078 4.907956 4.480967 3.867360 2.423163 20 C 4.783815 3.852624 3.153201 2.665936 1.471834 21 C 5.472018 4.789826 2.596756 1.469787 1.577284 22 C 6.610823 6.175814 3.881168 2.616053 2.671887 23 C 8.507182 8.406342 6.082097 4.783935 4.869878 24 C 8.797551 8.378407 6.036679 4.829441 4.723305 25 C 10.196605 9.648349 7.316114 6.184783 5.964266 26 C 11.282991 10.873937 8.500936 7.331654 7.179932 27 C 12.574880 12.065486 9.705329 8.582917 8.358582 28 C 12.881708 12.164950 9.877296 8.846297 8.505896 29 C 11.953056 11.092739 8.887735 7.932493 7.518641 30 C 10.587887 9.788066 7.558103 6.561152 6.185788 31 C 14.280705 13.503659 11.239627 10.244328 9.867944 32 H 1.080353 3.137420 4.463947 4.874008 5.392709 33 H 3.152722 1.080370 2.872474 4.071807 4.445212 34 H 5.139003 5.499947 4.171089 2.766606 2.224232 35 H 7.326288 6.901929 6.326202 5.358629 3.800608 36 H 5.939911 4.879428 2.758616 2.181522 2.210481 37 H 9.280009 9.329186 7.023240 5.722630 5.843323 38 H 11.212593 10.991861 8.604138 7.386378 7.348645 39 H 13.428765 13.007784 10.623964 9.478305 9.295956 40 H 12.381866 11.370829 9.270588 8.414830 7.923576 41 H 9.910563 8.973145 6.840392 5.934956 5.484359 42 H 4.145064 2.665480 1.087029 2.177596 2.911985 43 H 3.901807 3.166334 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734914 4.063571 3.637938 2.650372 22 C 3.088583 4.138891 4.660655 4.591152 3.875187 23 C 4.716151 5.576517 6.321743 6.624447 6.135230 24 C 4.820889 5.567798 6.005793 6.185757 5.770235 25 C 6.076437 6.648241 6.898258 7.102511 6.836225 26 C 7.140180 7.693602 8.057515 8.377697 8.136434 27 C 8.348505 8.798922 9.029611 9.349453 9.199785 28 C 8.633559 8.990568 8.995644 9.219269 9.149853 29 C 7.788552 8.125306 7.983585 8.086820 8.024962 30 C 6.478410 6.915471 6.869708 6.946863 6.785823 31 C 9.999585 10.284738 10.206502 10.434297 10.433382 32 H 5.545104 6.156702 6.827355 6.427652 5.617508 33 H 5.554061 6.156180 6.029350 4.912706 3.902602 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390901 4.382180 3.706153 2.727276 37 H 5.538459 6.342162 7.176945 7.585801 7.140506 38 H 7.184613 7.807561 8.355278 8.744783 8.444582 39 H 9.206328 9.654339 9.957125 10.338428 10.192654 40 H 8.290765 8.543471 8.221704 8.238021 8.248115 41 H 5.939117 6.357090 6.162123 6.097198 5.930251 42 H 4.315946 5.255396 5.274475 4.259531 2.958183 43 H 4.670286 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100868 4.723363 3.020313 2.507309 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306155 5.207703 4.267533 2.792417 29 C 6.488293 5.517893 4.955757 3.765188 2.422328 30 C 5.126391 4.131511 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297437 7.325436 9.051931 9.463205 10.891776 33 H 5.004931 6.456856 8.791483 8.601539 9.775729 34 H 2.958483 3.054357 4.257489 4.664588 6.008204 35 H 4.881902 5.286508 6.702446 6.299616 7.006797 36 H 1.085501 2.132695 4.487601 3.914773 4.949080 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298219 4.843585 2.718593 2.735298 2.162834 39 H 8.231059 6.870104 5.065383 4.654244 3.406311 40 H 6.949399 6.155282 5.899384 4.635143 3.406685 41 H 4.468917 3.733056 4.043139 2.677195 2.147317 42 H 2.751395 4.143581 6.477008 6.201731 7.348496 43 H 3.087603 4.117345 6.093126 6.141643 7.420841 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915179 13.234556 13.615078 12.741069 11.366047 33 H 11.059409 12.181463 12.161567 11.015782 9.766536 34 H 6.925886 8.205633 8.663007 7.960979 6.634057 35 H 8.109429 8.965416 8.855087 7.866620 6.880162 36 H 6.272939 7.337079 7.316454 6.227035 4.935364 37 H 2.908878 4.244458 5.283876 5.315239 4.317238 38 H 1.084481 2.132809 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615447 9.730304 9.748817 8.657876 7.388559 43 H 8.523338 9.739231 9.983598 9.070041 7.753066 31 32 33 34 35 31 C 0.000000 32 H 15.027507 0.000000 33 H 13.451861 4.168915 0.000000 34 H 10.059121 5.528222 6.130922 0.000000 35 H 9.979646 7.856935 7.020220 4.186049 0.000000 36 H 8.635634 6.863096 4.858790 3.969500 5.130497 37 H 6.626131 9.746420 9.768493 4.951933 7.499831 38 H 4.586280 11.770460 11.275081 6.809413 8.467388 39 H 2.674206 14.048231 13.162650 8.982792 9.873084 40 H 2.674191 13.215172 11.196144 8.583318 8.042862 41 H 4.599868 10.737738 8.880554 6.245376 6.216008 42 H 11.057441 5.194266 2.568160 4.799962 6.248134 43 H 11.346073 4.809632 3.514676 4.755909 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626221 2.241132 0.000000 39 H 8.338189 4.694477 2.459335 0.000000 40 H 6.546269 6.338297 4.959181 4.301982 0.000000 41 H 4.127197 4.792618 4.296595 4.958213 2.482307 42 H 2.485812 7.482479 8.849699 10.701006 8.920885 43 H 3.241990 6.968880 8.559728 10.612500 9.504613 41 42 43 41 H 0.000000 42 H 6.565789 0.000000 43 H 7.118208 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277736 0.0637777 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3955357678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000057 -0.000039 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000070 -0.000000163 -0.000001019 2 9 0.000000178 0.000001442 -0.000000074 3 9 0.000000224 0.000001255 0.000000989 4 8 0.000000120 0.000000672 -0.000000983 5 1 0.000000066 0.000001303 -0.000000744 6 7 0.000000422 0.000002570 0.000000080 7 7 0.000000184 0.000001915 -0.000000498 8 7 0.000000144 0.000001589 -0.000000178 9 7 -0.000000085 -0.000000612 0.000000049 10 7 -0.000000535 -0.000003650 0.000000696 11 6 0.000000304 0.000002428 -0.000000408 12 6 0.000000406 0.000002052 0.000000500 13 6 0.000000255 0.000000985 0.000000063 14 6 0.000000042 0.000000942 -0.000000195 15 6 0.000000124 0.000000800 0.000000093 16 6 0.000000170 0.000001084 -0.000000105 17 6 0.000000243 0.000001270 0.000000218 18 6 0.000000186 0.000001261 0.000000883 19 6 0.000000249 0.000001230 0.000001102 20 6 0.000000302 0.000001084 0.000000811 21 6 0.000000140 0.000000230 0.000000163 22 6 -0.000000104 -0.000000233 -0.000000373 23 6 -0.000000208 -0.000000881 -0.000000941 24 6 -0.000000193 -0.000001061 -0.000000446 25 6 -0.000000236 -0.000001630 -0.000000215 26 6 -0.000000354 -0.000002101 -0.000000602 27 6 -0.000000445 -0.000002620 -0.000000330 28 6 -0.000000381 -0.000002670 0.000000225 29 6 -0.000000285 -0.000002214 0.000000618 30 6 -0.000000206 -0.000001771 0.000000422 31 6 -0.000000409 -0.000003333 0.000000363 32 1 0.000000341 0.000002822 -0.000000689 33 1 0.000000329 0.000001834 0.000000811 34 1 0.000000120 0.000001033 -0.000000590 35 1 0.000000246 0.000001104 0.000001083 36 1 0.000000042 0.000000056 0.000000427 37 1 -0.000000250 -0.000001027 -0.000001405 38 1 -0.000000346 -0.000001895 -0.000001033 39 1 -0.000000455 -0.000002884 -0.000000684 40 1 -0.000000301 -0.000002413 0.000001074 41 1 -0.000000195 -0.000001428 0.000000719 42 1 0.000000169 0.000000817 0.000000438 43 1 0.000000053 0.000000807 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000040 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 80 DE= 9.09D-13 DEPred=-1.36D-11 R=-6.70D-02 Trust test=-6.70D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00108 0.00201 0.00350 0.00834 Eigenvalues --- 0.01101 0.01505 0.01563 0.01714 0.01779 Eigenvalues --- 0.01813 0.01888 0.01991 0.02023 0.02082 Eigenvalues --- 0.02105 0.02147 0.02156 0.02174 0.02186 Eigenvalues --- 0.02205 0.02210 0.02222 0.02253 0.02370 Eigenvalues --- 0.02479 0.02515 0.02540 0.02561 0.02745 Eigenvalues --- 0.03248 0.03596 0.04305 0.05164 0.05733 Eigenvalues --- 0.05843 0.05961 0.06715 0.06781 0.07415 Eigenvalues --- 0.08055 0.08254 0.09166 0.09905 0.12295 Eigenvalues --- 0.12900 0.14431 0.15712 0.15890 0.15982 Eigenvalues --- 0.15997 0.16005 0.16035 0.16042 0.16162 Eigenvalues --- 0.16413 0.16908 0.18074 0.19633 0.21124 Eigenvalues --- 0.21971 0.22405 0.22693 0.22846 0.23616 Eigenvalues --- 0.23965 0.24172 0.24660 0.24720 0.24852 Eigenvalues --- 0.25070 0.25957 0.26810 0.27413 0.28336 Eigenvalues --- 0.28760 0.29669 0.30465 0.31544 0.32470 Eigenvalues --- 0.33109 0.33577 0.34262 0.34547 0.34913 Eigenvalues --- 0.35001 0.35184 0.35269 0.35357 0.35425 Eigenvalues --- 0.35461 0.35569 0.35590 0.35692 0.35922 Eigenvalues --- 0.36138 0.36174 0.37043 0.40313 0.42004 Eigenvalues --- 0.42522 0.42797 0.45713 0.45841 0.46426 Eigenvalues --- 0.46624 0.47714 0.48083 0.48935 0.49820 Eigenvalues --- 0.50898 0.51420 0.52068 0.52228 0.53646 Eigenvalues --- 0.54787 0.55404 0.56891 0.58882 0.61826 Eigenvalues --- 0.65054 0.67170 1.29915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.22096116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42969 0.57031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00001 -0.00001 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78137 R25 2.98063 0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 -0.00000 0.00000 0.00000 -0.00908 D4 3.13157 -0.00000 -0.00000 -0.00000 -0.00001 3.13156 D5 -0.89800 -0.00000 -0.00000 -0.00002 -0.00003 -0.89803 D6 1.64448 -0.00000 -0.00000 -0.00002 -0.00002 1.64445 D7 2.86403 -0.00000 -0.00000 -0.00002 -0.00002 2.86401 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13133 0.00000 0.00000 -0.00000 0.00000 -3.13132 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 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0.00001 3.06665 D55 -2.48407 0.00000 -0.00000 0.00001 0.00001 -2.48406 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22964 0.00000 0.00000 0.00002 0.00002 1.22965 D58 -2.04924 0.00000 0.00000 0.00001 0.00002 -2.04923 D59 -0.20644 0.00000 -0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00001 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00000 0.00001 0.00001 0.50814 D69 0.50614 0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00001 0.00001 -2.43521 D71 -0.27040 -0.00000 0.00000 -0.00001 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00001 -0.00001 2.65591 D73 2.74661 -0.00000 -0.00000 -0.00001 -0.00001 2.74661 D74 -0.25212 0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 -0.00001 0.00004 0.00004 -0.11290 D76 3.01542 0.00000 -0.00001 0.00004 0.00003 3.01545 D77 1.20661 0.00000 -0.00001 0.00004 0.00003 1.20664 D78 -1.94822 0.00000 -0.00001 0.00004 0.00003 -1.94819 D79 -2.73021 0.00000 -0.00001 0.00004 0.00003 -2.73018 D80 0.39815 0.00000 -0.00001 0.00003 0.00003 0.39817 D81 0.00818 -0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 0.00000 0.00000 0.00001 -3.13236 D84 0.00324 -0.00000 0.00000 0.00000 0.00000 0.00324 D85 -3.05922 0.00000 0.00004 0.00000 0.00004 -3.05918 D86 0.08368 0.00000 0.00004 0.00000 0.00004 0.08372 D87 0.08861 0.00000 0.00004 0.00000 0.00004 0.08865 D88 -3.05167 0.00000 0.00004 0.00001 0.00004 -3.05162 D89 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01189 0.00000 0.00000 0.00000 0.00001 0.01190 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00000 -0.00000 0.00000 -3.13100 D93 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 0.00000 -0.00000 3.13348 D100 -0.00538 0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.766560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646395 5.301142 7.296650 2 9 0 -1.111864 7.921377 3.842747 3 9 0 3.888640 9.620261 3.883409 4 8 0 3.115100 5.624580 4.903701 5 1 0 3.257130 5.387648 3.965588 6 7 0 5.256346 7.457112 0.950215 7 7 0 4.349491 6.053203 2.457957 8 7 0 4.951249 7.088514 3.082091 9 7 0 2.054190 7.542690 8.479311 10 7 0 -0.390773 9.413285 15.446673 11 6 0 4.555706 6.320192 1.180926 12 6 0 5.483443 7.914726 2.169779 13 6 0 4.939478 7.173658 4.534489 14 6 0 3.539712 6.927065 5.063233 15 6 0 2.419469 8.005460 4.927343 16 6 0 1.063559 7.509357 4.595194 17 6 0 0.117134 8.360169 4.155006 18 6 0 0.345652 9.791495 4.256714 19 6 0 1.633292 10.180012 4.202805 20 6 0 2.658818 9.344512 4.365249 21 6 0 3.075392 7.577888 6.296567 22 6 0 2.296050 6.917891 7.364745 23 6 0 1.008689 5.522726 8.872142 24 6 0 1.323619 6.765060 9.351147 25 6 0 0.953264 7.318338 10.667585 26 6 0 0.296653 6.535761 11.626966 27 6 0 -0.052252 7.069690 12.857073 28 6 0 0.257836 8.404620 13.144269 29 6 0 0.916839 9.196093 12.197417 30 6 0 1.260073 8.651440 10.969040 31 6 0 -0.101475 8.963294 14.419614 32 1 0 4.187675 5.672927 0.398133 33 1 0 6.011193 8.818568 2.437638 34 1 0 0.834445 6.458553 4.722442 35 1 0 -0.485750 10.427464 4.555596 36 1 0 3.702625 8.371884 6.689579 37 1 0 0.444531 4.734090 9.347998 38 1 0 0.058008 5.498510 11.418979 39 1 0 -0.559902 6.460608 13.596337 40 1 0 1.154713 10.228765 12.426658 41 1 0 1.769924 9.254985 10.227769 42 1 0 5.325959 8.148633 4.820300 43 1 0 5.584725 6.391757 4.943926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138392 0.000000 3 F 5.944129 5.281373 0.000000 4 O 2.826289 4.926269 4.195811 0.000000 5 H 3.701071 5.052028 4.280254 0.977940 0.000000 6 N 7.612962 7.009735 3.892744 4.855220 4.167975 7 N 5.593324 5.935833 3.868876 2.772923 1.977161 8 N 5.646173 6.167138 2.860243 2.972004 2.558036 9 N 2.567007 5.627169 5.366920 4.194003 5.144412 10 N 9.353216 11.721640 12.331476 11.738811 12.701507 11 C 6.848696 6.463005 4.317273 4.051947 3.210962 12 C 6.916542 6.804186 2.896338 4.281138 3.816742 13 C 4.688309 6.136475 2.741174 2.421634 2.518685 14 C 3.349093 4.910744 2.960919 1.379208 1.911670 15 C 3.677580 3.695096 2.419886 2.480534 2.911973 16 C 3.537482 2.338462 3.597727 2.802923 3.116056 17 C 4.643944 1.341820 3.985706 4.126959 4.327972 18 C 5.576416 2.406878 3.566713 5.044959 5.287280 19 C 5.777147 3.573088 2.345619 4.841381 5.065558 20 C 5.095778 4.064033 1.349322 3.786293 4.021751 21 C 2.868060 4.865422 3.264352 2.399388 3.203692 22 C 1.743723 5.002533 4.686027 2.898316 3.849622 23 C 1.714043 5.961970 7.069043 4.493981 5.398890 24 C 2.543265 6.132790 6.680394 4.928476 5.885573 25 C 3.989075 7.155895 7.742114 6.384725 7.345212 26 C 4.700822 8.031060 9.076299 7.346849 8.293330 27 C 6.077127 9.116262 10.127324 8.681969 9.635341 28 C 6.764194 9.414240 10.021180 9.154209 10.116624 29 C 6.302413 8.691435 8.839358 8.413462 9.367189 30 C 4.986000 7.546067 7.619327 7.027898 7.980534 31 C 8.197745 10.675982 11.285577 10.585177 11.547820 32 H 7.361104 6.708651 5.274278 4.631727 3.697841 33 H 7.418473 7.315547 2.690390 4.966929 4.657328 34 H 2.936905 2.588791 4.475319 2.435108 2.754826 35 H 6.191817 2.679672 4.498744 6.012902 6.305316 36 H 3.745140 5.611303 3.076953 3.328998 4.065005 37 H 2.444187 6.548965 8.099277 5.260863 6.108043 38 H 4.422163 8.039787 9.404648 7.197955 8.111703 39 H 6.774818 9.877805 11.140642 9.474518 10.415004 40 H 7.130232 9.173055 8.990648 9.035293 9.972276 41 H 4.923372 7.131039 6.698753 6.582935 7.508861 42 H 5.270646 6.515584 2.260385 3.356441 3.554381 43 H 4.715421 6.956769 3.797978 2.586353 2.717182 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613901 6.142411 0.000000 10 N 15.680047 14.229090 13.668381 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811435 15.412541 12 C 1.322241 2.198673 1.340958 7.190854 14.595479 13 C 3.609400 2.432178 1.454939 4.901295 12.349221 14 C 4.488285 2.864759 2.437914 3.775627 11.377426 15 C 4.915904 3.692446 3.264300 3.600564 10.978876 16 C 5.555904 4.181568 4.192937 4.008594 11.112813 17 C 6.123537 5.110275 5.112428 4.808334 11.352038 18 C 6.363740 5.765508 5.467848 5.080014 11.220541 19 C 5.578534 5.239540 4.671423 5.041937 11.450296 20 C 4.687418 4.162794 3.462840 4.531848 11.493594 21 C 5.775346 4.322374 3.753822 2.410076 9.955271 22 C 7.085217 5.388958 5.041856 1.300434 8.874884 23 C 9.194638 7.251492 7.177755 2.308168 7.766556 24 C 9.301663 7.561660 7.250198 1.377874 6.863503 25 C 10.628408 8.974014 8.577670 2.459861 5.388406 26 C 11.808491 10.036388 9.746061 3.743070 4.831445 27 C 13.042415 11.337998 10.981150 4.881150 3.508997 28 C 13.212790 11.681955 11.180684 5.072637 2.595990 29 C 12.180104 10.794347 10.188597 4.225117 3.509229 30 C 10.852349 9.419866 8.847117 2.838785 4.832691 31 C 14.573934 13.090491 12.553257 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564648 16.168210 33 H 2.153088 3.226285 2.128823 7.334000 14.511163 34 H 5.897459 4.200922 4.476123 4.095998 11.191101 35 H 7.402258 6.849365 6.548340 5.492609 10.938608 36 H 6.015909 4.868403 4.027415 2.570611 9.722506 37 H 10.054410 8.028787 8.069412 3.351694 7.732169 38 H 11.851324 9.951102 9.796715 4.099398 5.634641 39 H 13.955148 12.179147 11.887658 5.847079 3.488646 40 H 12.498568 11.270179 10.563891 4.858560 3.489129 41 H 10.072760 8.790651 8.116350 2.463709 5.650719 42 H 3.931998 3.305297 2.070177 4.945706 12.132608 43 H 4.146389 2.796509 2.086431 5.127209 12.455678 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622932 1.516483 0.000000 15 C 4.630257 4.123145 2.682662 1.560880 0.000000 16 C 5.026572 5.057898 3.890903 2.586399 1.481531 17 C 5.719054 5.739061 4.980644 3.820040 2.454194 18 C 6.263782 5.854439 5.294663 4.365484 2.817868 19 C 5.707054 4.907991 4.480964 3.867355 2.423160 20 C 4.783786 3.852646 3.153198 2.665934 1.471835 21 C 5.472011 4.789838 2.596755 1.469787 1.577284 22 C 6.610817 6.175825 3.881169 2.616053 2.671884 23 C 8.507179 8.406352 6.082098 4.783935 4.869877 24 C 8.797545 8.378418 6.036686 4.829442 4.723295 25 C 10.196597 9.648363 7.316126 6.184785 5.964249 26 C 11.282986 10.873947 8.500940 7.331654 7.179924 27 C 12.574873 12.065498 9.705338 8.582918 8.358569 28 C 12.881697 12.164965 9.877315 8.846300 8.505872 29 C 11.953043 11.092758 8.887763 7.932498 7.518608 30 C 10.587875 9.788084 7.558129 6.561157 6.185757 31 C 14.280693 13.503675 11.239649 10.244332 9.867918 32 H 1.080353 3.137420 4.463948 4.874000 5.392680 33 H 3.152722 1.080371 2.872470 4.071824 4.445252 34 H 5.138994 5.499973 4.171090 2.766607 2.224232 35 H 7.326279 6.901973 6.326199 5.358622 3.800605 36 H 5.939903 4.879436 2.758617 2.181523 2.210482 37 H 9.280007 9.329196 7.023240 5.722630 5.843323 38 H 11.212590 10.991867 8.604131 7.386375 7.348648 39 H 13.428760 13.007793 10.623968 9.478305 9.295949 40 H 12.381849 11.370851 9.270624 8.414836 7.923536 41 H 9.910548 8.973166 6.840426 5.934963 5.484317 42 H 4.145061 2.665478 1.087030 2.177596 2.911983 43 H 3.901816 3.166320 1.093321 2.117278 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733732 2.358455 1.332723 0.000000 21 C 2.635685 3.734907 4.063561 3.637931 2.650374 22 C 3.088572 4.138872 4.660633 4.591137 3.875186 23 C 4.716142 5.576497 6.321722 6.624436 6.135231 24 C 4.820860 5.567751 6.005744 6.185727 5.770225 25 C 6.076396 6.648174 6.898185 7.102464 6.836208 26 C 7.140158 7.693561 8.057470 8.377669 8.136427 27 C 8.348472 8.798863 9.029547 9.349413 9.199771 28 C 8.633503 8.990474 8.995541 9.219201 9.149825 29 C 7.788479 8.125187 7.983453 8.086731 8.024922 30 C 6.478340 6.915360 6.869585 6.946781 6.785786 31 C 9.999523 10.284635 10.206389 10.434223 10.433351 32 H 5.545078 6.156676 6.827326 6.427613 5.617467 33 H 5.554113 6.156250 6.029426 4.912775 3.902656 34 H 1.082993 2.110134 3.400636 3.841541 3.432883 35 H 3.304130 2.190353 1.088585 2.162414 3.331265 36 H 3.477797 4.390893 4.382167 3.706145 2.727279 37 H 5.538451 6.342144 7.176927 7.585791 7.140507 38 H 7.184614 7.807554 8.355267 8.744778 8.444587 39 H 9.206306 9.654296 9.957077 10.338400 10.192647 40 H 8.290677 8.543327 8.221543 8.237911 8.248064 41 H 5.939029 6.356953 6.161971 6.097092 5.930202 42 H 4.315948 5.255400 5.274474 4.259529 2.958182 43 H 4.670287 5.864434 6.283180 5.523944 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100867 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488295 5.517893 4.955755 3.765188 2.422328 30 C 5.126393 4.131511 3.774788 2.485970 1.400774 31 C 8.831519 7.726770 6.621511 5.705479 4.230375 32 H 6.297425 7.325425 9.051924 9.463193 10.891760 33 H 5.004952 6.456875 8.791500 8.601560 9.775754 34 H 2.958483 3.054349 4.257481 4.664563 6.008168 35 H 4.881884 5.286476 6.702415 6.299549 7.006700 36 H 1.085501 2.132697 4.487602 3.914779 4.949089 37 H 4.931515 3.482873 1.080120 2.213063 2.945922 38 H 6.298216 4.843583 2.718595 2.735298 2.162834 39 H 8.231058 6.870103 5.065384 4.654244 3.406311 40 H 6.949401 6.155282 5.899382 4.635143 3.406685 41 H 4.468921 3.733058 4.043137 2.677196 2.147317 42 H 2.751394 4.143582 6.477008 6.201739 7.348510 43 H 3.087604 4.117349 6.093127 6.141658 7.420867 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915168 13.234542 13.615056 12.741042 11.366022 33 H 11.059427 12.181484 12.161596 11.015818 9.766570 34 H 6.925868 8.205605 8.662957 7.960915 6.633996 35 H 8.109364 8.965327 8.854949 7.866445 6.880002 36 H 6.272941 7.337083 7.316465 6.227054 4.935382 37 H 2.908880 4.244459 5.283874 5.315236 4.317235 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615451 9.730313 9.748839 8.657908 7.388589 43 H 8.523349 9.739250 9.983636 9.070093 7.753114 31 32 33 34 35 31 C 0.000000 32 H 15.027483 0.000000 33 H 13.451892 4.168916 0.000000 34 H 10.059067 5.528200 6.130964 0.000000 35 H 9.979495 7.856908 7.020296 4.186049 0.000000 36 H 8.635646 6.863085 4.858808 3.969499 5.130476 37 H 6.626129 9.746415 9.768508 4.951926 7.499802 38 H 4.586280 11.770455 11.275091 6.809416 8.467366 39 H 2.674206 14.048220 13.162668 8.982773 9.873016 40 H 2.674191 13.215140 11.196186 8.583241 8.042650 41 H 4.599868 10.737709 8.880595 6.245300 6.215812 42 H 11.057466 5.194263 2.568158 4.799963 6.248128 43 H 11.346116 4.809646 3.514650 4.755909 7.299890 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626216 2.241139 0.000000 39 H 8.338190 4.694479 2.459335 0.000000 40 H 6.546292 6.338293 4.959182 4.301983 0.000000 41 H 4.127225 4.792614 4.296596 4.958213 2.482307 42 H 2.485812 7.482479 8.849691 10.701010 8.920927 43 H 3.241991 6.968881 8.559720 10.612511 9.504679 41 42 43 41 H 0.000000 42 H 6.565830 0.000000 43 H 7.118271 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277758 0.0637780 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3973807132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000017 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1758 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000166 -0.000000174 -0.000001115 2 9 0.000000309 0.000001531 -0.000000002 3 9 0.000000413 0.000001370 0.000000922 4 8 0.000000020 0.000001165 -0.000000473 5 1 0.000000244 0.000001228 -0.000001133 6 7 0.000000330 0.000002489 0.000000223 7 7 0.000000270 0.000001925 -0.000000560 8 7 0.000000505 0.000001529 0.000000323 9 7 -0.000000174 -0.000000704 0.000000063 10 7 -0.000000453 -0.000003733 0.000000617 11 6 0.000000468 0.000002660 -0.000000545 12 6 0.000000098 0.000001915 -0.000000012 13 6 0.000000069 0.000001034 -0.000000190 14 6 0.000000147 0.000000212 -0.000000149 15 6 0.000000109 0.000001248 0.000000202 16 6 0.000000170 0.000000905 -0.000000120 17 6 0.000000105 0.000001323 0.000000194 18 6 0.000000247 0.000001123 0.000000772 19 6 0.000000234 0.000001503 0.000001173 20 6 0.000000008 0.000000818 0.000000991 21 6 0.000000010 0.000000241 -0.000000078 22 6 -0.000000091 -0.000000320 -0.000000179 23 6 -0.000000159 -0.000000790 -0.000001046 24 6 -0.000000096 -0.000000979 -0.000000446 25 6 -0.000000261 -0.000001664 -0.000000204 26 6 -0.000000343 -0.000001946 -0.000000550 27 6 -0.000000358 -0.000002570 -0.000000478 28 6 -0.000000388 -0.000002619 0.000000350 29 6 -0.000000315 -0.000002427 0.000000594 30 6 -0.000000239 -0.000001710 0.000000428 31 6 -0.000000522 -0.000003224 0.000000465 32 1 0.000000392 0.000002796 -0.000000713 33 1 0.000000347 0.000001853 0.000000792 34 1 0.000000084 0.000001015 -0.000000583 35 1 0.000000210 0.000001093 0.000001022 36 1 0.000000033 0.000000074 0.000000510 37 1 -0.000000217 -0.000001011 -0.000001355 38 1 -0.000000362 -0.000001950 -0.000001097 39 1 -0.000000485 -0.000002857 -0.000000652 40 1 -0.000000269 -0.000002400 0.000001137 41 1 -0.000000149 -0.000001502 0.000000696 42 1 0.000000140 0.000000821 0.000000484 43 1 0.000000086 0.000000711 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 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 0.000000295 RMS 0.000000067 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 81 DE= 3.09D-11 DEPred=-2.77D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00005 0.00121 0.00259 0.00399 0.00836 Eigenvalues --- 0.01207 0.01516 0.01569 0.01724 0.01787 Eigenvalues --- 0.01813 0.01889 0.01992 0.02020 0.02082 Eigenvalues --- 0.02104 0.02146 0.02159 0.02179 0.02186 Eigenvalues --- 0.02205 0.02208 0.02223 0.02252 0.02380 Eigenvalues --- 0.02477 0.02514 0.02542 0.02570 0.02755 Eigenvalues --- 0.03240 0.03655 0.04286 0.05180 0.05763 Eigenvalues --- 0.05869 0.05974 0.06695 0.06720 0.07418 Eigenvalues --- 0.08144 0.08450 0.09176 0.10191 0.12496 Eigenvalues --- 0.12879 0.14460 0.15824 0.15891 0.15995 Eigenvalues --- 0.16000 0.16005 0.16028 0.16040 0.16161 Eigenvalues --- 0.16442 0.17028 0.18137 0.19879 0.21119 Eigenvalues --- 0.21991 0.22475 0.22806 0.22835 0.23671 Eigenvalues --- 0.23954 0.24215 0.24681 0.24776 0.24911 Eigenvalues --- 0.25093 0.26019 0.27010 0.27511 0.28359 Eigenvalues --- 0.29515 0.29776 0.30528 0.31696 0.32570 Eigenvalues --- 0.33210 0.33602 0.34291 0.34563 0.34987 Eigenvalues --- 0.35017 0.35242 0.35275 0.35364 0.35427 Eigenvalues --- 0.35465 0.35567 0.35611 0.35694 0.35924 Eigenvalues --- 0.36149 0.36180 0.37313 0.40384 0.42071 Eigenvalues --- 0.42540 0.43056 0.45799 0.45835 0.46349 Eigenvalues --- 0.46682 0.47918 0.48155 0.48991 0.49827 Eigenvalues --- 0.50793 0.51552 0.51917 0.52306 0.53735 Eigenvalues --- 0.55150 0.55687 0.56971 0.59037 0.62051 Eigenvalues --- 0.65291 0.67846 1.30014 Eigenvalue 1 is 5.24D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50288 0.49932 0.47995 0.47639 0.06229 D83 D90 D4 D99 D76 1 0.06164 0.05874 -0.04949 -0.04826 -0.04153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.13497613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58361 0.41639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 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-0.00000 -0.00001 3.06664 D55 -2.48406 -0.00000 -0.00000 -0.00000 -0.00001 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00001 0.52023 D57 1.22965 -0.00000 -0.00001 -0.00001 -0.00001 1.22964 D58 -2.04923 -0.00000 -0.00001 -0.00000 -0.00001 -2.04924 D59 -0.20643 -0.00000 -0.00000 -0.00000 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00000 -0.00000 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65591 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0.01190 -0.00000 -0.00000 0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000023 0.000004 NO Predicted change in Energy=-1.656755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646374 5.301151 7.296645 2 9 0 -1.111860 7.921359 3.842707 3 9 0 3.888637 9.620270 3.883425 4 8 0 3.115100 5.624584 4.903705 5 1 0 3.257146 5.387646 3.965595 6 7 0 5.256340 7.457117 0.950222 7 7 0 4.349518 6.053191 2.457968 8 7 0 4.951253 7.088518 3.082099 9 7 0 2.054184 7.542693 8.479313 10 7 0 -0.390740 9.413274 15.446692 11 6 0 4.555727 6.320181 1.180936 12 6 0 5.483427 7.914740 2.169785 13 6 0 4.939475 7.173665 4.534497 14 6 0 3.539708 6.927070 5.063237 15 6 0 2.419460 8.005462 4.927339 16 6 0 1.063556 7.509352 4.595180 17 6 0 0.117133 8.360158 4.154976 18 6 0 0.345643 9.791484 4.256676 19 6 0 1.633282 10.180011 4.202784 20 6 0 2.658808 9.344514 4.365245 21 6 0 3.075379 7.577893 6.296566 22 6 0 2.296038 6.917897 7.364744 23 6 0 1.008673 5.522734 8.872139 24 6 0 1.323612 6.765064 9.351147 25 6 0 0.953264 7.318339 10.667590 26 6 0 0.296633 6.535768 11.626962 27 6 0 -0.052263 7.069694 12.857073 28 6 0 0.257853 8.404615 13.144281 29 6 0 0.916875 9.196081 12.197437 30 6 0 1.260100 8.651432 10.969056 31 6 0 -0.101450 8.963285 14.419630 32 1 0 4.187711 5.672905 0.398146 33 1 0 6.011157 8.818595 2.437641 34 1 0 0.834445 6.458548 4.722433 35 1 0 -0.485768 10.427451 4.555538 36 1 0 3.702608 8.371893 6.689579 37 1 0 0.444514 4.734098 9.347994 38 1 0 0.057965 5.498525 11.418965 39 1 0 -0.559928 6.460617 13.596330 40 1 0 1.154769 10.228747 12.426688 41 1 0 1.769965 9.254972 10.227791 42 1 0 5.325953 8.148642 4.820308 43 1 0 5.584722 6.391766 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826292 4.926265 4.195812 0.000000 5 H 3.701075 5.052031 4.280262 0.977940 0.000000 6 N 7.612958 7.009705 3.892753 4.855215 4.167969 7 N 5.593330 5.935841 3.868901 2.772926 1.977161 8 N 5.646175 6.167129 2.860252 2.972004 2.558032 9 N 2.567007 5.627196 5.366910 4.194003 5.144414 10 N 9.353217 11.721702 12.331466 11.738811 12.701510 11 C 6.848697 6.462997 4.317296 4.051946 3.210959 12 C 6.916539 6.804155 2.896334 4.281133 3.816735 13 C 4.688314 6.136471 2.741173 2.421634 2.518680 14 C 3.349095 4.910742 2.960918 1.379207 1.911671 15 C 3.677576 3.695095 2.419884 2.480535 2.911981 16 C 3.537476 2.338462 3.597729 2.802921 3.116063 17 C 4.643940 1.341820 3.985708 4.126956 4.327976 18 C 5.576414 2.406877 3.566712 5.044957 5.287284 19 C 5.777146 3.573090 2.345619 4.841383 5.065566 20 C 5.095773 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865425 3.264343 2.399387 3.203693 22 C 1.743722 5.002544 4.686018 2.898316 3.849625 23 C 1.714043 5.961984 7.069035 4.493983 5.398894 24 C 2.543266 6.132818 6.680385 4.928476 5.885577 25 C 3.989075 7.155934 7.742105 6.384725 7.345215 26 C 4.700822 8.031086 9.076288 7.346850 8.293333 27 C 6.077127 9.116297 10.127314 8.681970 9.635344 28 C 6.764195 9.414294 10.021171 9.154209 10.116627 29 C 6.302414 8.691502 8.839349 8.413461 9.367192 30 C 4.986000 7.546129 7.619319 7.027896 7.980537 31 C 8.197746 10.676041 11.285567 10.585176 11.547823 32 H 7.361106 6.708651 5.274306 4.631726 3.697839 33 H 7.418467 7.315505 2.690365 4.966923 4.657320 34 H 2.936897 2.588790 4.475323 2.435107 2.754835 35 H 6.191821 2.679667 4.498744 6.012903 6.305321 36 H 3.745142 5.611307 3.076938 3.328997 4.065004 37 H 2.444187 6.548978 8.099270 5.260865 6.108047 38 H 4.422163 8.039795 9.404637 7.197957 8.111706 39 H 6.774818 9.877832 11.140631 9.474519 10.415007 40 H 7.130233 9.173133 8.990640 9.035291 9.972279 41 H 4.923372 7.131111 6.698746 6.582933 7.508863 42 H 5.270650 6.515582 2.260379 3.356441 3.554378 43 H 4.715428 6.956765 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613907 6.142410 0.000000 10 N 15.680042 14.229095 13.668377 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412545 12 C 1.322241 2.198673 1.340958 7.190846 14.595469 13 C 3.609401 2.432176 1.454939 4.901292 12.349213 14 C 4.488281 2.864765 2.437915 3.775626 11.377424 15 C 4.915896 3.692462 3.264302 3.600569 10.978887 16 C 5.555887 4.181581 4.192934 4.008608 11.112840 17 C 6.123511 5.110285 5.112421 4.808358 11.352086 18 C 6.363714 5.765518 5.467842 5.080043 11.220595 19 C 5.578518 5.239557 4.671423 5.041955 11.450329 20 C 4.687411 4.162813 3.462843 4.531852 11.493604 21 C 5.775342 4.322381 3.753822 2.410076 9.955271 22 C 7.085213 5.388965 5.041857 1.300434 8.874885 23 C 9.194634 7.251498 7.177756 2.308168 7.766557 24 C 9.301658 7.561666 7.250198 1.377874 6.863504 25 C 10.628404 8.974019 8.577669 2.459861 5.388406 26 C 11.808487 10.036394 9.746061 3.743071 4.831445 27 C 13.042410 11.338004 10.981149 4.881150 3.508998 28 C 13.212786 11.681961 11.180681 5.072637 2.595990 29 C 12.180099 10.794353 10.188592 4.225117 3.509229 30 C 10.852344 9.419872 8.847112 2.838784 4.832691 31 C 14.573929 13.090497 12.553253 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168219 33 H 2.153088 3.226285 2.128824 7.333987 14.511145 34 H 5.897447 4.200935 4.476122 4.096008 11.191123 35 H 7.402229 6.849375 6.548335 5.492649 10.938685 36 H 6.015906 4.868409 4.027416 2.570607 9.722500 37 H 10.054406 8.028793 8.069413 3.351693 7.732170 38 H 11.851320 9.951108 9.796718 4.099399 5.634641 39 H 13.955144 12.179153 11.887658 5.847079 3.488646 40 H 12.498563 11.270184 10.563885 4.858559 3.489129 41 H 10.072755 8.790657 8.116343 2.463708 5.650720 42 H 3.932000 3.305297 2.070177 4.945702 12.132597 43 H 4.146393 2.796499 2.086430 5.127203 12.455662 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630264 4.123133 2.682664 1.560882 0.000000 16 C 5.026574 5.057878 3.890901 2.586398 1.481530 17 C 5.719050 5.739032 4.980641 3.820039 2.454193 18 C 6.263779 5.854409 5.294662 4.365485 2.817868 19 C 5.707060 4.907968 4.480966 3.867359 2.423163 20 C 4.783797 3.852632 3.153200 2.665936 1.471834 21 C 5.472014 4.789831 2.596756 1.469787 1.577284 22 C 6.610819 6.175819 3.881169 2.616053 2.671885 23 C 8.507180 8.406347 6.082099 4.783935 4.869878 24 C 8.797547 8.378412 6.036684 4.829442 4.723299 25 C 10.196600 9.648355 7.316122 6.184784 5.964256 26 C 11.282988 10.873941 8.500939 7.331654 7.179927 27 C 12.574876 12.065492 9.705335 8.582918 8.358574 28 C 12.881700 12.164957 9.877308 8.846298 8.505881 29 C 11.953047 11.092747 8.887752 7.932496 7.518621 30 C 10.587879 9.788073 7.558118 6.561154 6.185769 31 C 14.280697 13.503666 11.239641 10.244330 9.867928 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071815 4.445229 34 H 5.138996 5.499958 4.171090 2.766606 2.224231 35 H 7.326273 6.901943 6.326202 5.358627 3.800608 36 H 5.939906 4.879431 2.758617 2.181523 2.210482 37 H 9.280009 9.329191 7.023241 5.722630 5.843323 38 H 11.212592 10.991864 8.604135 7.386377 7.348646 39 H 13.428762 13.007788 10.623968 9.478306 9.295951 40 H 12.381855 11.370838 9.270610 8.414833 7.923552 41 H 9.910553 8.973154 6.840412 5.934960 5.484333 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166328 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637937 2.650373 22 C 3.088578 4.138883 4.660646 4.591146 3.875186 23 C 4.716147 5.576508 6.321735 6.624443 6.135229 24 C 4.820873 5.567774 6.005770 6.185742 5.770228 25 C 6.076414 6.648206 6.898221 7.102486 6.836213 26 C 7.140168 7.693582 8.057494 8.377683 8.136428 27 C 8.348486 8.798891 9.029578 9.349431 9.199774 28 C 8.633526 8.990516 8.995589 9.219230 9.149834 29 C 7.788510 8.125241 7.983514 8.086769 8.024936 30 C 6.478370 6.915411 6.869643 6.946817 6.785799 31 C 9.999549 10.284681 10.206441 10.434254 10.433361 32 H 5.545085 6.156679 6.827330 6.427626 5.617484 33 H 5.554083 6.156210 6.029382 4.912735 3.902626 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706151 2.727277 37 H 5.538455 6.342155 7.176938 7.585798 7.140505 38 H 7.184614 7.807560 8.355276 8.744782 8.444583 39 H 9.206315 9.654317 9.957101 10.338413 10.192647 40 H 8.290714 8.543391 8.221616 8.237958 8.248082 41 H 5.939067 6.357015 6.162041 6.097139 5.930220 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297429 7.325429 9.051928 9.463198 10.891766 33 H 5.004940 6.456865 8.791491 8.601549 9.775741 34 H 2.958482 3.054352 4.257483 4.664573 6.008182 35 H 4.881898 5.286497 6.702436 6.299587 7.006752 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482872 1.080120 2.213063 2.945922 38 H 6.298217 4.843583 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468919 3.733057 4.043137 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201736 7.348504 43 H 3.087605 4.117349 6.093128 6.141654 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615065 12.741052 11.366032 33 H 11.059417 12.181472 12.161580 11.015799 9.766552 34 H 6.925874 8.205615 8.662977 7.960941 6.634021 35 H 8.109401 8.965375 8.855018 7.866531 6.880081 36 H 6.272940 7.337081 7.316460 6.227046 4.935374 37 H 2.908879 4.244458 5.283875 5.315237 4.317236 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615449 9.730310 9.748830 8.657894 7.388577 43 H 8.523347 9.739245 9.983623 9.070074 7.753096 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451876 4.168915 0.000000 34 H 10.059088 5.528208 6.130942 0.000000 35 H 9.979569 7.856909 7.020252 4.186049 0.000000 36 H 8.635641 6.863089 4.858798 3.969499 5.130492 37 H 6.626129 9.746418 9.768501 4.951928 7.499822 38 H 4.586280 11.770457 11.275085 6.809413 8.467384 39 H 2.674206 14.048225 13.162658 8.982780 9.873054 40 H 2.674191 13.215152 11.196164 8.583272 8.042751 41 H 4.599868 10.737720 8.880573 6.245331 6.215907 42 H 11.057456 5.194265 2.568160 4.799963 6.248134 43 H 11.346101 4.809639 3.514664 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626218 2.241136 0.000000 39 H 8.338189 4.694478 2.459335 0.000000 40 H 6.546282 6.338294 4.959182 4.301983 0.000000 41 H 4.127213 4.792615 4.296596 4.958213 2.482307 42 H 2.485812 7.482479 8.849695 10.701009 8.920909 43 H 3.241993 6.968882 8.559726 10.612510 9.504654 41 42 43 41 H 0.000000 42 H 6.565812 0.000000 43 H 7.118246 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966350822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2005 1917. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000048 -0.000000144 -0.000001042 2 9 0.000000190 0.000001455 -0.000000054 3 9 0.000000131 0.000001216 0.000001032 4 8 0.000000086 0.000000876 -0.000000789 5 1 0.000000101 0.000001274 -0.000000898 6 7 0.000000449 0.000002518 0.000000165 7 7 0.000000119 0.000001976 -0.000000548 8 7 0.000000301 0.000001597 -0.000000146 9 7 -0.000000183 -0.000000673 -0.000000043 10 7 -0.000000530 -0.000003708 0.000000574 11 6 0.000000310 0.000002455 -0.000000390 12 6 0.000000357 0.000001987 0.000000409 13 6 0.000000071 0.000000971 0.000000068 14 6 0.000000083 0.000000787 -0.000000199 15 6 0.000000253 0.000000939 0.000000241 16 6 0.000000155 0.000001043 -0.000000136 17 6 0.000000162 0.000001265 0.000000189 18 6 0.000000243 0.000001325 0.000000829 19 6 0.000000304 0.000001054 0.000001159 20 6 0.000000303 0.000001217 0.000000742 21 6 0.000000044 0.000000234 0.000000022 22 6 0.000000003 -0.000000220 -0.000000347 23 6 -0.000000197 -0.000000789 -0.000000942 24 6 -0.000000192 -0.000001095 -0.000000363 25 6 -0.000000249 -0.000001610 -0.000000192 26 6 -0.000000272 -0.000002011 -0.000000635 27 6 -0.000000428 -0.000002777 -0.000000421 28 6 -0.000000356 -0.000002779 0.000000083 29 6 -0.000000224 -0.000002174 0.000000450 30 6 -0.000000268 -0.000001838 0.000000366 31 6 -0.000000514 -0.000003096 0.000000840 32 1 0.000000342 0.000002836 -0.000000718 33 1 0.000000362 0.000001817 0.000000785 34 1 0.000000101 0.000000980 -0.000000598 35 1 0.000000240 0.000001118 0.000001137 36 1 0.000000026 0.000000026 0.000000439 37 1 -0.000000238 -0.000001030 -0.000001386 38 1 -0.000000325 -0.000001929 -0.000001034 39 1 -0.000000458 -0.000002875 -0.000000631 40 1 -0.000000322 -0.000002371 0.000001119 41 1 -0.000000197 -0.000001444 0.000000726 42 1 0.000000158 0.000000832 0.000000444 43 1 0.000000108 0.000000767 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000072 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 82 DE= -1.91D-11 DEPred=-1.66D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00021 0.00096 0.00236 0.00402 0.00782 Eigenvalues --- 0.01132 0.01497 0.01561 0.01679 0.01743 Eigenvalues --- 0.01815 0.01890 0.01997 0.02012 0.02081 Eigenvalues --- 0.02105 0.02146 0.02153 0.02171 0.02188 Eigenvalues --- 0.02206 0.02217 0.02222 0.02254 0.02372 Eigenvalues --- 0.02482 0.02519 0.02540 0.02560 0.02742 Eigenvalues --- 0.03260 0.03562 0.04365 0.05124 0.05716 Eigenvalues --- 0.05832 0.05954 0.06708 0.06718 0.07420 Eigenvalues --- 0.07757 0.08466 0.09097 0.09628 0.12289 Eigenvalues --- 0.12902 0.13919 0.15764 0.15913 0.15985 Eigenvalues --- 0.15997 0.16005 0.16023 0.16042 0.16153 Eigenvalues --- 0.16353 0.16942 0.18138 0.19420 0.21118 Eigenvalues --- 0.22007 0.22337 0.22848 0.22879 0.23758 Eigenvalues --- 0.23969 0.24183 0.24654 0.24734 0.24818 Eigenvalues --- 0.25080 0.25992 0.26998 0.27514 0.28300 Eigenvalues --- 0.28988 0.29663 0.30509 0.31619 0.32665 Eigenvalues --- 0.33242 0.33615 0.34287 0.34563 0.34911 Eigenvalues --- 0.35000 0.35192 0.35271 0.35356 0.35428 Eigenvalues --- 0.35467 0.35568 0.35603 0.35692 0.35919 Eigenvalues --- 0.36158 0.36165 0.37368 0.40374 0.42113 Eigenvalues --- 0.42542 0.43494 0.45566 0.45816 0.46418 Eigenvalues --- 0.46559 0.47674 0.48092 0.49109 0.49897 Eigenvalues --- 0.50829 0.51662 0.51912 0.52231 0.53411 Eigenvalues --- 0.54756 0.55281 0.56876 0.58868 0.61653 Eigenvalues --- 0.65072 0.67244 1.30087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.30737130D-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: 0.24520 0.75480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00001 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 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3.06663 D55 -2.48407 0.00000 0.00001 -0.00002 -0.00001 -2.48408 D56 0.52023 0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22964 0.00000 0.00001 -0.00003 -0.00002 1.22963 D58 -2.04924 0.00000 0.00001 -0.00002 -0.00001 -2.04925 D59 -0.20644 0.00000 0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 0.00000 0.00000 -0.00001 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00001 -0.00001 -2.83370 D68 0.50813 0.00000 0.00001 -0.00001 -0.00001 0.50813 D69 0.50614 0.00000 0.00000 -0.00001 -0.00000 0.50613 D70 -2.43522 0.00000 0.00001 -0.00001 -0.00001 -2.43523 D71 -0.27040 -0.00000 -0.00000 0.00001 0.00001 -0.27039 D72 2.65592 -0.00000 -0.00001 0.00001 0.00001 2.65593 D73 2.74661 -0.00000 -0.00000 0.00001 0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 0.00000 0.00001 -0.00001 0.00000 -0.11291 D76 3.01544 0.00000 0.00001 -0.00001 0.00000 3.01544 D77 1.20663 0.00000 0.00001 -0.00000 0.00001 1.20664 D78 -1.94820 0.00000 0.00001 -0.00000 0.00001 -1.94819 D79 -2.73020 0.00000 0.00001 -0.00001 0.00000 -2.73019 D80 0.39816 0.00000 0.00001 -0.00001 0.00000 0.39816 D81 0.00818 -0.00000 -0.00000 0.00000 0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D84 0.00324 -0.00000 0.00000 -0.00000 0.00000 0.00324 D85 -3.05920 0.00000 0.00001 0.00002 0.00003 -3.05917 D86 0.08371 0.00000 0.00001 0.00002 0.00003 0.08374 D87 0.08864 0.00000 0.00001 0.00002 0.00003 0.08867 D88 -3.05164 0.00000 0.00001 0.00002 0.00003 -3.05161 D89 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01190 0.00000 0.00000 0.00000 0.00000 0.01190 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.562995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646372 5.301148 7.296647 2 9 0 -1.111850 7.921376 3.842696 3 9 0 3.888657 9.620268 3.883451 4 8 0 3.115092 5.624581 4.903703 5 1 0 3.257138 5.387644 3.965593 6 7 0 5.256323 7.457125 0.950221 7 7 0 4.349511 6.053189 2.457964 8 7 0 4.951250 7.088511 3.082098 9 7 0 2.054187 7.542689 8.479315 10 7 0 -0.390754 9.413278 15.446687 11 6 0 4.555711 6.320188 1.180932 12 6 0 5.483417 7.914740 2.169785 13 6 0 4.939476 7.173651 4.534496 14 6 0 3.539708 6.927063 5.063238 15 6 0 2.419465 8.005464 4.927345 16 6 0 1.063561 7.509360 4.595182 17 6 0 0.117145 8.360171 4.154969 18 6 0 0.345661 9.791495 4.256666 19 6 0 1.633301 10.180019 4.202785 20 6 0 2.658821 9.344515 4.365256 21 6 0 3.075384 7.577886 6.296569 22 6 0 2.296040 6.917892 7.364746 23 6 0 1.008672 5.522732 8.872142 24 6 0 1.323614 6.765062 9.351150 25 6 0 0.953265 7.318337 10.667592 26 6 0 0.296665 6.535757 11.626977 27 6 0 -0.052235 7.069684 12.857086 28 6 0 0.257847 8.404616 13.144280 29 6 0 0.916840 9.196091 12.197423 30 6 0 1.260070 8.651441 10.969044 31 6 0 -0.101460 8.963288 14.419627 32 1 0 4.187691 5.672917 0.398140 33 1 0 6.011150 8.818592 2.437644 34 1 0 0.834441 6.458558 4.722438 35 1 0 -0.485753 10.427466 4.555514 36 1 0 3.702617 8.371882 6.689583 37 1 0 0.444510 4.734099 9.347996 38 1 0 0.058025 5.498504 11.418991 39 1 0 -0.559877 6.460599 13.596353 40 1 0 1.154709 10.228765 12.426663 41 1 0 1.769913 9.254987 10.227770 42 1 0 5.325963 8.148623 4.820312 43 1 0 5.584717 6.391745 4.943931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138400 0.000000 3 F 5.944119 5.281379 0.000000 4 O 2.826292 4.926260 4.195811 0.000000 5 H 3.701077 5.052025 4.280266 0.977940 0.000000 6 N 7.612957 7.009677 3.892755 4.855215 4.167969 7 N 5.593333 5.935829 3.868909 2.772929 1.977163 8 N 5.646177 6.167119 2.860256 2.972005 2.558033 9 N 2.567007 5.627204 5.366897 4.194003 5.144414 10 N 9.353216 11.721705 12.331449 11.738811 12.701511 11 C 6.848698 6.462975 4.317303 4.051947 3.210961 12 C 6.916537 6.804132 2.896332 4.281132 3.816734 13 C 4.688314 6.136467 2.741170 2.421634 2.518678 14 C 3.349095 4.910741 2.960915 1.379206 1.911671 15 C 3.677580 3.695094 2.419883 2.480536 2.911983 16 C 3.537483 2.338462 3.597730 2.802919 3.116062 17 C 4.643952 1.341820 3.985709 4.126953 4.327972 18 C 5.576428 2.406876 3.566712 5.044956 5.287280 19 C 5.777157 3.573092 2.345618 4.841385 5.065567 20 C 5.095775 4.064031 1.349323 3.786293 4.021759 21 C 2.868060 4.865429 3.264334 2.399386 3.203693 22 C 1.743722 5.002552 4.686009 2.898315 3.849625 23 C 1.714043 5.961999 7.069028 4.493983 5.398895 24 C 2.543266 6.132830 6.680373 4.928476 5.885577 25 C 3.989075 7.155945 7.742091 6.384725 7.345216 26 C 4.700822 8.031120 9.076278 7.346849 8.293333 27 C 6.077126 9.116325 10.127301 8.681968 9.635344 28 C 6.764194 9.414300 10.021155 9.154209 10.116628 29 C 6.302413 8.691487 8.839330 8.413463 9.367193 30 C 4.986000 7.546114 7.619300 7.027898 7.980538 31 C 8.197745 10.676044 11.285551 10.585177 11.547824 32 H 7.361108 6.708626 5.274314 4.631728 3.697841 33 H 7.418464 7.315483 2.690357 4.966921 4.657319 34 H 2.936900 2.588789 4.475326 2.435106 2.754838 35 H 6.191841 2.679663 4.498744 6.012904 6.305319 36 H 3.745141 5.611311 3.076923 3.328996 4.065004 37 H 2.444187 6.548994 8.099263 5.260866 6.108049 38 H 4.422162 8.039849 9.404629 7.197954 8.111705 39 H 6.774818 9.877872 11.140621 9.474518 10.415007 40 H 7.130232 9.173103 8.990618 9.035294 9.972280 41 H 4.923372 7.131075 6.698723 6.582936 7.508865 42 H 5.270649 6.515582 2.260375 3.356440 3.554376 43 H 4.715426 6.956759 3.797973 2.586350 2.717166 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182192 6.613909 6.142410 0.000000 10 N 15.680037 14.229099 13.668380 7.617159 0.000000 11 C 1.355253 1.320840 2.088349 7.811436 15.412543 12 C 1.322241 2.198673 1.340958 7.190842 14.595466 13 C 3.609401 2.432176 1.454939 4.901294 12.349219 14 C 4.488279 2.864767 2.437916 3.775626 11.377425 15 C 4.915888 3.692465 3.264303 3.600567 10.978881 16 C 5.555873 4.181579 4.192930 4.008608 11.112835 17 C 6.123484 5.110276 5.112411 4.808365 11.352088 18 C 6.363684 5.765508 5.467832 5.080055 11.220603 19 C 5.578496 5.239554 4.671418 5.041961 11.450329 20 C 4.687400 4.162815 3.462843 4.531848 11.493597 21 C 5.775337 4.322382 3.753823 2.410076 9.955272 22 C 7.085209 5.388967 5.041858 1.300434 8.874885 23 C 9.194631 7.251501 7.177757 2.308168 7.766556 24 C 9.301654 7.561668 7.250198 1.377874 6.863504 25 C 10.628399 8.974022 8.577670 2.459861 5.388406 26 C 11.808482 10.036396 9.746059 3.743070 4.831445 27 C 13.042405 11.338005 10.981148 4.881150 3.508998 28 C 13.212781 11.681963 11.180683 5.072637 2.595990 29 C 12.180094 10.794357 10.188597 4.225118 3.509229 30 C 10.852339 9.419875 8.847117 2.838786 4.832691 31 C 14.573924 13.090500 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168217 33 H 2.153087 3.226285 2.128824 7.333981 14.511142 34 H 5.897440 4.200938 4.476122 4.096004 11.191113 35 H 7.402195 6.849364 6.548326 5.492672 10.938705 36 H 6.015901 4.868410 4.027415 2.570608 9.722503 37 H 10.054405 8.028797 8.069414 3.351693 7.732167 38 H 11.851314 9.951107 9.796712 4.099396 5.634642 39 H 13.955139 12.179154 11.887655 5.847078 3.488646 40 H 12.498558 11.270189 10.563892 4.858562 3.489129 41 H 10.072750 8.790661 8.116351 2.463711 5.650720 42 H 3.932000 3.305298 2.070178 4.945703 12.132603 43 H 4.146397 2.796496 2.086429 5.127208 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622924 1.516484 0.000000 15 C 4.630261 4.123126 2.682666 1.560885 0.000000 16 C 5.026564 5.057866 3.890900 2.586398 1.481529 17 C 5.719030 5.739011 4.980637 3.820038 2.454192 18 C 6.263756 5.854385 5.294661 4.365487 2.817868 19 C 5.707046 4.907950 4.480968 3.867363 2.423166 20 C 4.783792 3.852621 3.153201 2.665936 1.471833 21 C 5.472012 4.789826 2.596757 1.469786 1.577285 22 C 6.610818 6.175816 3.881171 2.616053 2.671885 23 C 8.507181 8.406344 6.082099 4.783935 4.869879 24 C 8.797547 8.378408 6.036685 4.829441 4.723297 25 C 10.196599 9.648351 7.316124 6.184784 5.964253 26 C 11.282987 10.873935 8.500935 7.331652 7.179930 27 C 12.574875 12.065486 9.705333 8.582916 8.358575 28 C 12.881699 12.164953 9.877313 8.846299 8.505876 29 C 11.953045 11.092746 8.887762 7.932498 7.518611 30 C 10.587877 9.788072 7.558129 6.561156 6.185759 31 C 14.280695 13.503663 11.239646 10.244331 9.867923 32 H 1.080353 3.137419 4.463947 4.874003 5.392689 33 H 3.152721 1.080370 2.872473 4.071812 4.445221 34 H 5.138994 5.499952 4.171090 2.766607 2.224231 35 H 7.326247 6.901918 6.326204 5.358632 3.800610 36 H 5.939904 4.879426 2.758619 2.181522 2.210481 37 H 9.280010 9.329189 7.023242 5.722630 5.843324 38 H 11.212591 10.991855 8.604124 7.386372 7.348654 39 H 13.428761 13.007781 10.623963 9.478303 9.295955 40 H 12.381852 11.370839 9.270625 8.414837 7.923538 41 H 9.910550 8.973154 6.840428 5.934964 5.484317 42 H 4.145063 2.665480 1.087029 2.177597 2.911989 43 H 3.901812 3.166333 1.093321 2.117277 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758804 2.369149 1.346058 0.000000 20 C 2.442441 2.733729 2.358452 1.332725 0.000000 21 C 2.635687 3.734916 4.063577 3.637943 2.650372 22 C 3.088580 4.138891 4.660659 4.591154 3.875184 23 C 4.716152 5.576522 6.321751 6.624453 6.135229 24 C 4.820875 5.567785 6.005786 6.185750 5.770225 25 C 6.076415 6.648215 6.898236 7.102492 6.836209 26 C 7.140180 7.693608 8.057526 8.377701 8.136431 27 C 8.348495 8.798913 9.029607 9.349446 9.199775 28 C 8.633524 8.990521 8.995600 9.219233 9.149828 29 C 7.788496 8.125229 7.983507 8.086759 8.024922 30 C 6.478355 6.915398 6.869636 6.946806 6.785785 31 C 9.999545 10.284684 10.206450 10.434256 10.433353 32 H 5.545076 6.156658 6.827306 6.427612 5.617480 33 H 5.554070 6.156188 6.029357 4.912715 3.902613 34 H 1.082993 2.110134 3.400635 3.841548 3.432883 35 H 3.304132 2.190349 1.088585 2.162415 3.331265 36 H 3.477798 4.390902 4.382185 3.706157 2.727274 37 H 5.538460 6.342168 7.176955 7.585808 7.140505 38 H 7.184638 7.807602 8.355322 8.744811 8.444591 39 H 9.206331 9.654349 9.957139 10.338435 10.192651 40 H 8.290692 8.543366 8.221595 8.237937 8.248063 41 H 5.939040 6.356984 6.162014 6.097113 5.930198 42 H 4.315949 5.255399 5.274480 4.259538 2.958189 43 H 4.670284 5.864428 6.283180 5.523949 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306155 5.207702 4.267532 2.792417 29 C 6.488296 5.517894 4.955754 3.765188 2.422328 30 C 5.126394 4.131512 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297428 7.325429 9.051929 9.463197 10.891765 33 H 5.004935 6.456860 8.791487 8.601543 9.775735 34 H 2.958481 3.054349 4.257484 4.664570 6.008177 35 H 4.881913 5.286517 6.702462 6.299614 7.006778 36 H 1.085501 2.132696 4.487600 3.914775 4.949085 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298214 4.843581 2.718595 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654244 3.406311 40 H 6.949403 6.155284 5.899381 4.635143 3.406685 41 H 4.468922 3.733059 4.043136 2.677195 2.147317 42 H 2.751396 4.143583 6.477008 6.201736 7.348506 43 H 3.087606 4.117351 6.093128 6.141656 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615062 12.741048 11.366028 33 H 11.059409 12.181465 12.161576 11.015797 9.766550 34 H 6.925881 8.205618 8.662969 7.960923 6.634002 35 H 8.109449 8.965418 8.855041 7.866532 6.880082 36 H 6.272936 7.337079 7.316462 6.227052 4.935380 37 H 2.908880 4.244457 5.283872 5.315234 4.317233 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615444 9.730306 9.748834 8.657905 7.388587 43 H 8.523341 9.739242 9.983632 9.070093 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451872 4.168915 0.000000 34 H 10.059078 5.528206 6.130934 0.000000 35 H 9.979590 7.856880 7.020227 4.186049 0.000000 36 H 8.635643 6.863087 4.858792 3.969497 5.130509 37 H 6.626127 9.746420 9.768497 4.951929 7.499847 38 H 4.586281 11.770460 11.275073 6.809432 8.467448 39 H 2.674206 14.048226 13.162648 8.982789 9.873110 40 H 2.674191 13.215146 11.196165 8.583247 8.042735 41 H 4.599868 10.737714 8.880574 6.245303 6.215884 42 H 11.057461 5.194265 2.568160 4.799965 6.248142 43 H 11.346112 4.809638 3.514671 4.755906 7.299898 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626209 2.241140 0.000000 39 H 8.338185 4.694479 2.459336 0.000000 40 H 6.546292 6.338291 4.959182 4.301982 0.000000 41 H 4.127225 4.792612 4.296595 4.958213 2.482307 42 H 2.485814 7.482479 8.849682 10.701002 8.920926 43 H 3.241997 6.968882 8.559708 10.612501 9.504681 41 42 43 41 H 0.000000 42 H 6.565831 0.000000 43 H 7.118275 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966863311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000018 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2849 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1799. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000075 -0.000000170 -0.000000987 2 9 0.000000229 0.000001443 -0.000000120 3 9 0.000000337 0.000001297 0.000001041 4 8 0.000000081 0.000000711 -0.000001080 5 1 0.000000049 0.000001277 -0.000000796 6 7 0.000000428 0.000002598 0.000000203 7 7 0.000000251 0.000001833 -0.000000609 8 7 -0.000000089 0.000001824 -0.000000163 9 7 0.000000016 -0.000000787 -0.000000193 10 7 -0.000000517 -0.000003717 0.000000606 11 6 0.000000122 0.000002152 -0.000000245 12 6 0.000000639 0.000002039 0.000000568 13 6 0.000000241 0.000000889 0.000000111 14 6 0.000000015 0.000001184 -0.000000317 15 6 0.000000332 0.000000276 0.000000331 16 6 0.000000028 0.000001244 -0.000000092 17 6 0.000000205 0.000001109 0.000000203 18 6 0.000000436 0.000001438 0.000000998 19 6 0.000000112 0.000000801 0.000001054 20 6 0.000000179 0.000001544 0.000000583 21 6 -0.000000062 0.000000364 0.000000033 22 6 0.000000056 0.000000021 -0.000000240 23 6 -0.000000209 -0.000000853 -0.000000976 24 6 -0.000000310 -0.000001113 -0.000000386 25 6 -0.000000295 -0.000001647 -0.000000175 26 6 -0.000000314 -0.000002059 -0.000000651 27 6 -0.000000429 -0.000002480 -0.000000309 28 6 -0.000000388 -0.000002802 0.000000144 29 6 -0.000000270 -0.000002246 0.000000651 30 6 -0.000000242 -0.000001788 0.000000430 31 6 -0.000000409 -0.000003216 0.000000513 32 1 0.000000365 0.000002837 -0.000000747 33 1 0.000000286 0.000001928 0.000000810 34 1 0.000000145 0.000000980 -0.000000588 35 1 0.000000269 0.000001142 0.000001125 36 1 0.000000056 0.000000033 0.000000449 37 1 -0.000000280 -0.000001053 -0.000001360 38 1 -0.000000368 -0.000001930 -0.000001050 39 1 -0.000000481 -0.000002889 -0.000000692 40 1 -0.000000272 -0.000002421 0.000001090 41 1 -0.000000148 -0.000001423 0.000000714 42 1 0.000000135 0.000000842 0.000000453 43 1 0.000000143 0.000000788 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 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 0.000000357 RMS 0.000000072 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 83 DE= -1.68D-11 DEPred=-1.56D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00004 0.00143 0.00287 0.00393 0.00854 Eigenvalues --- 0.01165 0.01535 0.01566 0.01745 0.01790 Eigenvalues --- 0.01813 0.01883 0.01987 0.02021 0.02082 Eigenvalues --- 0.02105 0.02143 0.02147 0.02161 0.02186 Eigenvalues --- 0.02206 0.02210 0.02225 0.02251 0.02378 Eigenvalues --- 0.02498 0.02520 0.02547 0.02572 0.02744 Eigenvalues --- 0.03253 0.03636 0.04281 0.05188 0.05774 Eigenvalues --- 0.05873 0.05984 0.06696 0.06723 0.07422 Eigenvalues --- 0.08229 0.08582 0.09195 0.10587 0.12658 Eigenvalues --- 0.12954 0.14538 0.15774 0.15902 0.15996 Eigenvalues --- 0.16004 0.16010 0.16036 0.16054 0.16194 Eigenvalues --- 0.16544 0.17102 0.18153 0.19966 0.21087 Eigenvalues --- 0.21978 0.22440 0.22761 0.22817 0.23628 Eigenvalues --- 0.23948 0.24258 0.24691 0.24828 0.24967 Eigenvalues --- 0.25113 0.26031 0.27160 0.27549 0.28406 Eigenvalues --- 0.29667 0.30342 0.30790 0.31843 0.32608 Eigenvalues --- 0.33274 0.33921 0.34364 0.34572 0.34984 Eigenvalues --- 0.35007 0.35228 0.35287 0.35378 0.35429 Eigenvalues --- 0.35468 0.35562 0.35619 0.35692 0.35926 Eigenvalues --- 0.36167 0.36189 0.37597 0.40320 0.42084 Eigenvalues --- 0.42548 0.43155 0.45807 0.46083 0.46415 Eigenvalues --- 0.46727 0.47909 0.48149 0.49307 0.49825 Eigenvalues --- 0.50605 0.51489 0.52011 0.52299 0.53718 Eigenvalues --- 0.55232 0.55505 0.57085 0.59040 0.61822 Eigenvalues --- 0.65207 0.68268 1.29994 Eigenvalue 1 is 4.22D-05 Eigenvector: D87 D88 D85 D86 D83 1 -0.50529 -0.50146 -0.48237 -0.47854 -0.06288 D92 D90 D4 D99 D84 1 -0.06259 -0.05878 0.05082 0.04867 -0.04089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.77239555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81510 0.18490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 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0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 -0.00000 0.00000 0.00000 2.11737 A25 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 0.00000 0.00000 0.00000 0.00000 2.03198 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94751 -0.00000 -0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 0.00000 -0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 -0.00000 -0.00000 -0.00000 2.08171 A37 2.01748 -0.00000 -0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 A39 2.18092 -0.00000 0.00000 0.00000 0.00000 2.18092 A40 2.15348 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0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 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0.00000 0.00000 0.00000 3.06663 D55 -2.48408 -0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52023 D57 1.22963 0.00000 0.00000 0.00001 0.00001 1.22963 D58 -2.04925 0.00000 0.00000 0.00000 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00001 -2.83370 D68 0.50813 0.00000 0.00000 0.00001 0.00001 0.50813 D69 0.50613 0.00000 0.00000 0.00000 0.00001 0.50614 D70 -2.43523 0.00000 0.00000 0.00001 0.00001 -2.43522 D71 -0.27039 -0.00000 -0.00000 -0.00001 -0.00001 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00001 -0.00001 2.65592 D73 2.74661 0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11291 0.00000 -0.00000 0.00001 0.00001 -0.11291 D76 3.01544 0.00000 -0.00000 0.00001 0.00001 3.01545 D77 1.20664 -0.00000 -0.00000 0.00001 0.00001 1.20664 D78 -1.94819 -0.00000 -0.00000 0.00001 0.00001 -1.94819 D79 -2.73019 -0.00000 -0.00000 0.00001 0.00001 -2.73018 D80 0.39816 0.00000 -0.00000 0.00001 0.00001 0.39817 D81 0.00818 0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 -0.00000 0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 -0.00000 0.00000 0.00000 0.00324 D85 -3.05917 -0.00000 -0.00001 0.00000 -0.00000 -3.05918 D86 0.08374 -0.00000 -0.00001 -0.00000 -0.00001 0.08373 D87 0.08867 -0.00000 -0.00001 -0.00000 -0.00001 0.08866 D88 -3.05161 -0.00000 -0.00001 -0.00000 -0.00001 -3.05162 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01190 -0.00000 -0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13100 0.00000 -0.00000 0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 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 0.000011 0.000004 NO Predicted change in Energy=-6.923726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646387 5.301143 7.296651 2 9 0 -1.111856 7.921375 3.842719 3 9 0 3.888651 9.620263 3.883433 4 8 0 3.115094 5.624581 4.903702 5 1 0 3.257129 5.387647 3.965589 6 7 0 5.256339 7.457119 0.950218 7 7 0 4.349491 6.053203 2.457958 8 7 0 4.951247 7.088514 3.082094 9 7 0 2.054188 7.542689 8.479314 10 7 0 -0.390766 9.413283 15.446679 11 6 0 4.555703 6.320196 1.180927 12 6 0 5.483437 7.914730 2.169784 13 6 0 4.939476 7.173653 4.534492 14 6 0 3.539709 6.927064 5.063236 15 6 0 2.419466 8.005463 4.927346 16 6 0 1.063560 7.509359 4.595190 17 6 0 0.117140 8.360169 4.154985 18 6 0 0.345657 9.791494 4.256685 19 6 0 1.633298 10.180015 4.202790 20 6 0 2.658820 9.344513 4.365252 21 6 0 3.075388 7.577886 6.296568 22 6 0 2.296046 6.917891 7.364747 23 6 0 1.008684 5.522727 8.872144 24 6 0 1.323618 6.765060 9.351149 25 6 0 0.953265 7.318337 10.667589 26 6 0 0.296661 6.535758 11.626974 27 6 0 -0.052241 7.069686 12.857081 28 6 0 0.257841 8.404619 13.144274 29 6 0 0.916836 9.196093 12.197419 30 6 0 1.260068 8.651441 10.969041 31 6 0 -0.101469 8.963292 14.419620 32 1 0 4.187672 5.672933 0.398134 33 1 0 6.011186 8.818573 2.437644 34 1 0 0.834442 6.458556 4.722444 35 1 0 -0.485750 10.427465 4.555548 36 1 0 3.702623 8.371882 6.689582 37 1 0 0.444525 4.734092 9.347999 38 1 0 0.058022 5.498506 11.418989 39 1 0 -0.559885 6.460602 13.596347 40 1 0 1.154705 10.228767 12.426658 41 1 0 1.769913 9.254987 10.227768 42 1 0 5.325962 8.148626 4.820307 43 1 0 5.584719 6.391748 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138402 0.000000 3 F 5.944123 5.281377 0.000000 4 O 2.826290 4.926262 4.195810 0.000000 5 H 3.701073 5.052020 4.280258 0.977940 0.000000 6 N 7.612962 7.009707 3.892752 4.855220 4.167975 7 N 5.593327 5.935818 3.868886 2.772925 1.977162 8 N 5.646174 6.167125 2.860247 2.972005 2.558036 9 N 2.567007 5.627189 5.366906 4.194003 5.144413 10 N 9.353216 11.721675 12.331460 11.738811 12.701508 11 C 6.848697 6.462981 4.317284 4.051948 3.210963 12 C 6.916542 6.804163 2.896339 4.281138 3.816741 13 C 4.688310 6.136469 2.741170 2.421634 2.518682 14 C 3.349094 4.910741 2.960915 1.379207 1.911670 15 C 3.677581 3.695095 2.419884 2.480535 2.911977 16 C 3.537485 2.338462 3.597729 2.802920 3.116056 17 C 4.643953 1.341820 3.985709 4.126954 4.327966 18 C 5.576428 2.406877 3.566713 5.044956 5.287275 19 C 5.777156 3.573090 2.345619 4.841382 5.065558 20 C 5.095779 4.064033 1.349322 3.786293 4.021752 21 C 2.868060 4.865426 3.264341 2.399387 3.203692 22 C 1.743722 5.002545 4.686016 2.898316 3.849623 23 C 1.714043 5.961990 7.069034 4.493982 5.398892 24 C 2.543265 6.132814 6.680382 4.928476 5.885575 25 C 3.989075 7.155923 7.742101 6.384725 7.345213 26 C 4.700822 8.031095 9.076287 7.346849 8.293331 27 C 6.077127 9.116298 10.127311 8.681969 9.635342 28 C 6.764194 9.414273 10.021165 9.154209 10.116625 29 C 6.302413 8.691462 8.839341 8.413462 9.367190 30 C 4.986000 7.546091 7.619311 7.027898 7.980535 31 C 8.197745 10.676016 11.285561 10.585177 11.547821 32 H 7.361107 6.708625 5.274291 4.631728 3.697842 33 H 7.418472 7.315526 2.690385 4.966928 4.657327 34 H 2.936903 2.588790 4.475324 2.435106 2.754830 35 H 6.191836 2.679668 4.498744 6.012902 6.305312 36 H 3.745140 5.611309 3.076935 3.328997 4.065004 37 H 2.444187 6.548986 8.099269 5.260864 6.108045 38 H 4.422163 8.039825 9.404637 7.197954 8.111704 39 H 6.774818 9.877844 11.140630 9.474518 10.415005 40 H 7.130232 9.173079 8.990630 9.035293 9.972277 41 H 4.923372 7.131056 6.698735 6.582935 7.508862 42 H 5.270646 6.515583 2.260379 3.356441 3.554380 43 H 4.715420 6.956762 3.797974 2.586351 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613902 6.142411 0.000000 10 N 15.680043 14.229092 13.668381 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811434 15.412541 12 C 1.322241 2.198673 1.340958 7.190850 14.595474 13 C 3.609401 2.432177 1.454939 4.901295 12.349221 14 C 4.488284 2.864760 2.437915 3.775626 11.377426 15 C 4.915900 3.692450 3.264302 3.600564 10.978877 16 C 5.555893 4.181566 4.192933 4.008600 11.112822 17 C 6.123512 5.110263 5.112416 4.808352 11.352065 18 C 6.363711 5.765494 5.467836 5.080039 11.220577 19 C 5.578513 5.239534 4.671416 5.041953 11.450317 20 C 4.687410 4.162795 3.462838 4.531849 11.493596 21 C 5.775343 4.322375 3.753822 2.410076 9.955272 22 C 7.085215 5.388960 5.041857 1.300434 8.874885 23 C 9.194637 7.251495 7.177756 2.308168 7.766556 24 C 9.301660 7.561662 7.250198 1.377874 6.863503 25 C 10.628406 8.974016 8.577670 2.459861 5.388406 26 C 11.808489 10.036390 9.746059 3.743070 4.831445 27 C 13.042412 11.338000 10.981148 4.881150 3.508998 28 C 13.212787 11.681956 11.180683 5.072637 2.595990 29 C 12.180100 10.794349 10.188597 4.225118 3.509229 30 C 10.852345 9.419868 8.847117 2.838785 4.832691 31 C 14.573930 13.090493 12.553256 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564649 16.168210 33 H 2.153088 3.226285 2.128823 7.333995 14.511156 34 H 5.897456 4.200925 4.476123 4.095997 11.191102 35 H 7.402226 6.849351 6.548328 5.492646 10.938662 36 H 6.015905 4.868403 4.027414 2.570610 9.722505 37 H 10.054410 8.028790 8.069413 3.351693 7.732169 38 H 11.851321 9.951103 9.796713 4.099397 5.634641 39 H 13.955146 12.179148 11.887657 5.847078 3.488646 40 H 12.498564 11.270180 10.563891 4.858561 3.489129 41 H 10.072756 8.790653 8.116350 2.463710 5.650720 42 H 3.931999 3.305297 2.070177 4.945704 12.132606 43 H 4.146391 2.796505 2.086430 5.127209 12.455678 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622931 1.516484 0.000000 15 C 4.630257 4.123142 2.682664 1.560883 0.000000 16 C 5.026565 5.057888 3.890901 2.586398 1.481530 17 C 5.719034 5.739040 4.980639 3.820039 2.454193 18 C 6.263759 5.854415 5.294661 4.365485 2.817868 19 C 5.707040 4.907973 4.480965 3.867359 2.423163 20 C 4.783783 3.852638 3.153199 2.665935 1.471834 21 C 5.472010 4.789834 2.596756 1.469787 1.577284 22 C 6.610817 6.175823 3.881169 2.616053 2.671884 23 C 8.507180 8.406350 6.082097 4.783935 4.869878 24 C 8.797545 8.378416 6.036685 4.829442 4.723295 25 C 10.196597 9.648359 7.316125 6.184785 5.964250 26 C 11.282986 10.873943 8.500937 7.331653 7.179926 27 C 12.574873 12.065494 9.705335 8.582917 8.358571 28 C 12.881696 12.164961 9.877314 8.846299 8.505872 29 C 11.953042 11.092754 8.887763 7.932498 7.518607 30 C 10.587874 9.788080 7.558129 6.561156 6.185755 31 C 14.280693 13.503671 11.239648 10.244331 9.867919 32 H 1.080353 3.137420 4.463948 4.874000 5.392681 33 H 3.152722 1.080370 2.872472 4.071822 4.445246 34 H 5.138994 5.499970 4.171090 2.766606 2.224231 35 H 7.326252 6.901949 6.326201 5.358627 3.800607 36 H 5.939902 4.879432 2.758617 2.181522 2.210481 37 H 9.280009 9.329194 7.023240 5.722629 5.843324 38 H 11.212591 10.991863 8.604127 7.386374 7.348651 39 H 13.428760 13.007789 10.623965 9.478304 9.295951 40 H 12.381848 11.370847 9.270625 8.414836 7.923534 41 H 9.910547 8.973163 6.840428 5.934963 5.484314 42 H 4.145062 2.665479 1.087030 2.177596 2.911987 43 H 3.901815 3.166323 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635686 3.734913 4.063572 3.637939 2.650374 22 C 3.088576 4.138885 4.660650 4.591150 3.875186 23 C 4.716148 5.576514 6.321743 6.624450 6.135232 24 C 4.820868 5.567772 6.005771 6.185744 5.770227 25 C 6.076405 6.648197 6.898216 7.102484 6.836210 26 C 7.140169 7.693589 8.057505 8.377691 8.136431 27 C 8.348483 8.798892 9.029584 9.349435 9.199775 28 C 8.633512 8.990500 8.995576 9.219222 9.149827 29 C 7.788485 8.125209 7.983483 8.086749 8.024922 30 C 6.478345 6.915380 6.869614 6.946797 6.785786 31 C 9.999532 10.284662 10.206424 10.434244 10.433352 32 H 5.545071 6.156655 6.827301 6.427598 5.617465 33 H 5.554102 6.156231 6.029403 4.912756 3.902645 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304130 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390900 4.382180 3.706155 2.727278 37 H 5.538458 6.342162 7.176948 7.585805 7.140508 38 H 7.184627 7.807583 8.355303 8.744801 8.444592 39 H 9.206319 9.654327 9.957115 10.338424 10.192651 40 H 8.290681 8.543347 8.221571 8.237927 8.248063 41 H 5.939031 6.356968 6.161994 6.097106 5.930199 42 H 4.315949 5.255400 5.274478 4.259535 2.958186 43 H 4.670284 5.864430 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100867 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488295 5.517893 4.955755 3.765188 2.422328 30 C 5.126393 4.131511 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297424 7.325426 9.051927 9.463194 10.891761 33 H 5.004948 6.456872 8.791497 8.601556 9.775749 34 H 2.958480 3.054347 4.257481 4.664563 6.008169 35 H 4.881901 5.286502 6.702446 6.299589 7.006746 36 H 1.085501 2.132697 4.487601 3.914778 4.949088 37 H 4.931515 3.482872 1.080120 2.213063 2.945922 38 H 6.298215 4.843582 2.718596 2.735297 2.162833 39 H 8.231058 6.870102 5.065384 4.654244 3.406311 40 H 6.949402 6.155283 5.899381 4.635143 3.406685 41 H 4.468921 3.733058 4.043136 2.677195 2.147317 42 H 2.751395 4.143582 6.477007 6.201737 7.348508 43 H 3.087605 4.117349 6.093126 6.141658 7.420866 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915170 13.234544 13.615057 12.741042 11.366022 33 H 11.059422 12.181478 12.161590 11.015812 9.766564 34 H 6.925872 8.205608 8.662959 7.960914 6.633994 35 H 8.109415 8.965381 8.855002 7.866493 6.880047 36 H 6.272939 7.337081 7.316464 6.227054 4.935382 37 H 2.908881 4.244459 5.283874 5.315235 4.317234 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615446 9.730309 9.748836 8.657907 7.388588 43 H 8.523345 9.739247 9.983636 9.070095 7.753117 31 32 33 34 35 31 C 0.000000 32 H 15.027484 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059068 5.528201 6.130959 0.000000 35 H 9.979549 7.856879 7.020273 4.186048 0.000000 36 H 8.635646 6.863083 4.858803 3.969497 5.130496 37 H 6.626128 9.746418 9.768506 4.951926 7.499834 38 H 4.586281 11.770458 11.275085 6.809423 8.467417 39 H 2.674206 14.048223 13.162661 8.982779 9.873072 40 H 2.674191 13.215139 11.196180 8.583238 8.042696 41 H 4.599868 10.737708 8.880589 6.245296 6.215851 42 H 11.057463 5.194264 2.568160 4.799965 6.248136 43 H 11.346115 4.809643 3.514656 4.755907 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626213 2.241140 0.000000 39 H 8.338188 4.694480 2.459335 0.000000 40 H 6.546293 6.338292 4.959182 4.301983 0.000000 41 H 4.127227 4.792613 4.296596 4.958213 2.482307 42 H 2.485812 7.482477 8.849685 10.701005 8.920927 43 H 3.241994 6.968879 8.559713 10.612506 9.504683 41 42 43 41 H 0.000000 42 H 6.565831 0.000000 43 H 7.118276 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970257250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1762 1266. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000130 -0.000000084 -0.000001046 2 9 0.000000294 0.000001528 -0.000000061 3 9 0.000000116 0.000001345 0.000001041 4 8 0.000000042 0.000000875 -0.000000735 5 1 0.000000159 0.000001257 -0.000000992 6 7 0.000000264 0.000002584 0.000000269 7 7 0.000000411 0.000001840 -0.000000523 8 7 0.000000240 0.000001687 0.000000124 9 7 -0.000000049 -0.000000737 -0.000000062 10 7 -0.000000483 -0.000003707 0.000000651 11 6 0.000000360 0.000002477 -0.000000510 12 6 0.000000281 0.000001921 0.000000239 13 6 0.000000229 0.000000928 -0.000000103 14 6 0.000000004 0.000000782 -0.000000213 15 6 0.000000167 0.000000945 -0.000000075 16 6 0.000000149 0.000001082 -0.000000058 17 6 0.000000088 0.000001106 0.000000266 18 6 0.000000156 0.000001117 0.000000796 19 6 0.000000534 0.000001396 0.000001174 20 6 0.000000245 0.000000925 0.000000847 21 6 0.000000052 0.000000288 0.000000227 22 6 -0.000000056 -0.000000248 -0.000000314 23 6 -0.000000158 -0.000000830 -0.000001065 24 6 -0.000000232 -0.000001061 -0.000000357 25 6 -0.000000237 -0.000001627 -0.000000215 26 6 -0.000000357 -0.000001979 -0.000000530 27 6 -0.000000348 -0.000002464 -0.000000386 28 6 -0.000000404 -0.000002649 0.000000343 29 6 -0.000000354 -0.000002430 0.000000670 30 6 -0.000000246 -0.000001709 0.000000447 31 6 -0.000000439 -0.000003308 0.000000297 32 1 0.000000384 0.000002794 -0.000000730 33 1 0.000000288 0.000001887 0.000000788 34 1 0.000000114 0.000001011 -0.000000587 35 1 0.000000177 0.000001171 0.000001033 36 1 0.000000028 0.000000056 0.000000476 37 1 -0.000000254 -0.000001008 -0.000001334 38 1 -0.000000360 -0.000001974 -0.000001086 39 1 -0.000000462 -0.000002871 -0.000000686 40 1 -0.000000278 -0.000002409 0.000001104 41 1 -0.000000167 -0.000001475 0.000000694 42 1 0.000000129 0.000000816 0.000000473 43 1 0.000000102 0.000000750 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000052 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 84 DE= -1.55D-11 DEPred=-6.92D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00007 0.00089 0.00285 0.00420 0.00776 Eigenvalues --- 0.01152 0.01486 0.01564 0.01697 0.01792 Eigenvalues --- 0.01814 0.01888 0.01992 0.02017 0.02080 Eigenvalues --- 0.02104 0.02146 0.02158 0.02184 0.02193 Eigenvalues --- 0.02205 0.02208 0.02222 0.02253 0.02379 Eigenvalues --- 0.02455 0.02514 0.02539 0.02580 0.02740 Eigenvalues --- 0.03266 0.03630 0.04376 0.05200 0.05738 Eigenvalues --- 0.05876 0.05974 0.06706 0.06716 0.07432 Eigenvalues --- 0.07891 0.08502 0.09121 0.09640 0.12222 Eigenvalues --- 0.12891 0.14365 0.15784 0.15907 0.15997 Eigenvalues --- 0.16004 0.16010 0.16044 0.16054 0.16152 Eigenvalues --- 0.16393 0.16977 0.18159 0.19790 0.21137 Eigenvalues --- 0.21992 0.22412 0.22834 0.22854 0.23657 Eigenvalues --- 0.23955 0.24241 0.24695 0.24847 0.24882 Eigenvalues --- 0.25121 0.26014 0.27167 0.27563 0.28411 Eigenvalues --- 0.28880 0.29827 0.30476 0.31649 0.32755 Eigenvalues --- 0.33247 0.33652 0.34329 0.34549 0.34925 Eigenvalues --- 0.35000 0.35216 0.35283 0.35361 0.35427 Eigenvalues --- 0.35466 0.35571 0.35605 0.35697 0.35921 Eigenvalues --- 0.36167 0.36180 0.37307 0.40377 0.42118 Eigenvalues --- 0.42548 0.43547 0.45808 0.46064 0.46647 Eigenvalues --- 0.46722 0.47715 0.48058 0.49491 0.50493 Eigenvalues --- 0.51017 0.51656 0.51928 0.52419 0.53721 Eigenvalues --- 0.55225 0.55670 0.56912 0.58956 0.61855 Eigenvalues --- 0.65168 0.67503 1.30174 Eigenvalue 1 is 7.04D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50052 0.49612 0.47933 0.47494 0.06234 D83 D90 D78 D76 D77 1 0.06133 0.05796 -0.05454 -0.05174 -0.05047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.15240859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83814 0.16186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00001 0.00001 2.94965 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 -0.00000 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-0.00000 -0.00001 -0.00001 3.06662 D55 -2.48407 -0.00000 -0.00000 -0.00002 -0.00002 -2.48409 D56 0.52023 -0.00000 -0.00000 -0.00001 -0.00001 0.52022 D57 1.22963 -0.00000 -0.00000 -0.00002 -0.00002 1.22961 D58 -2.04924 -0.00000 -0.00000 -0.00001 -0.00001 -2.04926 D59 -0.20644 -0.00000 -0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55848 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 -0.00000 -0.00001 -2.83370 D68 0.50813 -0.00000 -0.00000 -0.00001 -0.00001 0.50812 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00001 0.50613 D70 -2.43522 -0.00000 -0.00000 -0.00001 -0.00001 -2.43523 D71 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27039 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 0.00000 0.00000 0.00001 0.00001 2.74662 D74 -0.25212 -0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11291 -0.00000 -0.00000 -0.00003 -0.00003 -0.11293 D76 3.01545 -0.00000 -0.00000 -0.00002 -0.00003 3.01542 D77 1.20664 -0.00000 -0.00000 -0.00002 -0.00002 1.20662 D78 -1.94819 -0.00000 -0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73018 -0.00000 -0.00000 -0.00002 -0.00002 -2.73021 D80 0.39817 -0.00000 -0.00000 -0.00002 -0.00002 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D82 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 -0.00000 -0.00000 -0.00000 0.00324 D85 -3.05918 0.00000 0.00000 -0.00002 -0.00002 -3.05919 D86 0.08373 0.00000 0.00000 -0.00002 -0.00002 0.08371 D87 0.08866 -0.00000 0.00000 -0.00002 -0.00002 0.08864 D88 -3.05162 -0.00000 0.00000 -0.00002 -0.00002 -3.05164 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D90 0.01190 -0.00000 0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 0.00000 0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 0.00000 0.00000 3.13891 D97 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000036 0.000004 NO Predicted change in Energy=-2.349123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646346 5.301160 7.296639 2 9 0 -1.111849 7.921347 3.842655 3 9 0 3.888648 9.620276 3.883458 4 8 0 3.115095 5.624585 4.903709 5 1 0 3.257150 5.387643 3.965602 6 7 0 5.256334 7.457127 0.950231 7 7 0 4.349533 6.053185 2.457977 8 7 0 4.951252 7.088520 3.082109 9 7 0 2.054178 7.542694 8.479316 10 7 0 -0.390707 9.413263 15.446712 11 6 0 4.555738 6.320180 1.180945 12 6 0 5.483413 7.914751 2.169795 13 6 0 4.939472 7.173665 4.534506 14 6 0 3.539703 6.927069 5.063242 15 6 0 2.419454 8.005465 4.927337 16 6 0 1.063556 7.509351 4.595166 17 6 0 0.117139 8.360152 4.154937 18 6 0 0.345645 9.791478 4.256625 19 6 0 1.633284 10.180013 4.202754 20 6 0 2.658806 9.344515 4.365244 21 6 0 3.075368 7.577896 6.296566 22 6 0 2.296024 6.917901 7.364743 23 6 0 1.008651 5.522742 8.872136 24 6 0 1.323602 6.765068 9.351149 25 6 0 0.953263 7.318340 10.667595 26 6 0 0.296636 6.535767 11.626969 27 6 0 -0.052251 7.069690 12.857084 28 6 0 0.257869 8.404610 13.144294 29 6 0 0.916887 9.196077 12.197448 30 6 0 1.260104 8.651431 10.969064 31 6 0 -0.101425 8.963276 14.419647 32 1 0 4.187732 5.672899 0.398155 33 1 0 6.011129 8.818614 2.437652 34 1 0 0.834442 6.458549 4.722428 35 1 0 -0.485776 10.427446 4.555458 36 1 0 3.702595 8.371896 6.689581 37 1 0 0.444488 4.734109 9.347989 38 1 0 0.057966 5.498525 11.418971 39 1 0 -0.559913 6.460611 13.596342 40 1 0 1.154786 10.228741 12.426701 41 1 0 1.769966 9.254971 10.227798 42 1 0 5.325950 8.148640 4.820322 43 1 0 5.584717 6.391764 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944113 5.281382 0.000000 4 O 2.826294 4.926257 4.195813 0.000000 5 H 3.701078 5.052022 4.280271 0.977940 0.000000 6 N 7.612955 7.009663 3.892762 4.855214 4.167968 7 N 5.593336 5.935829 3.868921 2.772930 1.977164 8 N 5.646178 6.167109 2.860258 2.972004 2.558032 9 N 2.567007 5.627231 5.366892 4.194002 5.144415 10 N 9.353217 11.721775 12.331447 11.738809 12.701511 11 C 6.848698 6.462969 4.317316 4.051947 3.210960 12 C 6.916536 6.804116 2.896331 4.281131 3.816733 13 C 4.688318 6.136463 2.741168 2.421634 2.518677 14 C 3.349096 4.910739 2.960914 1.379206 1.911671 15 C 3.677574 3.695093 2.419882 2.480537 2.911986 16 C 3.537471 2.338461 3.597732 2.802919 3.116063 17 C 4.643941 1.341820 3.985711 4.126951 4.327970 18 C 5.576420 2.406876 3.566712 5.044955 5.287279 19 C 5.777152 3.573093 2.345618 4.841386 5.065569 20 C 5.095769 4.064031 1.349323 3.786294 4.021761 21 C 2.868060 4.865432 3.264327 2.399386 3.203693 22 C 1.743722 5.002561 4.686004 2.898316 3.849625 23 C 1.714043 5.962005 7.069022 4.493983 5.398896 24 C 2.543266 6.132855 6.680368 4.928476 5.885578 25 C 3.989075 7.155985 7.742087 6.384724 7.345216 26 C 4.700823 8.031140 9.076272 7.346849 8.293334 27 C 6.077127 9.116359 10.127296 8.681968 9.635345 28 C 6.764195 9.414359 10.021152 9.154208 10.116628 29 C 6.302414 8.691564 8.839329 8.413460 9.367193 30 C 4.986001 7.546184 7.619299 7.027896 7.980538 31 C 8.197746 10.676110 11.285548 10.585175 11.547824 32 H 7.361108 6.708625 5.274331 4.631728 3.697841 33 H 7.418461 7.315459 2.690343 4.966918 4.657317 34 H 2.936886 2.588789 4.475329 2.435105 2.754839 35 H 6.191835 2.679661 4.498743 6.012904 6.305318 36 H 3.745143 5.611315 3.076913 3.328996 4.065003 37 H 2.444187 6.548998 8.099257 5.260867 6.108050 38 H 4.422163 8.039845 9.404622 7.197956 8.111707 39 H 6.774819 9.877894 11.140614 9.474518 10.415008 40 H 7.130233 9.173197 8.990619 9.035291 9.972280 41 H 4.923372 7.131162 6.698724 6.582932 7.508865 42 H 5.270652 6.515578 2.260368 3.356440 3.554376 43 H 4.715436 6.956757 3.797970 2.586352 2.717165 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182190 6.613911 6.142407 0.000000 10 N 15.680035 14.229098 13.668371 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190837 14.595457 13 C 3.609401 2.432175 1.454939 4.901289 12.349204 14 C 4.488278 2.864769 2.437914 3.775624 11.377422 15 C 4.915886 3.692471 3.264300 3.600574 10.978896 16 C 5.555868 4.181584 4.192926 4.008623 11.112867 17 C 6.123473 5.110277 5.112403 4.808389 11.352142 18 C 6.363670 5.765509 5.467823 5.080082 11.220665 19 C 5.578486 5.239558 4.671411 5.041981 11.450372 20 C 4.687398 4.162821 3.462839 4.531856 11.493615 21 C 5.775335 4.322384 3.753820 2.410075 9.955271 22 C 7.085208 5.388969 5.041856 1.300434 8.874884 23 C 9.194630 7.251503 7.177756 2.308168 7.766557 24 C 9.301653 7.561670 7.250196 1.377874 6.863504 25 C 10.628398 8.974023 8.577665 2.459861 5.388406 26 C 11.808482 10.036398 9.746057 3.743071 4.831445 27 C 13.042404 11.338007 10.981144 4.881150 3.508998 28 C 13.212779 11.681964 11.180676 5.072637 2.595990 29 C 12.180092 10.794357 10.188588 4.225117 3.509229 30 C 10.852337 9.419876 8.847108 2.838784 4.832690 31 C 14.573923 13.090500 12.553247 6.477052 1.158031 32 H 2.151782 2.100872 3.128986 8.564657 16.168225 33 H 2.153087 3.226285 2.128823 7.333971 14.511125 34 H 5.897436 4.200943 4.476119 4.096014 11.191139 35 H 7.402181 6.849365 6.548317 5.492705 10.938785 36 H 6.015899 4.868411 4.027413 2.570604 9.722495 37 H 10.054403 8.028799 8.069414 3.351693 7.732170 38 H 11.851315 9.951111 9.796714 4.099398 5.634642 39 H 13.955138 12.179156 11.887654 5.847079 3.488646 40 H 12.498556 11.270188 10.563880 4.858560 3.489128 41 H 10.072748 8.790661 8.116339 2.463708 5.650719 42 H 3.932002 3.305298 2.070178 4.945696 12.132585 43 H 4.146395 2.796490 2.086429 5.127201 12.455651 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481674 2.537113 0.000000 14 C 4.058678 3.622922 1.516484 0.000000 15 C 4.630264 4.123120 2.682666 1.560886 0.000000 16 C 5.026566 5.057857 3.890898 2.586397 1.481529 17 C 5.719027 5.738996 4.980635 3.820038 2.454192 18 C 6.263752 5.854368 5.294659 4.365487 2.817868 19 C 5.707046 4.907936 4.480967 3.867365 2.423168 20 C 4.783796 3.852613 3.153201 2.665937 1.471833 21 C 5.472012 4.789822 2.596756 1.469786 1.577284 22 C 6.610819 6.175812 3.881169 2.616053 2.671887 23 C 8.507181 8.406342 6.082099 4.783935 4.869878 24 C 8.797548 8.378404 6.036681 4.829441 4.723303 25 C 10.196601 9.648346 7.316118 6.184783 5.964262 26 C 11.282989 10.873932 8.500934 7.331652 7.179933 27 C 12.574877 12.065482 9.705329 8.582916 8.358581 28 C 12.881701 12.164946 9.877301 8.846297 8.505889 29 C 11.953048 11.092736 8.887746 7.932494 7.518629 30 C 10.587880 9.788063 7.558113 6.561153 6.185776 31 C 14.280698 13.503655 11.239633 10.244328 9.867937 32 H 1.080353 3.137419 4.463946 4.874005 5.392695 33 H 3.152721 1.080370 2.872474 4.071807 4.445208 34 H 5.138997 5.499945 4.171088 2.766605 2.224231 35 H 7.326242 6.901902 6.326203 5.358634 3.800611 36 H 5.939904 4.879423 2.758618 2.181522 2.210481 37 H 9.280011 9.329187 7.023243 5.722630 5.843323 38 H 11.212593 10.991856 8.604130 7.386374 7.348652 39 H 13.428763 13.007778 10.623961 9.478303 9.295959 40 H 12.381856 11.370827 9.270603 8.414832 7.923560 41 H 9.910553 8.973143 6.840408 5.934959 5.484340 42 H 4.145064 2.665482 1.087029 2.177596 2.911988 43 H 3.901807 3.166334 1.093322 2.117278 3.552914 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758806 2.369151 1.346059 0.000000 20 C 2.442440 2.733729 2.358450 1.332725 0.000000 21 C 2.635687 3.734919 4.063581 3.637948 2.650372 22 C 3.088583 4.138899 4.660668 4.591163 3.875186 23 C 4.716153 5.576527 6.321758 6.624459 6.135229 24 C 4.820887 5.567806 6.005809 6.185767 5.770231 25 C 6.076433 6.648247 6.898272 7.102518 6.836219 26 C 7.140188 7.693625 8.057545 8.377716 8.136434 27 C 8.348509 8.798939 9.029637 9.349468 9.199783 28 C 8.633551 8.990568 8.995653 9.219271 9.149844 29 C 7.788533 8.125291 7.983577 8.086809 8.024945 30 C 6.478391 6.915456 6.869700 6.946853 6.785807 31 C 9.999575 10.284736 10.206508 10.434297 10.433371 32 H 5.545082 6.156660 6.827306 6.427616 5.617488 33 H 5.554055 6.156166 6.029331 4.912690 3.902596 34 H 1.082993 2.110133 3.400634 3.841550 3.432883 35 H 3.304131 2.190349 1.088585 2.162415 3.331264 36 H 3.477799 4.390906 4.382192 3.706163 2.727275 37 H 5.538460 6.342171 7.176959 7.585812 7.140504 38 H 7.184632 7.807599 8.355322 8.744812 8.444588 39 H 9.206338 9.654366 9.957160 10.338450 10.192655 40 H 8.290738 8.543443 8.221682 8.237999 8.248092 41 H 5.939086 6.357057 6.162097 6.097174 5.930227 42 H 4.315946 5.255396 5.274477 4.259536 2.958187 43 H 4.670283 5.864427 6.283179 5.523950 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100867 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975218 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297430 7.325431 9.051931 9.463201 10.891771 33 H 5.004927 6.456853 8.791481 8.601535 9.775725 34 H 2.958479 3.054351 4.257483 4.664578 6.008192 35 H 4.881919 5.286530 6.702472 6.299644 7.006825 36 H 1.085501 2.132695 4.487600 3.914773 4.949081 37 H 4.931514 3.482872 1.080120 2.213062 2.945922 38 H 6.298216 4.843583 2.718595 2.735298 2.162834 39 H 8.231058 6.870103 5.065384 4.654244 3.406311 40 H 6.949401 6.155283 5.899383 4.635143 3.406685 41 H 4.468919 3.733057 4.043137 2.677195 2.147317 42 H 2.751394 4.143580 6.477006 6.201731 7.348497 43 H 3.087608 4.117351 6.093131 6.141652 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615070 12.741057 11.366036 33 H 11.059402 12.181456 12.161562 11.015780 9.766534 34 H 6.925886 8.205629 8.662991 7.960954 6.634032 35 H 8.109476 8.965459 8.855110 7.866623 6.880165 36 H 6.272936 7.337077 7.316456 6.227041 4.935370 37 H 2.908879 4.244458 5.283874 5.315236 4.317235 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730299 9.748820 8.657885 7.388568 43 H 8.523340 9.739237 9.983615 9.070066 7.753091 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451856 4.168915 0.000000 34 H 10.059104 5.528213 6.130922 0.000000 35 H 9.979666 7.856879 7.020201 4.186048 0.000000 36 H 8.635636 6.863089 4.858785 3.969496 5.130519 37 H 6.626129 9.746422 9.768492 4.951926 7.499855 38 H 4.586280 11.770461 11.275072 6.809424 8.467451 39 H 2.674205 14.048230 13.162642 8.982794 9.873138 40 H 2.674191 13.215157 11.196144 8.583286 8.042847 41 H 4.599868 10.737724 8.880554 6.245341 6.215988 42 H 11.057444 5.194265 2.568161 4.799963 6.248141 43 H 11.346091 4.809632 3.514675 4.755907 7.299900 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626214 2.241137 0.000000 39 H 8.338185 4.694479 2.459335 0.000000 40 H 6.546278 6.338294 4.959181 4.301982 0.000000 41 H 4.127209 4.792614 4.296595 4.958213 2.482307 42 H 2.485811 7.482478 8.849686 10.700998 8.920899 43 H 3.241997 6.968886 8.559719 10.612501 9.504647 41 42 43 41 H 0.000000 42 H 6.565805 0.000000 43 H 7.118242 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277742 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961352364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000017 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000000035 -0.000000963 2 9 0.000000117 0.000001387 -0.000000104 3 9 0.000000292 0.000001192 0.000000988 4 8 -0.000000014 0.000000751 -0.000000895 5 1 0.000000091 0.000001204 -0.000000976 6 7 0.000000262 0.000002293 0.000000351 7 7 0.000000152 0.000001974 -0.000000623 8 7 0.000000296 0.000001555 -0.000000141 9 7 -0.000000107 -0.000000717 -0.000000084 10 7 -0.000000541 -0.000003772 0.000000560 11 6 0.000000223 0.000002254 -0.000000681 12 6 0.000000547 0.000002342 0.000000708 13 6 0.000000047 0.000000977 0.000000169 14 6 0.000000135 0.000001428 -0.000000162 15 6 0.000000097 0.000000284 0.000000336 16 6 0.000000146 0.000001002 -0.000000175 17 6 0.000000342 0.000001521 0.000000153 18 6 0.000000371 0.000001422 0.000000930 19 6 -0.000000164 0.000000588 0.000001205 20 6 0.000000483 0.000001711 0.000000591 21 6 0.000000124 0.000000237 0.000000276 22 6 -0.000000019 -0.000000140 -0.000000488 23 6 -0.000000276 -0.000000866 -0.000000789 24 6 -0.000000223 -0.000001134 -0.000000491 25 6 -0.000000249 -0.000001670 -0.000000169 26 6 -0.000000374 -0.000002032 -0.000000484 27 6 -0.000000369 -0.000002647 -0.000000508 28 6 -0.000000419 -0.000002728 0.000000230 29 6 -0.000000304 -0.000002319 0.000000613 30 6 -0.000000218 -0.000001698 0.000000415 31 6 -0.000000376 -0.000003094 0.000000558 32 1 0.000000343 0.000002815 -0.000000751 33 1 0.000000372 0.000001858 0.000000750 34 1 0.000000115 0.000000953 -0.000000591 35 1 0.000000315 0.000001127 0.000001117 36 1 0.000000042 0.000000053 0.000000373 37 1 -0.000000272 -0.000001062 -0.000001386 38 1 -0.000000356 -0.000001951 -0.000001068 39 1 -0.000000478 -0.000002904 -0.000000671 40 1 -0.000000284 -0.000002376 0.000001079 41 1 -0.000000179 -0.000001428 0.000000722 42 1 0.000000240 0.000000858 0.000000425 43 1 0.000000054 0.000000787 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003772 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 0.000000380 RMS 0.000000089 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 85 DE= 2.82D-11 DEPred=-2.35D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00012 0.00093 0.00244 0.00370 0.00832 Eigenvalues --- 0.01213 0.01508 0.01559 0.01713 0.01757 Eigenvalues --- 0.01814 0.01892 0.01991 0.02017 0.02081 Eigenvalues --- 0.02105 0.02146 0.02159 0.02179 0.02186 Eigenvalues --- 0.02206 0.02215 0.02224 0.02254 0.02381 Eigenvalues --- 0.02484 0.02526 0.02534 0.02560 0.02738 Eigenvalues --- 0.03277 0.03606 0.04288 0.05182 0.05733 Eigenvalues --- 0.05859 0.05951 0.06722 0.06769 0.07439 Eigenvalues --- 0.08006 0.08521 0.09145 0.10090 0.12349 Eigenvalues --- 0.12843 0.14020 0.15756 0.15880 0.15974 Eigenvalues --- 0.15996 0.16004 0.16017 0.16043 0.16171 Eigenvalues --- 0.16435 0.16921 0.18107 0.19587 0.21111 Eigenvalues --- 0.21981 0.22320 0.22752 0.22877 0.23702 Eigenvalues --- 0.23933 0.24189 0.24663 0.24674 0.24803 Eigenvalues --- 0.25071 0.26012 0.26942 0.27570 0.28380 Eigenvalues --- 0.29480 0.29989 0.30676 0.31726 0.32667 Eigenvalues --- 0.33292 0.34205 0.34320 0.34558 0.34970 Eigenvalues --- 0.35002 0.35194 0.35268 0.35358 0.35428 Eigenvalues --- 0.35468 0.35560 0.35611 0.35696 0.35928 Eigenvalues --- 0.36163 0.36256 0.37650 0.40208 0.42079 Eigenvalues --- 0.42546 0.43229 0.45659 0.45810 0.46089 Eigenvalues --- 0.46611 0.47583 0.48034 0.48592 0.49825 Eigenvalues --- 0.50729 0.51614 0.52012 0.52316 0.53619 Eigenvalues --- 0.54775 0.55302 0.56999 0.58879 0.61735 Eigenvalues --- 0.65046 0.68045 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.08280038D-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= 1.19647794D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00020529 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 0.00000 -0.00002 -0.00002 2.94963 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79968 0.00000 0.00000 0.00001 0.00001 2.79969 R24 2.78136 0.00000 0.00000 0.00001 0.00001 2.78137 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00001 0.00001 2.74581 R29 2.54368 -0.00000 0.00000 -0.00001 -0.00001 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00001 -0.00001 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10850 A26 2.03198 0.00000 0.00000 0.00001 0.00001 2.03199 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94751 -0.00000 0.00000 -0.00001 -0.00001 1.94750 A29 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10968 -0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08170 A37 2.01748 -0.00000 0.00000 -0.00001 -0.00001 2.01746 A38 2.06530 0.00000 0.00000 0.00001 0.00001 2.06531 A39 2.18092 -0.00000 0.00000 0.00001 0.00001 2.18093 A40 2.15347 0.00000 0.00000 0.00002 0.00002 2.15349 A41 2.06067 0.00000 0.00000 0.00001 0.00001 2.06068 A42 2.12904 0.00000 0.00000 0.00001 0.00001 2.12905 A43 2.08493 -0.00000 0.00000 -0.00002 -0.00002 2.08491 A44 2.18385 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2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 -0.00001 -0.00001 -0.00909 D4 3.13157 -0.00000 0.00000 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D23 2.30576 0.00000 0.00000 0.00003 0.00003 2.30579 D24 0.15250 0.00000 0.00000 0.00004 0.00004 0.15253 D25 -1.92447 0.00000 0.00000 0.00004 0.00004 -1.92444 D26 -0.00556 -0.00000 0.00000 0.00001 0.00001 -0.00555 D27 -3.13535 0.00000 0.00000 0.00001 0.00001 -3.13534 D28 -0.00174 0.00000 0.00000 -0.00001 -0.00001 -0.00175 D29 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D30 1.20775 -0.00000 0.00000 -0.00001 -0.00001 1.20774 D31 -1.29209 0.00000 0.00000 -0.00002 -0.00002 -1.29210 D32 -2.59616 -0.00000 0.00000 -0.00002 -0.00002 -2.59618 D33 -2.96645 -0.00000 0.00000 -0.00001 -0.00001 -2.96646 D34 0.81690 0.00000 0.00000 -0.00002 -0.00002 0.81688 D35 -0.48718 -0.00000 0.00000 -0.00002 -0.00002 -0.48720 D36 -0.86417 0.00000 0.00000 -0.00001 -0.00001 -0.86418 D37 2.91917 0.00000 0.00000 -0.00002 -0.00002 2.91915 D38 1.61510 -0.00000 0.00000 -0.00002 -0.00002 1.61508 D39 -0.03995 0.00000 0.00000 0.00001 0.00001 -0.03995 D40 -2.56014 0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45097 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0.00002 -0.20643 D60 -2.55848 -0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 -0.00001 -0.00001 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00001 0.00001 -0.20998 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00001 0.00001 2.91644 D67 -2.83370 0.00000 0.00000 0.00002 0.00002 -2.83369 D68 0.50812 0.00000 0.00000 0.00003 0.00003 0.50815 D69 0.50613 0.00000 0.00000 0.00001 0.00001 0.50614 D70 -2.43523 0.00000 0.00000 0.00002 0.00002 -2.43521 D71 -0.27039 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D72 2.65593 -0.00000 0.00000 -0.00002 -0.00002 2.65591 D73 2.74662 -0.00000 0.00000 -0.00003 -0.00003 2.74659 D74 -0.25212 0.00000 0.00000 -0.00001 -0.00001 -0.25213 D75 -0.11293 0.00000 0.00000 -0.00003 -0.00003 -0.11296 D76 3.01542 0.00000 0.00000 -0.00003 -0.00003 3.01539 D77 1.20662 0.00000 0.00000 -0.00004 -0.00004 1.20658 D78 -1.94821 -0.00000 0.00000 -0.00004 -0.00004 -1.94825 D79 -2.73021 0.00000 0.00000 -0.00003 -0.00003 -2.73024 D80 0.39815 0.00000 0.00000 -0.00003 -0.00003 0.39812 D81 0.00818 -0.00000 0.00000 0.00001 0.00001 0.00820 D82 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 0.00000 0.00005 0.00005 -3.13231 D84 0.00324 0.00000 0.00000 0.00003 0.00003 0.00327 D85 -3.05919 0.00000 0.00000 0.00036 0.00036 -3.05884 D86 0.08371 0.00000 0.00000 0.00035 0.00035 0.08407 D87 0.08864 0.00000 0.00000 0.00037 0.00037 0.08901 D88 -3.05164 0.00000 0.00000 0.00037 0.00037 -3.05127 D89 -3.13540 0.00000 0.00000 0.00002 0.00002 -3.13538 D90 0.01190 0.00000 0.00000 0.00004 0.00004 0.01194 D91 0.00489 -0.00000 0.00000 0.00002 0.00002 0.00491 D92 -3.13100 -0.00000 0.00000 0.00005 0.00005 -3.13096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00397 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D95 -0.00380 -0.00000 0.00000 -0.00002 -0.00002 -0.00382 D96 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13889 D97 -0.00249 0.00000 0.00000 -0.00001 -0.00001 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 0.00000 -0.00004 -0.00004 3.13345 D100 -0.00538 0.00000 0.00000 -0.00002 -0.00002 -0.00540 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14104 D103 3.13784 0.00000 0.00000 -0.00002 -0.00002 3.13782 D104 -0.00217 -0.00000 0.00000 -0.00001 -0.00001 -0.00218 D105 0.00211 -0.00000 0.00000 0.00001 0.00001 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14064 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001168 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-7.091340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646193 5.301211 7.296577 2 9 0 -1.111851 7.921539 3.842653 3 9 0 3.888704 9.620243 3.883400 4 8 0 3.115018 5.624585 4.903684 5 1 0 3.257074 5.387646 3.965576 6 7 0 5.256441 7.457034 0.950259 7 7 0 4.349509 6.053152 2.457981 8 7 0 4.951272 7.088453 3.082128 9 7 0 2.054158 7.542693 8.479307 10 7 0 -0.390680 9.413214 15.446736 11 6 0 4.555769 6.320130 1.180954 12 6 0 5.483512 7.914648 2.169828 13 6 0 4.939458 7.173605 4.534525 14 6 0 3.539669 6.927056 5.063229 15 6 0 2.419467 8.005485 4.927316 16 6 0 1.063546 7.509432 4.595131 17 6 0 0.117156 8.360284 4.154944 18 6 0 0.345720 9.791601 4.256683 19 6 0 1.633374 10.180069 4.202798 20 6 0 2.658871 9.344535 4.365237 21 6 0 3.075341 7.577890 6.296555 22 6 0 2.295963 6.917913 7.364717 23 6 0 1.008520 5.522789 8.872084 24 6 0 1.323550 6.765082 9.351127 25 6 0 0.953246 7.318337 10.667589 26 6 0 0.296965 6.535646 11.627101 27 6 0 -0.051914 7.069558 12.857223 28 6 0 0.257878 8.404581 13.144303 29 6 0 0.916565 9.196164 12.197323 30 6 0 1.259773 8.651530 10.968931 31 6 0 -0.101404 8.963237 14.419665 32 1 0 4.187748 5.672870 0.398154 33 1 0 6.011274 8.818481 2.437698 34 1 0 0.834397 6.458632 4.722349 35 1 0 -0.485663 10.427593 4.555568 36 1 0 3.702592 8.371864 6.689585 37 1 0 0.444284 4.734192 9.347913 38 1 0 0.058584 5.498315 11.419211 39 1 0 -0.559305 6.460388 13.596592 40 1 0 1.154215 10.228907 12.426478 41 1 0 1.769380 9.255158 10.227560 42 1 0 5.325958 8.148571 4.820342 43 1 0 5.584671 6.391688 4.943985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138337 0.000000 3 F 5.944129 5.281363 0.000000 4 O 2.826297 4.926277 4.195813 0.000000 5 H 3.701078 5.052051 4.280256 0.977940 0.000000 6 N 7.612963 7.009768 3.892749 4.855216 4.167970 7 N 5.593330 5.935877 3.868889 2.772923 1.977159 8 N 5.646181 6.167162 2.860253 2.972003 2.558033 9 N 2.567007 5.627228 5.366949 4.194001 5.144415 10 N 9.353209 11.721771 12.331534 11.738806 12.701509 11 C 6.848698 6.463054 4.317283 4.051945 3.210958 12 C 6.916547 6.804204 2.896341 4.281135 3.816737 13 C 4.688324 6.136483 2.741183 2.421636 2.518684 14 C 3.349099 4.910747 2.960925 1.379208 1.911671 15 C 3.677560 3.695097 2.419888 2.480531 2.911977 16 C 3.537446 2.338462 3.597722 2.802925 3.116068 17 C 4.643892 1.341820 3.985700 4.126964 4.327992 18 C 5.576360 2.406879 3.566712 5.044962 5.287300 19 C 5.777101 3.573083 2.345620 4.841379 5.065570 20 C 5.095757 4.064032 1.349322 3.786294 4.021759 21 C 2.868061 4.865419 3.264366 2.399388 3.203695 22 C 1.743723 5.002538 4.686041 2.898316 3.849625 23 C 1.714044 5.961975 7.069057 4.493985 5.398896 24 C 2.543264 6.132850 6.680419 4.928472 5.885576 25 C 3.989072 7.155992 7.742151 6.384720 7.345214 26 C 4.700818 8.031382 9.076356 7.346822 8.293318 27 C 6.077122 9.116568 10.127387 8.681947 9.635332 28 C 6.764187 9.414360 10.021231 9.154203 10.116625 29 C 6.302407 8.691355 8.839387 8.413474 9.367201 30 C 4.985994 7.545947 7.619346 7.027912 7.980547 31 C 8.197738 10.676109 11.285632 10.585172 11.547822 32 H 7.361105 6.708713 5.274289 4.631725 3.697838 33 H 7.418478 7.315553 2.690387 4.966926 4.657323 34 H 2.936884 2.588791 4.475311 2.435108 2.754828 35 H 6.191747 2.679676 4.498745 6.012900 6.305334 36 H 3.745147 5.611298 3.076973 3.328998 4.065006 37 H 2.444193 6.548940 8.099286 5.260874 6.108056 38 H 4.422157 8.040284 9.404710 7.197905 8.111675 39 H 6.774814 9.878238 11.140717 9.474485 10.414989 40 H 7.130225 9.172842 8.990666 9.035317 9.972296 41 H 4.923366 7.130713 6.698746 6.582967 7.508883 42 H 5.270661 6.515581 2.260393 3.356442 3.554380 43 H 4.715446 6.956779 3.797988 2.586360 2.717185 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182207 6.613905 6.142405 0.000000 10 N 15.680066 14.229096 13.668376 7.617161 0.000000 11 C 1.355253 1.320839 2.088350 7.811445 15.412562 12 C 1.322241 2.198673 1.340958 7.190851 14.595483 13 C 3.609400 2.432178 1.454939 4.901274 12.349193 14 C 4.488285 2.864763 2.437915 3.775625 11.377427 15 C 4.915913 3.692463 3.264307 3.600593 10.978927 16 C 5.555916 4.181592 4.192948 4.008646 11.112898 17 C 6.123570 5.110318 5.112451 4.808383 11.352142 18 C 6.363790 5.765558 5.467878 5.080050 11.220640 19 C 5.578579 5.239582 4.671449 5.041959 11.450372 20 C 4.687441 4.162822 3.462856 4.531875 11.493655 21 C 5.775351 4.322382 3.753825 2.410075 9.955276 22 C 7.085221 5.388964 5.041857 1.300434 8.874886 23 C 9.194642 7.251498 7.177757 2.308169 7.766545 24 C 9.301667 7.561662 7.250192 1.377874 6.863500 25 C 10.628415 8.974016 8.577661 2.459861 5.388404 26 C 11.808485 10.036368 9.746011 3.743058 4.831445 27 C 13.042414 11.337983 10.981107 4.881142 3.508997 28 C 13.212804 11.681958 11.180676 5.072639 2.595990 29 C 12.180129 10.794370 10.188625 4.225130 3.509229 30 C 10.852371 9.419889 8.847148 2.838801 4.832690 31 C 14.573951 13.090497 12.553250 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564665 16.168240 33 H 2.153088 3.226285 2.128824 7.333992 14.511161 34 H 5.897452 4.200928 4.476121 4.096064 11.191195 35 H 7.402313 6.849416 6.548369 5.492637 10.938717 36 H 6.015914 4.868409 4.027418 2.570596 9.722498 37 H 10.054418 8.028799 8.069421 3.351693 7.732143 38 H 11.851298 9.951057 9.796627 4.099370 5.634645 39 H 13.955140 12.179120 11.887594 5.847066 3.488646 40 H 12.498605 11.270216 10.563946 4.858580 3.489128 41 H 10.072793 8.790692 8.116418 2.463742 5.650720 42 H 3.931997 3.305297 2.070176 4.945683 12.132580 43 H 4.146389 2.796507 2.086430 5.127166 12.455610 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058679 3.622931 1.516483 0.000000 15 C 4.630273 4.123149 2.682659 1.560876 0.000000 16 C 5.026595 5.057904 3.890905 2.586400 1.481532 17 C 5.719102 5.739081 4.980650 3.820042 2.454195 18 C 6.263843 5.854470 5.294669 4.365483 2.817869 19 C 5.707106 4.908020 4.480966 3.867350 2.423156 20 C 4.783817 3.852660 3.153200 2.665934 1.471836 21 C 5.472019 4.789840 2.596753 1.469789 1.577284 22 C 6.610824 6.175826 3.881164 2.616054 2.671889 23 C 8.507185 8.406354 6.082096 4.783938 4.869882 24 C 8.797553 8.378415 6.036666 4.829440 4.723319 25 C 10.196608 9.648359 7.316099 6.184782 5.964286 26 C 11.282989 10.873911 8.500845 7.331627 7.180012 27 C 12.574881 12.065469 9.705253 8.582897 8.358655 28 C 12.881713 12.164965 9.877286 8.846298 8.505917 29 C 11.953065 11.092788 8.887794 7.932517 7.518606 30 C 10.587894 9.788114 7.558169 6.561178 6.185740 31 C 14.280712 13.503678 11.239620 10.244332 9.867967 32 H 1.080353 3.137420 4.463949 4.874004 5.392700 33 H 3.152722 1.080371 2.872471 4.071822 4.445249 34 H 5.138995 5.499965 4.171090 2.766608 2.224234 35 H 7.326343 6.902006 6.326200 5.358617 3.800603 36 H 5.939911 4.879439 2.758614 2.181524 2.210483 37 H 9.280018 9.329203 7.023249 5.722638 5.843320 38 H 11.212580 10.991797 8.603978 7.386323 7.348767 39 H 13.428764 13.007746 10.623847 9.478273 9.296061 40 H 12.381878 11.370904 9.270699 8.414870 7.923503 41 H 9.910572 8.973226 6.840534 5.935006 5.484240 42 H 4.145062 2.665477 1.087030 2.177595 2.911976 43 H 3.901815 3.166321 1.093322 2.117279 3.552905 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416220 1.453018 0.000000 19 C 2.758792 2.369141 1.346055 0.000000 20 C 2.442441 2.733732 2.358457 1.332722 0.000000 21 C 2.635688 3.734902 4.063548 3.637915 2.650372 22 C 3.088585 4.138874 4.660623 4.591124 3.875188 23 C 4.716154 5.576496 6.321708 6.624420 6.135232 24 C 4.820909 5.567798 6.005775 6.185744 5.770248 25 C 6.076465 6.648251 6.898248 7.102507 6.836247 26 C 7.140344 7.693814 8.057710 8.377834 8.136531 27 C 8.348648 8.799104 9.029780 9.349576 9.199876 28 C 8.633583 8.990570 8.995629 9.219266 9.149879 29 C 7.788453 8.125122 7.983369 8.086675 8.024912 30 C 6.478289 6.915259 6.869463 6.946695 6.785758 31 C 9.999606 10.284737 10.206483 10.434295 10.433409 32 H 5.545107 6.156735 6.827398 6.427673 5.617503 33 H 5.554110 6.156257 6.029442 4.912790 3.902659 34 H 1.082993 2.110133 3.400637 3.841536 3.432882 35 H 3.304130 2.190356 1.088584 2.162414 3.331266 36 H 3.477800 4.390887 4.382151 3.706127 2.727276 37 H 5.538446 6.342120 7.176888 7.585758 7.140499 38 H 7.184888 7.807937 8.355631 8.745022 8.444730 39 H 9.206544 9.654632 9.957407 10.338629 10.192786 40 H 8.290583 8.543156 8.221341 8.237772 8.248012 41 H 5.938857 6.356674 6.161652 6.096862 5.930094 42 H 4.315944 5.255396 5.274469 4.259521 2.958175 43 H 4.670291 5.864441 6.283184 5.523942 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477826 0.000000 23 C 3.889542 2.424054 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865859 3.587783 2.539860 1.475225 0.000000 26 C 6.100850 4.723350 3.020317 2.507305 1.401419 27 C 7.285636 5.975211 4.404356 3.778534 2.422135 28 C 7.450716 6.306154 5.207692 4.267529 2.792414 29 C 6.488312 5.517902 4.955740 3.765186 2.422327 30 C 5.126411 4.131522 3.774774 2.485969 1.400774 31 C 8.831523 7.726772 6.621500 5.705476 4.230373 32 H 6.297435 7.325434 9.051934 9.463207 10.891779 33 H 5.004952 6.456874 8.791499 8.601552 9.775744 34 H 2.958495 3.054378 4.257513 4.664630 6.008252 35 H 4.881864 5.286456 6.702387 6.299573 7.006763 36 H 1.085500 2.132694 4.487600 3.914766 4.949073 37 H 4.931518 3.482875 1.080120 2.213059 2.945911 38 H 6.298179 4.843557 2.718609 2.735290 2.162831 39 H 8.231039 6.870091 5.065387 4.654241 3.406311 40 H 6.949429 6.155297 5.899364 4.635142 3.406684 41 H 4.468956 3.733078 4.043118 2.677196 2.147317 42 H 2.751392 4.143577 6.477007 6.201719 7.348481 43 H 3.087597 4.117336 6.093120 6.141618 7.420809 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915194 13.234571 13.615082 12.741061 11.366036 33 H 11.059376 12.181440 12.161590 11.015851 9.766605 34 H 6.926065 8.205788 8.663049 7.960909 6.633968 35 H 8.109645 8.965602 8.855044 7.866325 6.879838 36 H 6.272882 7.337034 7.316454 6.227085 4.935420 37 H 2.908889 4.244455 5.283851 5.315202 4.317204 38 H 1.084481 2.132813 3.385564 3.875007 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394476 3.874157 3.393451 2.147263 1.083373 42 H 8.615350 9.730222 9.748810 8.657946 7.388638 43 H 8.523180 9.739093 9.983570 9.070127 7.753167 31 32 33 34 35 31 C 0.000000 32 H 15.027512 0.000000 33 H 13.451889 4.168916 0.000000 34 H 10.059160 5.528205 6.130952 0.000000 35 H 9.979599 7.856987 7.020314 4.186051 0.000000 36 H 8.635637 6.863094 4.858809 3.969511 5.130451 37 H 6.626104 9.746427 9.768514 4.951942 7.499746 38 H 4.586284 11.770479 11.274999 6.809703 8.467797 39 H 2.674206 14.048255 13.162600 8.983017 9.873411 40 H 2.674190 13.215157 11.196251 8.583173 8.042381 41 H 4.599869 10.737715 8.880670 6.245167 6.215410 42 H 11.057437 5.194263 2.568157 4.799960 6.248118 43 H 11.346048 4.809644 3.514653 4.755913 7.299887 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.626118 2.241188 0.000000 39 H 8.338120 4.694487 2.459341 0.000000 40 H 6.546355 6.338253 4.959183 4.301983 0.000000 41 H 4.127321 4.792576 4.296594 4.958215 2.482308 42 H 2.485809 7.482488 8.849529 10.700880 8.921016 43 H 3.241981 6.968892 8.559457 10.612293 9.504782 41 42 43 41 H 0.000000 42 H 6.565956 0.000000 43 H 7.118431 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277735 0.0637779 0.0619031 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3952291024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000299 0.000203 -0.000136 Rot= 1.000000 -0.000004 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2032 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000139 -0.000000273 -0.000001091 2 9 0.000000139 0.000001410 -0.000000050 3 9 0.000000319 0.000001265 0.000001064 4 8 0.000000115 0.000000988 -0.000000680 5 1 0.000000142 0.000001360 -0.000000782 6 7 0.000000520 0.000002667 -0.000000163 7 7 0.000000218 0.000001921 -0.000000467 8 7 0.000000358 0.000001527 -0.000000169 9 7 -0.000000201 -0.000000632 0.000000089 10 7 -0.000000502 -0.000003633 0.000000764 11 6 0.000000448 0.000002642 -0.000000247 12 6 0.000000007 0.000001901 0.000000252 13 6 0.000000110 0.000001029 -0.000000044 14 6 0.000000331 0.000000187 -0.000000068 15 6 -0.000000072 0.000001622 0.000000153 16 6 0.000000384 0.000000906 -0.000000022 17 6 0.000000143 0.000001677 0.000000173 18 6 0.000000082 0.000000760 0.000000905 19 6 0.000000481 0.000001922 0.000000928 20 6 -0.000000039 0.000000455 0.000001020 21 6 0.000000074 -0.000000024 -0.000000268 22 6 -0.000000132 -0.000000251 -0.000000184 23 6 -0.000000103 -0.000000808 -0.000001143 24 6 -0.000000096 -0.000001009 -0.000000398 25 6 -0.000000234 -0.000001588 -0.000000261 26 6 -0.000000296 -0.000002059 -0.000000558 27 6 -0.000000441 -0.000002802 -0.000000353 28 6 -0.000000334 -0.000002628 0.000000168 29 6 -0.000000230 -0.000002202 0.000000591 30 6 -0.000000283 -0.000001740 0.000000375 31 6 -0.000000506 -0.000003306 0.000000407 32 1 0.000000376 0.000002837 -0.000000658 33 1 0.000000353 0.000001784 0.000000815 34 1 0.000000076 0.000001042 -0.000000525 35 1 0.000000222 0.000001090 0.000001026 36 1 0.000000061 0.000000027 0.000000415 37 1 -0.000000201 -0.000000926 -0.000001357 38 1 -0.000000420 -0.000001910 -0.000001025 39 1 -0.000000496 -0.000002876 -0.000000717 40 1 -0.000000242 -0.000002414 0.000001107 41 1 -0.000000181 -0.000001513 0.000000807 42 1 0.000000160 0.000000785 0.000000444 43 1 0.000000030 0.000000789 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 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 0.000000427 RMS 0.000000097 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 86 DE= 4.18D-11 DEPred=-7.09D-11 R=-5.90D-01 Trust test=-5.90D-01 RLast= 7.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00163 0.00239 0.00365 0.00827 Eigenvalues --- 0.01178 0.01497 0.01570 0.01698 0.01800 Eigenvalues --- 0.01814 0.01890 0.01993 0.02019 0.02082 Eigenvalues --- 0.02105 0.02146 0.02161 0.02180 0.02186 Eigenvalues --- 0.02206 0.02212 0.02229 0.02252 0.02379 Eigenvalues --- 0.02479 0.02516 0.02545 0.02568 0.02754 Eigenvalues --- 0.03251 0.03596 0.04275 0.05191 0.05711 Eigenvalues --- 0.05880 0.05968 0.06679 0.06727 0.07435 Eigenvalues --- 0.08158 0.08508 0.09179 0.09869 0.12392 Eigenvalues --- 0.12942 0.14271 0.15703 0.15887 0.15981 Eigenvalues --- 0.15998 0.16005 0.16023 0.16052 0.16180 Eigenvalues --- 0.16399 0.16978 0.18151 0.19753 0.21115 Eigenvalues --- 0.22005 0.22413 0.22752 0.22859 0.23754 Eigenvalues --- 0.23964 0.24231 0.24687 0.24736 0.24856 Eigenvalues --- 0.25083 0.26004 0.27334 0.27599 0.28429 Eigenvalues --- 0.29574 0.29922 0.30563 0.31713 0.32675 Eigenvalues --- 0.33145 0.33687 0.34310 0.34580 0.34948 Eigenvalues --- 0.35005 0.35206 0.35272 0.35361 0.35429 Eigenvalues --- 0.35467 0.35568 0.35635 0.35701 0.35922 Eigenvalues --- 0.36169 0.36203 0.37399 0.40237 0.42060 Eigenvalues --- 0.42545 0.43199 0.45786 0.45864 0.46467 Eigenvalues --- 0.46618 0.47853 0.48094 0.49463 0.49724 Eigenvalues --- 0.50698 0.51591 0.51984 0.52381 0.53450 Eigenvalues --- 0.54950 0.55239 0.56919 0.58943 0.61503 Eigenvalues --- 0.65039 0.67510 1.29939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.11675900D-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: 0.43644 0.56356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94963 0.00000 0.00001 0.00000 0.00001 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00001 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97948 0.00000 -0.00000 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-0.00003 3.06664 D55 -2.48404 -0.00000 -0.00003 -0.00000 -0.00003 -2.48407 D56 0.52026 -0.00000 -0.00002 -0.00000 -0.00002 0.52023 D57 1.22969 -0.00000 -0.00004 -0.00001 -0.00005 1.22964 D58 -2.04920 -0.00000 -0.00003 -0.00001 -0.00003 -2.04924 D59 -0.20643 0.00000 -0.00001 -0.00000 -0.00001 -0.20644 D60 -2.55847 0.00000 -0.00001 -0.00000 -0.00001 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00001 0.00000 0.00001 -0.03008 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00001 -0.00000 -0.00001 -0.20999 D65 -0.02279 0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91644 0.00000 -0.00000 -0.00000 -0.00001 2.91643 D67 -2.83369 -0.00000 -0.00001 -0.00000 -0.00001 -2.83370 D68 0.50815 -0.00000 -0.00001 -0.00000 -0.00002 0.50813 D69 0.50614 -0.00000 -0.00001 0.00000 -0.00001 0.50614 D70 -2.43521 -0.00000 -0.00001 -0.00000 -0.00001 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65591 0.00000 0.00001 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-0.00002 0.01192 D91 0.00491 0.00000 -0.00001 0.00000 -0.00001 0.00490 D92 -3.13096 -0.00000 -0.00003 -0.00000 -0.00003 -3.13098 D93 3.13649 -0.00000 0.00001 -0.00000 0.00001 3.13650 D94 -0.00398 -0.00000 0.00001 -0.00000 0.00001 -0.00398 D95 -0.00382 0.00000 0.00001 -0.00000 0.00001 -0.00381 D96 3.13889 -0.00000 0.00001 0.00000 0.00001 3.13890 D97 -0.00250 -0.00000 0.00001 -0.00000 0.00001 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13345 0.00000 0.00002 0.00000 0.00002 3.13347 D100 -0.00540 0.00000 0.00001 0.00000 0.00001 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D104 -0.00218 0.00000 0.00001 -0.00000 0.00001 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000648 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-6.097668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646323 5.301163 7.296629 2 9 0 -1.111845 7.921442 3.842693 3 9 0 3.888686 9.620254 3.883442 4 8 0 3.115064 5.624579 4.903695 5 1 0 3.257100 5.387646 3.965583 6 7 0 5.256361 7.457097 0.950230 7 7 0 4.349481 6.053190 2.457960 8 7 0 4.951251 7.088490 3.082103 9 7 0 2.054182 7.542687 8.479314 10 7 0 -0.390752 9.413263 15.446692 11 6 0 4.555705 6.320185 1.180931 12 6 0 5.483459 7.914701 2.169799 13 6 0 4.939471 7.173625 4.534501 14 6 0 3.539698 6.927055 5.063236 15 6 0 2.419473 8.005470 4.927341 16 6 0 1.063560 7.509389 4.595174 17 6 0 0.117156 8.360216 4.154970 18 6 0 0.345694 9.791537 4.256679 19 6 0 1.633340 10.180038 4.202793 20 6 0 2.658849 9.344520 4.365255 21 6 0 3.075379 7.577881 6.296567 22 6 0 2.296022 6.917894 7.364740 23 6 0 1.008629 5.522746 8.872126 24 6 0 1.323598 6.765066 9.351144 25 6 0 0.953260 7.318336 10.667590 26 6 0 0.296790 6.535711 11.627028 27 6 0 -0.052109 7.069635 12.857139 28 6 0 0.257846 8.404607 13.144282 29 6 0 0.916714 9.196127 12.197374 30 6 0 1.259942 8.651479 10.968993 31 6 0 -0.101459 8.963276 14.419630 32 1 0 4.187670 5.672930 0.398134 33 1 0 6.011221 8.818534 2.437666 34 1 0 0.834427 6.458589 4.722420 35 1 0 -0.485706 10.427518 4.555540 36 1 0 3.702623 8.371866 6.689586 37 1 0 0.444441 4.734127 9.347972 38 1 0 0.058262 5.498424 11.419085 39 1 0 -0.559648 6.460515 13.596448 40 1 0 1.154486 10.228831 12.426575 41 1 0 1.769688 9.255059 10.227679 42 1 0 5.325970 8.148591 4.820322 43 1 0 5.584701 6.391709 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944122 5.281376 0.000000 4 O 2.826292 4.926263 4.195811 0.000000 5 H 3.701074 5.052019 4.280259 0.977940 0.000000 6 N 7.612963 7.009708 3.892752 4.855220 4.167976 7 N 5.593328 5.935818 3.868886 2.772925 1.977163 8 N 5.646176 6.167125 2.860248 2.972005 2.558037 9 N 2.567007 5.627205 5.366910 4.194003 5.144413 10 N 9.353213 11.721702 12.331472 11.738810 12.701508 11 C 6.848698 6.462982 4.317284 4.051948 3.210964 12 C 6.916543 6.804164 2.896340 4.281138 3.816742 13 C 4.688314 6.136470 2.741172 2.421634 2.518683 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677576 3.695095 2.419884 2.480535 2.911975 16 C 3.537476 2.338462 3.597728 2.802920 3.116054 17 C 4.643941 1.341820 3.985707 4.126955 4.327966 18 C 5.576414 2.406877 3.566712 5.044956 5.287275 19 C 5.777146 3.573090 2.345619 4.841382 5.065559 20 C 5.095773 4.064032 1.349322 3.786293 4.021752 21 C 2.868060 4.865427 3.264342 2.399387 3.203691 22 C 1.743722 5.002547 4.686017 2.898316 3.849623 23 C 1.714043 5.961992 7.069035 4.493983 5.398892 24 C 2.543265 6.132831 6.680385 4.928475 5.885574 25 C 3.989074 7.155949 7.742107 6.384724 7.345213 26 C 4.700820 8.031213 9.076301 7.346839 8.293325 27 C 6.077124 9.116406 10.127327 8.681960 9.635337 28 C 6.764191 9.414300 10.021174 9.154208 10.116624 29 C 6.302410 8.691407 8.839342 8.413468 9.367194 30 C 4.985998 7.546024 7.619308 7.027905 7.980539 31 C 8.197742 10.676043 11.285572 10.585176 11.547821 32 H 7.361106 6.708625 5.274290 4.631728 3.697843 33 H 7.418474 7.315527 2.690387 4.966928 4.657328 34 H 2.936897 2.588790 4.475323 2.435106 2.754826 35 H 6.191820 2.679668 4.498744 6.012902 6.305312 36 H 3.745142 5.611309 3.076936 3.328997 4.065004 37 H 2.444189 6.548977 8.099269 5.260868 6.108048 38 H 4.422160 8.040018 9.404655 7.197934 8.111691 39 H 6.774816 9.878004 11.140651 9.474505 10.414998 40 H 7.130229 9.172968 8.990625 9.035304 9.972284 41 H 4.923370 7.130905 6.698721 6.582950 7.508870 42 H 5.270649 6.515583 2.260381 3.356441 3.554380 43 H 4.715428 6.956763 3.797976 2.586351 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613902 6.142409 0.000000 10 N 15.680047 14.229093 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811435 15.412544 12 C 1.322241 2.198673 1.340958 7.190849 14.595477 13 C 3.609401 2.432177 1.454939 4.901290 12.349218 14 C 4.488284 2.864760 2.437915 3.775626 11.377427 15 C 4.915899 3.692448 3.264300 3.600572 10.978889 16 C 5.555891 4.181564 4.192932 4.008614 11.112840 17 C 6.123513 5.110263 5.112417 4.808365 11.352087 18 C 6.363715 5.765496 5.467837 5.080050 11.220599 19 C 5.578517 5.239536 4.671418 5.041959 11.450335 20 C 4.687411 4.162795 3.462839 4.531854 11.493609 21 C 5.775343 4.322375 3.753822 2.410076 9.955274 22 C 7.085215 5.388960 5.041856 1.300434 8.874885 23 C 9.194638 7.251496 7.177756 2.308169 7.766551 24 C 9.301660 7.561661 7.250196 1.377874 6.863502 25 C 10.628406 8.974015 8.577667 2.459861 5.388405 26 C 11.808485 10.036381 9.746041 3.743065 4.831445 27 C 13.042410 11.337993 10.981133 4.881147 3.508997 28 C 13.212790 11.681956 11.180682 5.072638 2.595990 29 C 12.180107 10.794356 10.188610 4.225123 3.509229 30 C 10.852351 9.419875 8.847131 2.838792 4.832690 31 C 14.573934 13.090494 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168215 33 H 2.153088 3.226285 2.128824 7.333993 14.511159 34 H 5.897452 4.200921 4.476121 4.096013 11.191121 35 H 7.402229 6.849352 6.548330 5.492657 10.938689 36 H 6.015905 4.868403 4.027414 2.570607 9.722507 37 H 10.054413 8.028794 8.069416 3.351693 7.732157 38 H 11.851310 9.951085 9.796679 4.099386 5.634643 39 H 13.955141 12.179137 11.887632 5.847073 3.488646 40 H 12.498575 11.270193 10.563916 4.858569 3.489129 41 H 10.072766 8.790667 8.116380 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132604 43 H 4.146391 2.796506 2.086430 5.127202 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622931 1.516484 0.000000 15 C 4.630255 4.123141 2.682664 1.560882 0.000000 16 C 5.026563 5.057887 3.890901 2.586398 1.481530 17 C 5.719035 5.739042 4.980640 3.820039 2.454193 18 C 6.263762 5.854418 5.294662 4.365485 2.817868 19 C 5.707043 4.907977 4.480966 3.867359 2.423163 20 C 4.783784 3.852639 3.153200 2.665935 1.471834 21 C 5.472010 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175823 3.881169 2.616053 2.671886 23 C 8.507181 8.406351 6.082097 4.783935 4.869879 24 C 8.797546 8.378414 6.036680 4.829441 4.723302 25 C 10.196598 9.648358 7.316120 6.184784 5.964260 26 C 11.282985 10.873929 8.500904 7.331642 7.179957 27 C 12.574874 12.065483 9.705307 8.582909 8.358600 28 C 12.881699 12.164962 9.877310 8.846299 8.505883 29 C 11.953046 11.092767 8.887784 7.932506 7.518598 30 C 10.587877 9.788093 7.558153 6.561166 6.185742 31 C 14.280696 13.503673 11.239645 10.244332 9.867930 32 H 1.080353 3.137420 4.463948 4.874000 5.392679 33 H 3.152722 1.080370 2.872471 4.071822 4.445246 34 H 5.138990 5.499967 4.171089 2.766606 2.224232 35 H 7.326255 6.901952 6.326201 5.358627 3.800607 36 H 5.939901 4.879432 2.758617 2.181522 2.210482 37 H 9.280013 9.329198 7.023244 5.722632 5.843323 38 H 11.212586 10.991836 8.604069 7.386353 7.348696 39 H 13.428760 13.007771 10.623922 9.478291 9.295991 40 H 12.381854 11.370869 9.270665 8.414852 7.923512 41 H 9.910551 8.973187 6.840480 5.934982 5.484275 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901815 3.166323 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088579 4.138886 4.660649 4.591148 3.875186 23 C 4.716151 5.576515 6.321741 6.624447 6.135232 24 C 4.820880 5.567785 6.005781 6.185749 5.770232 25 C 6.076422 6.648218 6.898235 7.102496 6.836219 26 C 7.140235 7.693682 8.057596 8.377754 8.136467 27 C 8.348543 8.798977 9.029668 9.349494 9.199809 28 C 8.633530 8.990522 8.995597 9.219238 9.149839 29 C 7.788459 8.125165 7.983434 8.086715 8.024908 30 C 6.478311 6.915324 6.869552 6.946753 6.785765 31 C 9.999550 10.284684 10.206446 10.434261 10.433366 32 H 5.545069 6.156656 6.827304 6.427602 5.617466 33 H 5.554102 6.156232 6.029406 4.912760 3.902647 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706151 2.727276 37 H 5.538455 6.342154 7.176937 7.585796 7.140505 38 H 7.184732 7.807733 8.355447 8.744899 8.444645 39 H 9.206404 9.654451 9.957240 10.338510 10.192700 40 H 8.290626 8.543257 8.221471 8.237856 8.248030 41 H 5.938947 6.356839 6.161851 6.097001 5.930146 42 H 4.315948 5.255400 5.274478 4.259534 2.958186 43 H 4.670284 5.864430 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306154 5.207697 4.267530 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297424 7.325426 9.051928 9.463195 10.891763 33 H 5.004948 6.456872 8.791497 8.601554 9.775747 34 H 2.958483 3.054353 4.257488 4.664579 6.008189 35 H 4.881899 5.286499 6.702443 6.299600 7.006767 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155289 5.899374 4.635142 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477006 6.201732 7.348501 43 H 3.087605 4.117349 6.093126 6.141650 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234550 13.615060 12.741042 11.366020 33 H 11.059403 12.181463 12.161590 11.015829 9.766581 34 H 6.925938 8.205667 8.662978 7.960893 6.633966 35 H 8.109526 8.965485 8.855028 7.866430 6.879969 36 H 6.272918 7.337065 7.316464 6.227071 4.935402 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615410 9.730278 9.748832 8.657931 7.388616 43 H 8.523288 9.739197 9.983625 9.070127 7.753154 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451888 4.168916 0.000000 34 H 10.059087 5.528196 6.130958 0.000000 35 H 9.979575 7.856882 7.020277 4.186049 0.000000 36 H 8.635646 6.863083 4.858803 3.969499 5.130493 37 H 6.626117 9.746421 9.768509 4.951928 7.499819 38 H 4.586282 11.770465 11.275050 6.809528 8.467592 39 H 2.674206 14.048232 13.162636 8.982862 9.873226 40 H 2.674191 13.215137 11.196210 8.583191 8.042568 41 H 4.599868 10.737702 8.880623 6.245225 6.215675 42 H 11.057460 5.194264 2.568159 4.799964 6.248136 43 H 11.346106 4.809644 3.514655 4.755907 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241159 0.000000 39 H 8.338162 4.694482 2.459337 0.000000 40 H 6.546324 6.338275 4.959182 4.301983 0.000000 41 H 4.127271 4.792598 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849622 10.700958 8.920974 43 H 3.241995 6.968886 8.559615 10.612431 9.504744 41 42 43 41 H 0.000000 42 H 6.565891 0.000000 43 H 7.118358 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968001092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000200 -0.000129 0.000087 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1939 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1907 11. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000177 -0.000001058 2 9 0.000000308 0.000001507 -0.000000041 3 9 0.000000339 0.000001334 0.000000985 4 8 0.000000026 0.000000915 -0.000000691 5 1 0.000000179 0.000001268 -0.000000991 6 7 0.000000391 0.000002558 0.000000141 7 7 0.000000291 0.000001932 -0.000000513 8 7 0.000000254 0.000001620 0.000000071 9 7 -0.000000070 -0.000000734 -0.000000059 10 7 -0.000000474 -0.000003720 0.000000599 11 6 0.000000356 0.000002536 -0.000000375 12 6 0.000000247 0.000001854 0.000000251 13 6 0.000000151 0.000000932 -0.000000120 14 6 0.000000131 0.000000674 -0.000000319 15 6 0.000000181 0.000000815 0.000000276 16 6 0.000000028 0.000001084 -0.000000129 17 6 0.000000139 0.000001135 0.000000226 18 6 0.000000225 0.000001289 0.000000776 19 6 0.000000296 0.000001143 0.000001163 20 6 0.000000152 0.000001211 0.000000825 21 6 -0.000000077 0.000000297 0.000000077 22 6 -0.000000052 -0.000000194 -0.000000181 23 6 -0.000000159 -0.000000828 -0.000001093 24 6 -0.000000169 -0.000001035 -0.000000432 25 6 -0.000000256 -0.000001615 -0.000000191 26 6 -0.000000348 -0.000001982 -0.000000569 27 6 -0.000000376 -0.000002475 -0.000000387 28 6 -0.000000386 -0.000002696 0.000000265 29 6 -0.000000335 -0.000002390 0.000000676 30 6 -0.000000232 -0.000001767 0.000000408 31 6 -0.000000482 -0.000003248 0.000000482 32 1 0.000000384 0.000002818 -0.000000736 33 1 0.000000329 0.000001880 0.000000781 34 1 0.000000115 0.000001003 -0.000000590 35 1 0.000000232 0.000001134 0.000001108 36 1 0.000000059 0.000000071 0.000000467 37 1 -0.000000240 -0.000001004 -0.000001348 38 1 -0.000000353 -0.000001963 -0.000001075 39 1 -0.000000461 -0.000002871 -0.000000673 40 1 -0.000000281 -0.000002407 0.000001109 41 1 -0.000000160 -0.000001476 0.000000688 42 1 0.000000134 0.000000842 0.000000478 43 1 0.000000121 0.000000728 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000031 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 87 DE= -4.09D-11 DEPred=-6.10D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 4.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00189 0.00250 0.00366 0.00815 Eigenvalues --- 0.01117 0.01512 0.01569 0.01700 0.01780 Eigenvalues --- 0.01814 0.01887 0.01996 0.02019 0.02082 Eigenvalues --- 0.02105 0.02146 0.02154 0.02173 0.02186 Eigenvalues --- 0.02206 0.02211 0.02224 0.02253 0.02376 Eigenvalues --- 0.02482 0.02517 0.02548 0.02575 0.02744 Eigenvalues --- 0.03279 0.03589 0.04323 0.05182 0.05739 Eigenvalues --- 0.05868 0.05976 0.06720 0.06767 0.07436 Eigenvalues --- 0.08027 0.08493 0.09169 0.09896 0.12354 Eigenvalues --- 0.12914 0.14413 0.15751 0.15904 0.15997 Eigenvalues --- 0.16002 0.16006 0.16025 0.16046 0.16173 Eigenvalues --- 0.16419 0.17014 0.18150 0.19727 0.21136 Eigenvalues --- 0.22001 0.22385 0.22827 0.22868 0.23751 Eigenvalues --- 0.23983 0.24245 0.24693 0.24799 0.24892 Eigenvalues --- 0.25112 0.26014 0.27342 0.27606 0.28410 Eigenvalues --- 0.29620 0.29761 0.30550 0.31624 0.32740 Eigenvalues --- 0.33235 0.33709 0.34315 0.34563 0.34951 Eigenvalues --- 0.35003 0.35210 0.35275 0.35359 0.35428 Eigenvalues --- 0.35467 0.35575 0.35627 0.35698 0.35923 Eigenvalues --- 0.36174 0.36215 0.37297 0.40292 0.42097 Eigenvalues --- 0.42548 0.43426 0.45799 0.45907 0.46603 Eigenvalues --- 0.46629 0.47879 0.48094 0.49591 0.50079 Eigenvalues --- 0.50828 0.51791 0.51956 0.52338 0.53523 Eigenvalues --- 0.55147 0.55278 0.56926 0.58887 0.61504 Eigenvalues --- 0.65034 0.67641 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.49120531D-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: 0.88333 0.11667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01192 D91 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.808327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646295 5.301174 7.296618 2 9 0 -1.111845 7.921448 3.842674 3 9 0 3.888687 9.620256 3.883443 4 8 0 3.115058 5.624581 4.903695 5 1 0 3.257103 5.387645 3.965584 6 7 0 5.256370 7.457090 0.950236 7 7 0 4.349497 6.053180 2.457967 8 7 0 4.951255 7.088486 3.082109 9 7 0 2.054178 7.542689 8.479314 10 7 0 -0.390730 9.413253 15.446705 11 6 0 4.555724 6.320172 1.180938 12 6 0 5.483459 7.914699 2.169804 13 6 0 4.939469 7.173625 4.534507 14 6 0 3.539693 6.927057 5.063236 15 6 0 2.419469 8.005473 4.927336 16 6 0 1.063557 7.509392 4.595163 17 6 0 0.117155 8.360221 4.154956 18 6 0 0.345693 9.791542 4.256666 19 6 0 1.633341 10.180042 4.202787 20 6 0 2.658848 9.344523 4.365251 21 6 0 3.075369 7.577884 6.296565 22 6 0 2.296010 6.917899 7.364736 23 6 0 1.008606 5.522756 8.872118 24 6 0 1.323588 6.765070 9.351142 25 6 0 0.953258 7.318337 10.667591 26 6 0 0.296807 6.535705 11.627037 27 6 0 -0.052086 7.069626 12.857150 28 6 0 0.257857 8.404602 13.144289 29 6 0 0.916707 9.196127 12.197375 30 6 0 1.259929 8.651483 10.968991 31 6 0 -0.101442 8.963268 14.419641 32 1 0 4.187697 5.672911 0.398141 33 1 0 6.011212 8.818538 2.437670 34 1 0 0.834422 6.458593 4.722407 35 1 0 -0.485707 10.427523 4.555525 36 1 0 3.702613 8.371869 6.689586 37 1 0 0.444409 4.734141 9.347961 38 1 0 0.058290 5.498415 11.419097 39 1 0 -0.559611 6.460501 13.596465 40 1 0 1.154471 10.228834 12.426574 41 1 0 1.769663 9.255068 10.227672 42 1 0 5.325966 8.148592 4.820327 43 1 0 5.584696 6.391711 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138375 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826294 4.926264 4.195812 0.000000 5 H 3.701076 5.052026 4.280262 0.977940 0.000000 6 N 7.612961 7.009707 3.892756 4.855218 4.167973 7 N 5.593332 5.935832 3.868897 2.772927 1.977163 8 N 5.646179 6.167128 2.860253 2.972005 2.558035 9 N 2.567007 5.627218 5.366911 4.194002 5.144414 10 N 9.353213 11.721733 12.331476 11.738810 12.701510 11 C 6.848699 6.462992 4.317294 4.051948 3.210962 12 C 6.916543 6.804159 2.896340 4.281136 3.816738 13 C 4.688318 6.136470 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677571 3.695095 2.419884 2.480535 2.911979 16 C 3.537467 2.338462 3.597729 2.802921 3.116059 17 C 4.643929 1.341820 3.985708 4.126955 4.327972 18 C 5.576403 2.406877 3.566712 5.044957 5.287281 19 C 5.777137 3.573090 2.345619 4.841382 5.065564 20 C 5.095768 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865427 3.264341 2.399387 3.203692 22 C 1.743722 5.002550 4.686017 2.898316 3.849624 23 C 1.714043 5.961991 7.069034 4.493984 5.398895 24 C 2.543265 6.132843 6.680385 4.928475 5.885576 25 C 3.989074 7.155969 7.742108 6.384723 7.345214 26 C 4.700820 8.031244 9.076304 7.346837 8.293325 27 C 6.077124 9.116439 10.127331 8.681959 9.635338 28 C 6.764191 9.414327 10.021178 9.154207 10.116626 29 C 6.302410 8.691424 8.839344 8.413469 9.367196 30 C 4.985998 7.546036 7.619309 7.027906 7.980542 31 C 8.197742 10.676073 11.285576 10.585175 11.547822 32 H 7.361107 6.708642 5.274303 4.631728 3.697842 33 H 7.418472 7.315514 2.690376 4.966926 4.657324 34 H 2.936889 2.588790 4.475323 2.435106 2.754830 35 H 6.191808 2.679667 4.498744 6.012902 6.305318 36 H 3.745143 5.611309 3.076935 3.328997 4.065004 37 H 2.444190 6.548972 8.099267 5.260870 6.108052 38 H 4.422160 8.040055 9.404658 7.197931 8.111691 39 H 6.774816 9.878044 11.140655 9.474503 10.414998 40 H 7.130229 9.172979 8.990627 9.035306 9.972287 41 H 4.923370 7.130906 6.698721 6.582952 7.508873 42 H 5.270653 6.515581 2.260380 3.356441 3.554379 43 H 4.715435 6.956764 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142408 0.000000 10 N 15.680049 14.229096 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412549 12 C 1.322241 2.198673 1.340958 7.190847 14.595474 13 C 3.609401 2.432177 1.454939 4.901287 12.349212 14 C 4.488283 2.864763 2.437915 3.775625 11.377427 15 C 4.915899 3.692458 3.264302 3.600577 10.978897 16 C 5.555890 4.181575 4.192934 4.008624 11.112857 17 C 6.123513 5.110277 5.112420 4.808377 11.352111 18 C 6.363717 5.765511 5.467841 5.080060 11.220624 19 C 5.578521 5.239551 4.671423 5.041966 11.450351 20 C 4.687414 4.162808 3.462843 4.531859 11.493619 21 C 5.775343 4.322379 3.753822 2.410075 9.955275 22 C 7.085215 5.388964 5.041857 1.300434 8.874886 23 C 9.194637 7.251499 7.177757 2.308169 7.766551 24 C 9.301660 7.561664 7.250195 1.377874 6.863502 25 C 10.628406 8.974018 8.577666 2.459861 5.388405 26 C 11.808484 10.036382 9.746037 3.743064 4.831445 27 C 13.042409 11.337994 10.981130 4.881146 3.508997 28 C 13.212791 11.681960 11.180680 5.072638 2.595990 29 C 12.180109 10.794361 10.188611 4.225124 3.509229 30 C 10.852353 9.419880 8.847132 2.838793 4.832691 31 C 14.573935 13.090497 12.553254 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168223 33 H 2.153087 3.226285 2.128824 7.333987 14.511153 34 H 5.897448 4.200929 4.476121 4.096024 11.191139 35 H 7.402232 6.849368 6.548334 5.492669 10.938719 36 H 6.015905 4.868406 4.027414 2.570604 9.722504 37 H 10.054412 8.028798 8.069418 3.351693 7.732155 38 H 11.851308 9.951084 9.796673 4.099384 5.634643 39 H 13.955140 12.179137 11.887627 5.847073 3.488646 40 H 12.498578 11.270199 10.563918 4.858571 3.489129 41 H 10.072768 8.790674 8.116383 2.463726 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132597 43 H 4.146392 2.796502 2.086430 5.127194 12.455655 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123137 2.682664 1.560882 0.000000 16 C 5.026570 5.057883 3.890901 2.586398 1.481530 17 C 5.719045 5.739037 4.980640 3.820039 2.454194 18 C 6.263774 5.854414 5.294663 4.365485 2.817868 19 C 5.707056 4.907974 4.480967 3.867359 2.423163 20 C 4.783794 3.852637 3.153200 2.665936 1.471834 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610820 6.175821 3.881168 2.616053 2.671887 23 C 8.507183 8.406349 6.082098 4.783936 4.869879 24 C 8.797548 8.378412 6.036678 4.829440 4.723305 25 C 10.196601 9.648355 7.316115 6.184784 5.964265 26 C 11.282987 10.873925 8.500896 7.331640 7.179965 27 C 12.574877 12.065479 9.705299 8.582908 8.358609 28 C 12.881703 12.164960 9.877304 8.846299 8.505891 29 C 11.953051 11.092766 8.887782 7.932507 7.518604 30 C 10.587882 9.788092 7.558152 6.561167 6.185746 31 C 14.280700 13.503671 11.239639 10.244332 9.867939 32 H 1.080353 3.137420 4.463947 4.874002 5.392688 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138993 5.499961 4.171089 2.766606 2.224232 35 H 7.326268 6.901949 6.326202 5.358627 3.800608 36 H 5.939904 4.879431 2.758617 2.181523 2.210482 37 H 9.280014 9.329197 7.023246 5.722633 5.843321 38 H 11.212586 10.991829 8.604058 7.386349 7.348705 39 H 13.428762 13.007766 10.623912 9.478289 9.296001 40 H 12.381861 11.370870 9.270664 8.414853 7.923516 41 H 9.910557 8.973188 6.840482 5.934984 5.484277 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063569 3.637936 2.650372 22 C 3.088582 4.138887 4.660650 4.591147 3.875186 23 C 4.716151 5.576514 6.321738 6.624444 6.135230 24 C 4.820888 5.567794 6.005788 6.185753 5.770234 25 C 6.076434 6.648234 6.898249 7.102504 6.836224 26 C 7.140253 7.693707 8.057619 8.377768 8.136475 27 C 8.348561 8.799003 9.029694 9.349511 9.199819 28 C 8.633545 8.990543 8.995619 9.219252 9.149848 29 C 7.788469 8.125178 7.983447 8.086723 8.024913 30 C 6.478318 6.915334 6.869561 6.946758 6.785769 31 C 9.999567 10.284707 10.206470 10.434276 10.433375 32 H 5.545080 6.156672 6.827322 6.427620 5.617480 33 H 5.554091 6.156220 6.029393 4.912748 3.902637 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706150 2.727275 37 H 5.538452 6.342149 7.176931 7.585791 7.140501 38 H 7.184752 7.807762 8.355475 8.744916 8.444654 39 H 9.206425 9.654482 9.957271 10.338530 10.192711 40 H 8.290634 8.543266 8.221480 8.237862 8.248034 41 H 5.938949 6.356839 6.161850 6.096999 5.930145 42 H 4.315947 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020315 2.507307 1.401420 27 C 7.285642 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488304 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131517 3.774781 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297428 7.325430 9.051931 9.463200 10.891769 33 H 5.004944 6.456868 8.791494 8.601549 9.775741 34 H 2.958484 3.054357 4.257491 4.664589 6.008202 35 H 4.881898 5.286500 6.702439 6.299608 7.006784 36 H 1.085501 2.132695 4.487601 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298198 4.843570 2.718602 2.735294 2.162833 39 H 8.231049 6.870096 5.065385 4.654242 3.406311 40 H 6.949416 6.155291 5.899373 4.635143 3.406684 41 H 4.468939 3.733068 4.043128 2.677196 2.147317 42 H 2.751394 4.143580 6.477007 6.201729 7.348496 43 H 3.087605 4.117347 6.093127 6.141644 7.420845 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915181 13.234556 13.615068 12.741050 11.366028 33 H 11.059395 12.181455 12.161584 11.015825 9.766577 34 H 6.925957 8.205687 8.662994 7.960905 6.633975 35 H 8.109554 8.965517 8.855053 7.866446 6.879979 36 H 6.272913 7.337060 7.316461 6.227071 4.935402 37 H 2.908884 4.244456 5.283861 5.315218 4.317219 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615402 9.730269 9.748826 8.657928 7.388614 43 H 8.523273 9.739181 9.983613 9.070120 7.753149 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059104 5.528203 6.130948 0.000000 35 H 9.979604 7.856901 7.020264 4.186049 0.000000 36 H 8.635644 6.863087 4.858800 3.969501 5.130493 37 H 6.626115 9.746424 9.768507 4.951928 7.499811 38 H 4.586282 11.770468 11.275040 6.809550 8.467625 39 H 2.674206 14.048238 13.162627 8.982885 9.873263 40 H 2.674191 13.215146 11.196207 8.583200 8.042579 41 H 4.599868 10.737710 8.880621 6.245229 6.215673 42 H 11.057454 5.194264 2.568160 4.799963 6.248135 43 H 11.346093 4.809641 3.514661 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626168 2.241162 0.000000 39 H 8.338157 4.694482 2.459338 0.000000 40 H 6.546325 6.338272 4.959182 4.301983 0.000000 41 H 4.127273 4.792595 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849611 10.700947 8.920973 43 H 3.241993 6.968889 8.559597 10.612412 9.504740 41 42 43 41 H 0.000000 42 H 6.565893 0.000000 43 H 7.118358 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962877511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000031 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2296 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3100 507. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000042 -0.000000183 -0.000001036 2 9 0.000000153 0.000001439 -0.000000076 3 9 0.000000209 0.000001263 0.000001019 4 8 0.000000073 0.000000846 -0.000000842 5 1 0.000000108 0.000001255 -0.000000900 6 7 0.000000356 0.000002505 0.000000204 7 7 0.000000154 0.000001837 -0.000000579 8 7 0.000000243 0.000001624 -0.000000021 9 7 -0.000000214 -0.000000707 -0.000000006 10 7 -0.000000518 -0.000003699 0.000000622 11 6 0.000000328 0.000002470 -0.000000423 12 6 0.000000419 0.000002060 0.000000320 13 6 0.000000105 0.000000969 0.000000091 14 6 0.000000118 0.000000864 -0.000000200 15 6 0.000000100 0.000000847 0.000000187 16 6 0.000000213 0.000001054 -0.000000096 17 6 0.000000243 0.000001304 0.000000206 18 6 0.000000267 0.000001231 0.000000911 19 6 0.000000263 0.000001208 0.000001073 20 6 0.000000246 0.000001118 0.000000788 21 6 0.000000087 0.000000228 0.000000023 22 6 -0.000000016 -0.000000190 -0.000000326 23 6 -0.000000177 -0.000000794 -0.000000957 24 6 -0.000000196 -0.000001022 -0.000000351 25 6 -0.000000248 -0.000001635 -0.000000208 26 6 -0.000000297 -0.000001996 -0.000000685 27 6 -0.000000463 -0.000002728 -0.000000431 28 6 -0.000000358 -0.000002717 0.000000158 29 6 -0.000000205 -0.000002214 0.000000532 30 6 -0.000000235 -0.000001881 0.000000376 31 6 -0.000000482 -0.000003164 0.000000671 32 1 0.000000342 0.000002837 -0.000000700 33 1 0.000000340 0.000001852 0.000000805 34 1 0.000000106 0.000001022 -0.000000591 35 1 0.000000238 0.000001134 0.000001081 36 1 0.000000033 0.000000046 0.000000440 37 1 -0.000000238 -0.000001030 -0.000001365 38 1 -0.000000389 -0.000001911 -0.000001050 39 1 -0.000000516 -0.000002872 -0.000000662 40 1 -0.000000257 -0.000002399 0.000001132 41 1 -0.000000144 -0.000001458 0.000000752 42 1 0.000000159 0.000000820 0.000000441 43 1 0.000000094 0.000000766 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000044 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 88 DE= -1.18D-11 DEPred=-2.81D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00159 0.00264 0.00439 0.00830 Eigenvalues --- 0.01214 0.01533 0.01577 0.01745 0.01784 Eigenvalues --- 0.01815 0.01890 0.01998 0.02025 0.02087 Eigenvalues --- 0.02108 0.02146 0.02163 0.02186 0.02192 Eigenvalues --- 0.02206 0.02214 0.02241 0.02253 0.02397 Eigenvalues --- 0.02503 0.02519 0.02553 0.02592 0.02767 Eigenvalues --- 0.03291 0.03608 0.04316 0.05248 0.05752 Eigenvalues --- 0.05899 0.05986 0.06731 0.06751 0.07441 Eigenvalues --- 0.08159 0.08530 0.09198 0.10175 0.12435 Eigenvalues --- 0.12954 0.14607 0.15803 0.15906 0.15997 Eigenvalues --- 0.16003 0.16008 0.16036 0.16064 0.16191 Eigenvalues --- 0.16480 0.17020 0.18173 0.20050 0.21107 Eigenvalues --- 0.21994 0.22467 0.22834 0.22909 0.23720 Eigenvalues --- 0.23984 0.24270 0.24698 0.24833 0.24926 Eigenvalues --- 0.25118 0.26029 0.27387 0.27661 0.28511 Eigenvalues --- 0.29753 0.29995 0.30692 0.31727 0.32793 Eigenvalues --- 0.33303 0.34146 0.34307 0.34578 0.34991 Eigenvalues --- 0.35010 0.35222 0.35285 0.35382 0.35430 Eigenvalues --- 0.35474 0.35578 0.35642 0.35705 0.35930 Eigenvalues --- 0.36180 0.36283 0.37441 0.40279 0.42119 Eigenvalues --- 0.42549 0.43608 0.45802 0.46006 0.46609 Eigenvalues --- 0.46747 0.47900 0.48118 0.49653 0.50126 Eigenvalues --- 0.50920 0.51712 0.52028 0.52412 0.53880 Eigenvalues --- 0.55276 0.55645 0.57088 0.59071 0.61845 Eigenvalues --- 0.65216 0.68056 1.30091 Eigenvalue 1 is 4.55D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.50036 0.49765 0.47518 0.47247 -0.07405 D25 D23 D83 D92 D19 1 -0.07213 -0.06723 0.06370 0.06151 0.06026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.95626907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04243 0.95757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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0.00000 3.06664 D55 -2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52024 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 -0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 -0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 0.00000 0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00001 -0.00001 0.00001 -0.11293 D76 3.01542 0.00000 0.00001 -0.00001 0.00001 3.01542 D77 1.20661 -0.00000 0.00001 -0.00001 0.00000 1.20662 D78 -1.94822 0.00000 0.00001 -0.00001 0.00000 -1.94821 D79 -2.73021 -0.00000 0.00001 -0.00001 0.00000 -2.73021 D80 0.39814 0.00000 0.00001 -0.00001 0.00000 0.39815 D81 0.00819 0.00000 -0.00000 0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D84 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05902 -0.00000 -0.00002 -0.00000 -0.00002 -3.05904 D86 0.08389 -0.00000 -0.00002 -0.00000 -0.00002 0.08387 D87 0.08883 -0.00000 -0.00002 -0.00000 -0.00002 0.08881 D88 -3.05145 -0.00000 -0.00002 -0.00000 -0.00002 -3.05147 D89 -3.13539 0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01192 0.00000 -0.00000 0.00000 -0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.377226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646311 5.301169 7.296623 2 9 0 -1.111848 7.921441 3.842688 3 9 0 3.888681 9.620257 3.883438 4 8 0 3.115064 5.624581 4.903695 5 1 0 3.257106 5.387646 3.965584 6 7 0 5.256366 7.457092 0.950232 7 7 0 4.349496 6.053182 2.457965 8 7 0 4.951254 7.088490 3.082106 9 7 0 2.054181 7.542689 8.479313 10 7 0 -0.390740 9.413258 15.446699 11 6 0 4.555720 6.320173 1.180936 12 6 0 5.483456 7.914702 2.169799 13 6 0 4.939470 7.173630 4.534503 14 6 0 3.539696 6.927058 5.063235 15 6 0 2.419469 8.005471 4.927338 16 6 0 1.063558 7.509388 4.595169 17 6 0 0.117152 8.360215 4.154966 18 6 0 0.345688 9.791537 4.256677 19 6 0 1.633335 10.180038 4.202792 20 6 0 2.658845 9.344522 4.365252 21 6 0 3.075374 7.577884 6.296565 22 6 0 2.296017 6.917897 7.364737 23 6 0 1.008619 5.522751 8.872121 24 6 0 1.323594 6.765068 9.351142 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296787 6.535712 11.627027 27 6 0 -0.052109 7.069634 12.857139 28 6 0 0.257852 8.404605 13.144285 29 6 0 0.916723 9.196123 12.197379 30 6 0 1.259948 8.651478 10.968997 31 6 0 -0.101450 8.963272 14.419636 32 1 0 4.187693 5.672912 0.398140 33 1 0 6.011209 8.818542 2.437664 34 1 0 0.834426 6.458588 4.722413 35 1 0 -0.485712 10.427517 4.555540 36 1 0 3.702616 8.371870 6.689585 37 1 0 0.444428 4.734133 9.347967 38 1 0 0.058254 5.498427 11.419081 39 1 0 -0.559651 6.460515 13.596447 40 1 0 1.154501 10.228826 12.426583 41 1 0 1.769697 9.255057 10.227684 42 1 0 5.325965 8.148598 4.820322 43 1 0 5.584701 6.391716 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826294 4.926265 4.195812 0.000000 5 H 3.701076 5.052027 4.280261 0.977940 0.000000 6 N 7.612961 7.009712 3.892755 4.855218 4.167972 7 N 5.593330 5.935834 3.868895 2.772926 1.977162 8 N 5.646178 6.167131 2.860252 2.972005 2.558034 9 N 2.567007 5.627209 5.366913 4.194003 5.144414 10 N 9.353213 11.721714 12.331476 11.738810 12.701509 11 C 6.848698 6.462995 4.317292 4.051947 3.210961 12 C 6.916543 6.804163 2.896340 4.281136 3.816738 13 C 4.688317 6.136471 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960918 1.379207 1.911670 15 C 3.677573 3.695095 2.419885 2.480534 2.911978 16 C 3.537469 2.338462 3.597728 2.802921 3.116059 17 C 4.643932 1.341820 3.985707 4.126956 4.327973 18 C 5.576405 2.406877 3.566712 5.044957 5.287281 19 C 5.777138 3.573089 2.345619 4.841382 5.065563 20 C 5.095769 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264344 2.399387 3.203692 22 C 1.743722 5.002546 4.686019 2.898316 3.849624 23 C 1.714043 5.961987 7.069036 4.493983 5.398894 24 C 2.543265 6.132833 6.680387 4.928475 5.885576 25 C 3.989074 7.155955 7.742110 6.384724 7.345214 26 C 4.700820 8.031216 9.076304 7.346839 8.293326 27 C 6.077124 9.116411 10.127330 8.681960 9.635338 28 C 6.764191 9.414310 10.021179 9.154208 10.116626 29 C 6.302411 8.691420 8.839347 8.413468 9.367195 30 C 4.985998 7.546035 7.619312 7.027905 7.980541 31 C 8.197742 10.676055 11.285577 10.585176 11.547822 32 H 7.361107 6.708646 5.274300 4.631727 3.697841 33 H 7.418472 7.315519 2.690378 4.966926 4.657324 34 H 2.936892 2.588790 4.475322 2.435106 2.754830 35 H 6.191809 2.679668 4.498744 6.012902 6.305318 36 H 3.745143 5.611308 3.076939 3.328997 4.065004 37 H 2.444190 6.548971 8.099269 5.260869 6.108051 38 H 4.422160 8.040017 9.404657 7.197935 8.111692 39 H 6.774816 9.878008 11.140654 9.474505 10.414999 40 H 7.130229 9.172983 8.990630 9.035304 9.972286 41 H 4.923370 7.130919 6.698726 6.582950 7.508871 42 H 5.270652 6.515582 2.260381 3.356441 3.554379 43 H 4.715432 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680049 14.229096 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901288 12.349214 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915900 3.692457 3.264303 3.600574 10.978894 16 C 5.555892 4.181575 4.192935 4.008618 11.112849 17 C 6.123517 5.110279 5.112422 4.808369 11.352096 18 C 6.363722 5.765513 5.467844 5.080051 11.220607 19 C 5.578524 5.239551 4.671424 5.041960 11.450340 20 C 4.687416 4.162807 3.462844 4.531857 11.493614 21 C 5.775344 4.322379 3.753823 2.410075 9.955275 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194637 7.251498 7.177757 2.308169 7.766551 24 C 9.301660 7.561664 7.250196 1.377874 6.863502 25 C 10.628407 8.974017 8.577667 2.459861 5.388405 26 C 11.808485 10.036383 9.746041 3.743065 4.831445 27 C 13.042410 11.337995 10.981133 4.881147 3.508997 28 C 13.212791 11.681959 11.180681 5.072638 2.595990 29 C 12.180108 10.794360 10.188610 4.225124 3.509229 30 C 10.852353 9.419878 8.847131 2.838792 4.832691 31 C 14.573935 13.090497 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168221 33 H 2.153087 3.226285 2.128824 7.333990 14.511156 34 H 5.897449 4.200928 4.476121 4.096020 11.191131 35 H 7.402238 6.849370 6.548337 5.492657 10.938696 36 H 6.015906 4.868406 4.027415 2.570605 9.722505 37 H 10.054412 8.028796 8.069417 3.351693 7.732157 38 H 11.851310 9.951086 9.796679 4.099386 5.634643 39 H 13.955141 12.179139 11.887632 5.847073 3.488646 40 H 12.498577 11.270197 10.563916 4.858569 3.489129 41 H 10.072768 8.790671 8.116379 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945697 12.132600 43 H 4.146392 2.796503 2.086430 5.127196 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123139 2.682664 1.560882 0.000000 16 C 5.026572 5.057885 3.890901 2.586398 1.481530 17 C 5.719048 5.739041 4.980641 3.820039 2.454194 18 C 6.263778 5.854419 5.294663 4.365485 2.817868 19 C 5.707058 4.907978 4.480966 3.867358 2.423162 20 C 4.783794 3.852639 3.153200 2.665935 1.471835 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610820 6.175822 3.881169 2.616053 2.671886 23 C 8.507182 8.406350 6.082098 4.783936 4.869878 24 C 8.797548 8.378413 6.036679 4.829441 4.723303 25 C 10.196601 9.648357 7.316117 6.184784 5.964262 26 C 11.282987 10.873928 8.500902 7.331642 7.179959 27 C 12.574876 12.065482 9.705305 8.582909 8.358603 28 C 12.881702 12.164961 9.877307 8.846300 8.505887 29 C 11.953050 11.092766 8.887780 7.932506 7.518604 30 C 10.587881 9.788092 7.558150 6.561166 6.185746 31 C 14.280699 13.503672 11.239641 10.244332 9.867935 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080370 2.872472 4.071819 4.445239 34 H 5.138993 5.499963 4.171089 2.766607 2.224232 35 H 7.326272 6.901954 6.326202 5.358626 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280013 9.329197 7.023245 5.722633 5.843321 38 H 11.212587 10.991834 8.604068 7.386353 7.348697 39 H 13.428761 13.007770 10.623920 9.478291 9.295994 40 H 12.381859 11.370868 9.270660 8.414851 7.923518 41 H 9.910556 8.973186 6.840476 5.934982 5.484281 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637935 2.650373 22 C 3.088580 4.138884 4.660646 4.591145 3.875186 23 C 4.716150 5.576511 6.321735 6.624442 6.135230 24 C 4.820883 5.567786 6.005780 6.185748 5.770232 25 C 6.076427 6.648222 6.898237 7.102496 6.836221 26 C 7.140239 7.693684 8.057596 8.377753 8.136468 27 C 8.348548 8.798981 9.029670 9.349495 9.199812 28 C 8.633537 8.990530 8.995603 9.219242 9.149843 29 C 7.788468 8.125175 7.983442 8.086720 8.024913 30 C 6.478319 6.915333 6.869559 6.946758 6.785770 31 C 9.999558 10.284693 10.206453 10.434265 10.433370 32 H 5.545081 6.156675 6.827326 6.427621 5.617479 33 H 5.554094 6.156224 6.029399 4.912752 3.902640 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382175 3.706149 2.727276 37 H 5.538452 6.342148 7.176929 7.585790 7.140502 38 H 7.184733 7.807732 8.355444 8.744895 8.444645 39 H 9.206408 9.654454 9.957241 10.338510 10.192702 40 H 8.290637 8.543269 8.221482 8.237864 8.248037 41 H 5.938957 6.356850 6.161861 6.097008 5.930151 42 H 4.315948 5.255399 5.274477 4.259532 2.958185 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297428 7.325429 9.051929 9.463199 10.891768 33 H 5.004946 6.456869 8.791495 8.601551 9.775744 34 H 2.958484 3.054356 4.257489 4.664585 6.008197 35 H 4.881895 5.286495 6.702434 6.299596 7.006767 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477008 6.201731 7.348499 43 H 3.087604 4.117347 6.093127 6.141646 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915179 13.234554 13.615066 12.741048 11.366027 33 H 11.059400 12.181460 12.161587 11.015825 9.766578 34 H 6.925944 8.205674 8.662988 7.960904 6.633977 35 H 8.109523 8.965485 8.855032 7.866438 6.879976 36 H 6.272917 7.337064 7.316463 6.227069 4.935400 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615409 9.730276 9.748829 8.657927 7.388612 43 H 8.523284 9.739191 9.983618 9.070117 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059097 5.528203 6.130950 0.000000 35 H 9.979581 7.856905 7.020269 4.186049 0.000000 36 H 8.635645 6.863087 4.858801 3.969501 5.130489 37 H 6.626117 9.746422 9.768507 4.951928 7.499808 38 H 4.586282 11.770466 11.275048 6.809532 8.467586 39 H 2.674206 14.048235 13.162634 8.982869 9.873224 40 H 2.674191 13.215145 11.196206 8.583204 8.042580 41 H 4.599868 10.737710 8.880619 6.245237 6.215685 42 H 11.057457 5.194264 2.568160 4.799964 6.248134 43 H 11.346098 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241159 0.000000 39 H 8.338161 4.694481 2.459337 0.000000 40 H 6.546321 6.338275 4.959182 4.301983 0.000000 41 H 4.127268 4.792597 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849622 10.700956 8.920969 43 H 3.241992 6.968888 8.559613 10.612426 9.504734 41 42 43 41 H 0.000000 42 H 6.565886 0.000000 43 H 7.118348 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964547398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3275 2677. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000161 -0.000001055 2 9 0.000000181 0.000001447 -0.000000070 3 9 0.000000226 0.000001283 0.000001009 4 8 0.000000087 0.000000870 -0.000000827 5 1 0.000000123 0.000001265 -0.000000870 6 7 0.000000403 0.000002576 0.000000108 7 7 0.000000237 0.000001882 -0.000000512 8 7 0.000000212 0.000001616 -0.000000067 9 7 -0.000000120 -0.000000695 -0.000000023 10 7 -0.000000499 -0.000003690 0.000000653 11 6 0.000000342 0.000002449 -0.000000368 12 6 0.000000320 0.000001994 0.000000385 13 6 0.000000140 0.000000981 -0.000000006 14 6 0.000000102 0.000000679 -0.000000200 15 6 0.000000106 0.000000967 0.000000182 16 6 0.000000170 0.000001060 -0.000000103 17 6 0.000000253 0.000001299 0.000000211 18 6 0.000000243 0.000001169 0.000000898 19 6 0.000000278 0.000001326 0.000001068 20 6 0.000000205 0.000001013 0.000000833 21 6 0.000000059 0.000000228 0.000000031 22 6 -0.000000050 -0.000000216 -0.000000274 23 6 -0.000000191 -0.000000825 -0.000001015 24 6 -0.000000171 -0.000001037 -0.000000392 25 6 -0.000000251 -0.000001619 -0.000000205 26 6 -0.000000324 -0.000002037 -0.000000611 27 6 -0.000000408 -0.000002576 -0.000000356 28 6 -0.000000364 -0.000002706 0.000000205 29 6 -0.000000297 -0.000002277 0.000000631 30 6 -0.000000247 -0.000001801 0.000000397 31 6 -0.000000460 -0.000003255 0.000000482 32 1 0.000000358 0.000002825 -0.000000711 33 1 0.000000324 0.000001862 0.000000799 34 1 0.000000110 0.000001031 -0.000000594 35 1 0.000000241 0.000001128 0.000001063 36 1 0.000000032 0.000000056 0.000000451 37 1 -0.000000244 -0.000001024 -0.000001368 38 1 -0.000000360 -0.000001927 -0.000001057 39 1 -0.000000472 -0.000002876 -0.000000677 40 1 -0.000000278 -0.000002415 0.000001103 41 1 -0.000000164 -0.000001454 0.000000713 42 1 0.000000147 0.000000816 0.000000453 43 1 0.000000090 0.000000767 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000016 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 89 DE= 4.05D-11 DEPred=-1.38D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00124 0.00230 0.00378 0.00795 Eigenvalues --- 0.00998 0.01508 0.01569 0.01677 0.01786 Eigenvalues --- 0.01815 0.01887 0.02000 0.02025 0.02082 Eigenvalues --- 0.02105 0.02146 0.02156 0.02173 0.02188 Eigenvalues --- 0.02206 0.02213 0.02228 0.02254 0.02375 Eigenvalues --- 0.02477 0.02521 0.02547 0.02572 0.02754 Eigenvalues --- 0.03300 0.03535 0.04352 0.05135 0.05729 Eigenvalues --- 0.05837 0.05977 0.06711 0.06816 0.07445 Eigenvalues --- 0.07754 0.08489 0.08972 0.09414 0.12133 Eigenvalues --- 0.12903 0.14636 0.15764 0.15916 0.15999 Eigenvalues --- 0.16001 0.16006 0.16037 0.16049 0.16188 Eigenvalues --- 0.16382 0.16982 0.18177 0.19724 0.21151 Eigenvalues --- 0.22011 0.22416 0.22836 0.22900 0.23767 Eigenvalues --- 0.24008 0.24237 0.24681 0.24787 0.24896 Eigenvalues --- 0.25097 0.26015 0.27209 0.27654 0.28437 Eigenvalues --- 0.29610 0.29874 0.30641 0.31573 0.32808 Eigenvalues --- 0.33310 0.34177 0.34338 0.34579 0.34978 Eigenvalues --- 0.35002 0.35210 0.35276 0.35363 0.35429 Eigenvalues --- 0.35469 0.35576 0.35633 0.35705 0.35927 Eigenvalues --- 0.36177 0.36332 0.37516 0.40252 0.42091 Eigenvalues --- 0.42549 0.43891 0.45787 0.45889 0.46601 Eigenvalues --- 0.46649 0.47589 0.48093 0.49370 0.50246 Eigenvalues --- 0.50931 0.51885 0.52108 0.52288 0.53556 Eigenvalues --- 0.54896 0.55297 0.56976 0.58856 0.61563 Eigenvalues --- 0.65061 0.67851 1.30117 Eigenvalue 1 is 9.12D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50082 0.49601 0.48067 0.47587 0.06219 D83 D90 D78 D4 D99 1 0.06133 0.05741 -0.05062 -0.05045 -0.04882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.41643131D-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: 0.93877 0.06123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 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-0.00000 3.06663 D55 -2.48407 0.00000 -0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04924 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27039 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11293 -0.00000 -0.00000 -0.00000 -0.00000 -0.11293 D76 3.01542 -0.00000 -0.00000 -0.00000 -0.00000 3.01542 D77 1.20662 0.00000 -0.00000 0.00000 0.00000 1.20662 D78 -1.94821 0.00000 -0.00000 -0.00000 -0.00000 -1.94821 D79 -2.73021 0.00000 -0.00000 -0.00000 -0.00000 -2.73021 D80 0.39815 0.00000 -0.00000 -0.00000 -0.00000 0.39815 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D85 -3.05904 0.00000 0.00000 0.00000 0.00000 -3.05904 D86 0.08387 0.00000 0.00000 0.00000 0.00000 0.08387 D87 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D88 -3.05147 0.00000 0.00000 0.00000 0.00000 -3.05147 D89 -3.13539 -0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01192 -0.00000 0.00000 0.00000 0.00000 0.01192 D91 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 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 0.000005 0.000004 NO Predicted change in Energy=-8.522586D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646307 5.301170 7.296623 2 9 0 -1.111844 7.921439 3.842675 3 9 0 3.888685 9.620258 3.883447 4 8 0 3.115063 5.624580 4.903697 5 1 0 3.257106 5.387644 3.965586 6 7 0 5.256362 7.457096 0.950234 7 7 0 4.349496 6.053183 2.457966 8 7 0 4.951253 7.088490 3.082108 9 7 0 2.054179 7.542689 8.479314 10 7 0 -0.390735 9.413256 15.446703 11 6 0 4.555719 6.320177 1.180937 12 6 0 5.483453 7.914705 2.169802 13 6 0 4.939470 7.173628 4.534506 14 6 0 3.539695 6.927057 5.063237 15 6 0 2.419469 8.005472 4.927338 16 6 0 1.063558 7.509388 4.595166 17 6 0 0.117155 8.360214 4.154956 18 6 0 0.345691 9.791535 4.256663 19 6 0 1.633337 10.180040 4.202785 20 6 0 2.658845 9.344522 4.365253 21 6 0 3.075372 7.577884 6.296566 22 6 0 2.296014 6.917897 7.364738 23 6 0 1.008617 5.522752 8.872122 24 6 0 1.323593 6.765068 9.351143 25 6 0 0.953259 7.318337 10.667592 26 6 0 0.296789 6.535711 11.627029 27 6 0 -0.052105 7.069633 12.857142 28 6 0 0.257855 8.404604 13.144288 29 6 0 0.916723 9.196123 12.197381 30 6 0 1.259947 8.651478 10.968998 31 6 0 -0.101446 8.963271 14.419639 32 1 0 4.187691 5.672916 0.398140 33 1 0 6.011205 8.818544 2.437667 34 1 0 0.834425 6.458588 4.722413 35 1 0 -0.485713 10.427516 4.555516 36 1 0 3.702614 8.371870 6.689586 37 1 0 0.444425 4.734134 9.347967 38 1 0 0.058257 5.498426 11.419084 39 1 0 -0.559645 6.460514 13.596451 40 1 0 1.154500 10.228826 12.426585 41 1 0 1.769694 9.255057 10.227684 42 1 0 5.325966 8.148595 4.820326 43 1 0 5.584699 6.391713 4.943945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944119 5.281376 0.000000 4 O 2.826293 4.926263 4.195812 0.000000 5 H 3.701075 5.052024 4.280263 0.977940 0.000000 6 N 7.612961 7.009699 3.892756 4.855218 4.167973 7 N 5.593331 5.935826 3.868897 2.772927 1.977163 8 N 5.646178 6.167124 2.860253 2.972005 2.558035 9 N 2.567007 5.627217 5.366907 4.194002 5.144413 10 N 9.353213 11.721731 12.331470 11.738810 12.701509 11 C 6.848698 6.462983 4.317294 4.051948 3.210962 12 C 6.916542 6.804153 2.896339 4.281136 3.816739 13 C 4.688317 6.136469 2.741172 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379206 1.911670 15 C 3.677573 3.695094 2.419884 2.480535 2.911979 16 C 3.537470 2.338462 3.597729 2.802920 3.116059 17 C 4.643935 1.341820 3.985707 4.126955 4.327970 18 C 5.576410 2.406877 3.566712 5.044957 5.287279 19 C 5.777143 3.573091 2.345618 4.841384 5.065565 20 C 5.095769 4.064031 1.349323 3.786294 4.021757 21 C 2.868060 4.865428 3.264339 2.399386 3.203692 22 C 1.743722 5.002551 4.686015 2.898315 3.849624 23 C 1.714043 5.961995 7.069032 4.493983 5.398894 24 C 2.543265 6.132843 6.680382 4.928474 5.885575 25 C 3.989074 7.155968 7.742104 6.384723 7.345214 26 C 4.700820 8.031230 9.076299 7.346838 8.293326 27 C 6.077124 9.116427 10.127325 8.681959 9.635338 28 C 6.764191 9.414325 10.021173 9.154207 10.116626 29 C 6.302411 8.691433 8.839340 8.413468 9.367195 30 C 4.985998 7.546047 7.619306 7.027904 7.980541 31 C 8.197742 10.676070 11.285571 10.585175 11.547822 32 H 7.361107 6.708632 5.274303 4.631728 3.697842 33 H 7.418471 7.315509 2.690375 4.966926 4.657324 34 H 2.936891 2.588790 4.475323 2.435106 2.754831 35 H 6.191817 2.679665 4.498744 6.012903 6.305317 36 H 3.745143 5.611310 3.076932 3.328997 4.065004 37 H 2.444190 6.548979 8.099266 5.260869 6.108050 38 H 4.422160 8.040031 9.404653 7.197933 8.111692 39 H 6.774816 9.878024 11.140649 9.474504 10.414998 40 H 7.130230 9.172996 8.990624 9.035304 9.972286 41 H 4.923370 7.130928 6.698719 6.582949 7.508871 42 H 5.270652 6.515581 2.260378 3.356441 3.554379 43 H 4.715433 6.956762 3.797976 2.586352 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613905 6.142408 0.000000 10 N 15.680047 14.229095 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190846 14.595473 13 C 3.609401 2.432176 1.454939 4.901288 12.349213 14 C 4.488282 2.864763 2.437915 3.775625 11.377426 15 C 4.915896 3.692456 3.264301 3.600575 10.978895 16 C 5.555886 4.181572 4.192932 4.008621 11.112854 17 C 6.123505 5.110272 5.112416 4.808376 11.352109 18 C 6.363707 5.765505 5.467837 5.080062 11.220624 19 C 5.578514 5.239548 4.671420 5.041967 11.450350 20 C 4.687411 4.162806 3.462842 4.531857 11.493616 21 C 5.775341 4.322378 3.753822 2.410075 9.955275 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251498 7.177756 2.308169 7.766551 24 C 9.301659 7.561664 7.250195 1.377874 6.863502 25 C 10.628405 8.974017 8.577666 2.459861 5.388405 26 C 11.808483 10.036383 9.746040 3.743065 4.831445 27 C 13.042408 11.337995 10.981132 4.881147 3.508998 28 C 13.212789 11.681959 11.180680 5.072638 2.595990 29 C 12.180106 10.794359 10.188609 4.225124 3.509229 30 C 10.852350 9.419878 8.847130 2.838792 4.832691 31 C 14.573933 13.090497 12.553254 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153087 3.226285 2.128824 7.333987 14.511152 34 H 5.897447 4.200928 4.476120 4.096020 11.191134 35 H 7.402221 6.849361 6.548330 5.492674 10.938724 36 H 6.015904 4.868406 4.027414 2.570604 9.722504 37 H 10.054411 8.028797 8.069417 3.351693 7.732157 38 H 11.851308 9.951086 9.796678 4.099386 5.634643 39 H 13.955139 12.179139 11.887631 5.847073 3.488646 40 H 12.498575 11.270197 10.563915 4.858569 3.489129 41 H 10.072765 8.790671 8.116378 2.463724 5.650720 42 H 3.932000 3.305297 2.070177 4.945696 12.132598 43 H 4.146392 2.796501 2.086430 5.127197 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630259 4.123135 2.682664 1.560883 0.000000 16 C 5.026566 5.057879 3.890900 2.586398 1.481530 17 C 5.719037 5.739031 4.980639 3.820039 2.454193 18 C 6.263765 5.854407 5.294662 4.365486 2.817868 19 C 5.707050 4.907969 4.480967 3.867361 2.423164 20 C 4.783791 3.852634 3.153201 2.665936 1.471834 21 C 5.472012 4.789831 2.596756 1.469787 1.577284 22 C 6.610819 6.175820 3.881169 2.616053 2.671887 23 C 8.507182 8.406348 6.082098 4.783935 4.869879 24 C 8.797547 8.378411 6.036679 4.829440 4.723304 25 C 10.196600 9.648355 7.316117 6.184783 5.964264 26 C 11.282986 10.873926 8.500901 7.331641 7.179961 27 C 12.574875 12.065480 9.705304 8.582908 8.358605 28 C 12.881701 12.164959 9.877306 8.846299 8.505889 29 C 11.953049 11.092763 8.887780 7.932506 7.518605 30 C 10.587880 9.788089 7.558149 6.561166 6.185747 31 C 14.280698 13.503670 11.239640 10.244332 9.867936 32 H 1.080353 3.137420 4.463947 4.874002 5.392685 33 H 3.152722 1.080370 2.872472 4.071818 4.445235 34 H 5.138991 5.499960 4.171089 2.766606 2.224232 35 H 7.326258 6.901942 6.326202 5.358629 3.800609 36 H 5.939903 4.879430 2.758617 2.181522 2.210482 37 H 9.280013 9.329196 7.023245 5.722632 5.843322 38 H 11.212586 10.991832 8.604066 7.386352 7.348699 39 H 13.428761 13.007767 10.623919 9.478291 9.295996 40 H 12.381858 11.370865 9.270660 8.414851 7.923519 41 H 9.910554 8.973183 6.840476 5.934982 5.484281 42 H 4.145062 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635687 3.734914 4.063572 3.637939 2.650372 22 C 3.088582 4.138889 4.660653 4.591150 3.875186 23 C 4.716152 5.576518 6.321744 6.624448 6.135230 24 C 4.820887 5.567795 6.005791 6.185755 5.770233 25 C 6.076432 6.648233 6.898251 7.102505 6.836222 26 C 7.140244 7.693696 8.057610 8.377762 8.136469 27 C 8.348553 8.798994 9.029686 9.349505 9.199813 28 C 8.633542 8.990542 8.995619 9.219251 9.149845 29 C 7.788472 8.125186 7.983458 8.086729 8.024914 30 C 6.478323 6.915343 6.869573 6.946766 6.785770 31 C 9.999564 10.284706 10.206470 10.434275 10.433372 32 H 5.545075 6.156663 6.827312 6.427613 5.617476 33 H 5.554089 6.156215 6.029387 4.912743 3.902634 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304131 2.190350 1.088585 2.162415 3.331265 36 H 3.477799 4.390900 4.382180 3.706152 2.727275 37 H 5.538455 6.342155 7.176938 7.585796 7.140502 38 H 7.184738 7.807743 8.355459 8.744905 8.444646 39 H 9.206414 9.654467 9.957257 10.338520 10.192703 40 H 8.290641 8.543280 8.221497 8.237873 8.248037 41 H 5.938960 6.356859 6.161874 6.097015 5.930152 42 H 4.315947 5.255398 5.274477 4.259534 2.958186 43 H 4.670285 5.864430 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955748 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297426 7.325428 9.051929 9.463198 10.891767 33 H 5.004943 6.456867 8.791493 8.601548 9.775740 34 H 2.958483 3.054356 4.257490 4.664586 6.008198 35 H 4.881903 5.286507 6.702448 6.299615 7.006790 36 H 1.085501 2.132696 4.487600 3.914772 4.949082 37 H 4.931515 3.482873 1.080120 2.213061 2.945916 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201729 7.348497 43 H 3.087605 4.117348 6.093127 6.141646 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915179 13.234554 13.615065 12.741047 11.366026 33 H 11.059397 12.181456 12.161583 11.015821 9.766574 34 H 6.925946 8.205677 8.662989 7.960905 6.633978 35 H 8.109547 8.965511 8.855058 7.866464 6.879999 36 H 6.272916 7.337063 7.316462 6.227069 4.935400 37 H 2.908883 4.244456 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615407 9.730274 9.748827 8.657926 7.388611 43 H 8.523283 9.739190 9.983618 9.070118 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451881 4.168915 0.000000 34 H 10.059099 5.528201 6.130947 0.000000 35 H 9.979609 7.856888 7.020258 4.186049 0.000000 36 H 8.635644 6.863085 4.858799 3.969499 5.130499 37 H 6.626117 9.746423 9.768505 4.951929 7.499823 38 H 4.586282 11.770466 11.275044 6.809534 8.467609 39 H 2.674206 14.048235 13.162630 8.982872 9.873250 40 H 2.674191 13.215144 11.196202 8.583205 8.042605 41 H 4.599868 10.737708 8.880615 6.245237 6.215707 42 H 11.057455 5.194264 2.568160 4.799963 6.248137 43 H 11.346097 4.809640 3.514661 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626173 2.241159 0.000000 39 H 8.338160 4.694481 2.459337 0.000000 40 H 6.546321 6.338275 4.959182 4.301983 0.000000 41 H 4.127268 4.792597 4.296595 4.958214 2.482308 42 H 2.485811 7.482481 8.849619 10.700954 8.920967 43 H 3.241994 6.968888 8.559611 10.612425 9.504735 41 42 43 41 H 0.000000 42 H 6.565886 0.000000 43 H 7.118350 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964109452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2072 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2272 1516. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 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 -0.000000072 -0.000000140 -0.000000994 2 9 0.000000184 0.000001457 -0.000000078 3 9 0.000000247 0.000001268 0.000001006 4 8 0.000000033 0.000000748 -0.000000957 5 1 0.000000091 0.000001290 -0.000000845 6 7 0.000000383 0.000002513 0.000000171 7 7 0.000000266 0.000001957 -0.000000529 8 7 0.000000169 0.000001691 -0.000000127 9 7 -0.000000052 -0.000000737 -0.000000116 10 7 -0.000000521 -0.000003725 0.000000606 11 6 0.000000232 0.000002309 -0.000000461 12 6 0.000000412 0.000002020 0.000000584 13 6 0.000000208 0.000000930 -0.000000028 14 6 0.000000147 0.000001026 -0.000000330 15 6 0.000000070 0.000000542 0.000000316 16 6 0.000000107 0.000001166 -0.000000162 17 6 0.000000282 0.000001132 0.000000235 18 6 0.000000182 0.000001366 0.000000926 19 6 0.000000285 0.000000933 0.000001109 20 6 0.000000347 0.000001408 0.000000656 21 6 -0.000000071 0.000000332 0.000000160 22 6 -0.000000025 -0.000000136 -0.000000268 23 6 -0.000000202 -0.000000857 -0.000000965 24 6 -0.000000241 -0.000001076 -0.000000434 25 6 -0.000000257 -0.000001617 -0.000000190 26 6 -0.000000349 -0.000002037 -0.000000572 27 6 -0.000000411 -0.000002549 -0.000000376 28 6 -0.000000387 -0.000002751 0.000000172 29 6 -0.000000289 -0.000002290 0.000000649 30 6 -0.000000222 -0.000001776 0.000000417 31 6 -0.000000420 -0.000003195 0.000000528 32 1 0.000000371 0.000002813 -0.000000744 33 1 0.000000322 0.000001869 0.000000779 34 1 0.000000122 0.000001000 -0.000000592 35 1 0.000000265 0.000001151 0.000001164 36 1 0.000000079 0.000000061 0.000000430 37 1 -0.000000262 -0.000001039 -0.000001368 38 1 -0.000000370 -0.000001937 -0.000001063 39 1 -0.000000483 -0.000002881 -0.000000689 40 1 -0.000000268 -0.000002411 0.000001098 41 1 -0.000000153 -0.000001446 0.000000720 42 1 0.000000163 0.000000849 0.000000462 43 1 0.000000091 0.000000771 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 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 20 21 22 23 24 25 26 27 28 29 30 90 Trust test= 0.00D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00107 0.00243 0.00426 0.00811 Eigenvalues --- 0.01193 0.01492 0.01573 0.01726 0.01782 Eigenvalues --- 0.01814 0.01894 0.01972 0.02017 0.02085 Eigenvalues --- 0.02107 0.02146 0.02161 0.02170 0.02186 Eigenvalues --- 0.02206 0.02213 0.02234 0.02253 0.02380 Eigenvalues --- 0.02494 0.02517 0.02546 0.02587 0.02772 Eigenvalues --- 0.03271 0.03506 0.04282 0.05208 0.05756 Eigenvalues --- 0.05870 0.05987 0.06654 0.06729 0.07449 Eigenvalues --- 0.07994 0.08534 0.09201 0.10189 0.12196 Eigenvalues --- 0.12883 0.14442 0.15770 0.15828 0.15990 Eigenvalues --- 0.16002 0.16004 0.16020 0.16047 0.16171 Eigenvalues --- 0.16477 0.17005 0.18172 0.19914 0.21029 Eigenvalues --- 0.21890 0.22290 0.22798 0.22871 0.23593 Eigenvalues --- 0.23962 0.24246 0.24682 0.24809 0.24956 Eigenvalues --- 0.25100 0.26024 0.27347 0.27682 0.28452 Eigenvalues --- 0.29743 0.30001 0.30718 0.31742 0.32651 Eigenvalues --- 0.33263 0.34003 0.34324 0.34550 0.34981 Eigenvalues --- 0.35002 0.35231 0.35274 0.35365 0.35428 Eigenvalues --- 0.35467 0.35577 0.35637 0.35698 0.35926 Eigenvalues --- 0.36172 0.36205 0.37491 0.40249 0.42087 Eigenvalues --- 0.42519 0.42608 0.45799 0.45912 0.46527 Eigenvalues --- 0.46640 0.47783 0.48042 0.49666 0.49946 Eigenvalues --- 0.50809 0.51725 0.52044 0.52427 0.53744 Eigenvalues --- 0.55066 0.55401 0.56986 0.58976 0.61741 Eigenvalues --- 0.65055 0.68150 1.30024 Eigenvalue 1 is 7.80D-05 Eigenvector: D87 D88 D85 D86 D92 1 -0.50327 -0.49924 -0.48081 -0.47678 -0.06237 D83 D90 D4 D99 D84 1 -0.06219 -0.05836 0.05013 0.04851 -0.04063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.22210248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16167 0.83833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 0.00000 -0.00000 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A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07915 0.00000 -0.00000 0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 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3.06664 D55 -2.48408 0.00000 0.00000 0.00000 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00001 0.00000 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00000 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00001 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27039 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00000 -0.00001 2.65592 D73 2.74661 0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00000 0.00000 -0.11293 D76 3.01542 0.00000 0.00000 0.00000 0.00000 3.01543 D77 1.20662 -0.00000 -0.00000 0.00000 0.00000 1.20662 D78 -1.94821 0.00000 0.00000 0.00000 0.00000 -1.94821 D79 -2.73021 -0.00000 0.00000 0.00000 0.00000 -2.73020 D80 0.39815 0.00000 0.00000 0.00000 0.00000 0.39815 D81 0.00819 -0.00000 -0.00000 0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 0.00000 -0.00000 0.00000 0.00325 D85 -3.05904 -0.00000 -0.00000 0.00000 -0.00000 -3.05904 D86 0.08387 -0.00000 -0.00000 0.00000 -0.00000 0.08387 D87 0.08881 -0.00000 -0.00000 0.00000 -0.00000 0.08881 D88 -3.05147 -0.00000 -0.00000 0.00000 -0.00000 -3.05147 D89 -3.13539 0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01192 0.00000 -0.00000 0.00000 -0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.214438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646312 5.301169 7.296623 2 9 0 -1.111849 7.921444 3.842692 3 9 0 3.888680 9.620256 3.883434 4 8 0 3.115064 5.624581 4.903695 5 1 0 3.257106 5.387646 3.965584 6 7 0 5.256367 7.457090 0.950232 7 7 0 4.349496 6.053181 2.457965 8 7 0 4.951254 7.088489 3.082105 9 7 0 2.054181 7.542689 8.479313 10 7 0 -0.390742 9.413257 15.446698 11 6 0 4.555721 6.320172 1.180936 12 6 0 5.483457 7.914701 2.169799 13 6 0 4.939470 7.173629 4.534503 14 6 0 3.539696 6.927058 5.063234 15 6 0 2.419470 8.005472 4.927337 16 6 0 1.063557 7.509389 4.595169 17 6 0 0.117151 8.360217 4.154969 18 6 0 0.345689 9.791538 4.256681 19 6 0 1.633335 10.180040 4.202794 20 6 0 2.658845 9.344522 4.365251 21 6 0 3.075374 7.577885 6.296565 22 6 0 2.296017 6.917898 7.364737 23 6 0 1.008620 5.522751 8.872121 24 6 0 1.323594 6.765068 9.351142 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296788 6.535711 11.627027 27 6 0 -0.052108 7.069633 12.857139 28 6 0 0.257851 8.404605 13.144285 29 6 0 0.916721 9.196124 12.197378 30 6 0 1.259946 8.651478 10.968996 31 6 0 -0.101451 8.963272 14.419635 32 1 0 4.187694 5.672910 0.398140 33 1 0 6.011210 8.818540 2.437663 34 1 0 0.834425 6.458589 4.722412 35 1 0 -0.485711 10.427519 4.555546 36 1 0 3.702617 8.371871 6.689585 37 1 0 0.444429 4.734133 9.347966 38 1 0 0.058258 5.498426 11.419082 39 1 0 -0.559648 6.460514 13.596447 40 1 0 1.154497 10.228826 12.426582 41 1 0 1.769693 9.255058 10.227682 42 1 0 5.325965 8.148598 4.820321 43 1 0 5.584700 6.391717 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944122 5.281374 0.000000 4 O 2.826293 4.926266 4.195812 0.000000 5 H 3.701075 5.052029 4.280260 0.977940 0.000000 6 N 7.612961 7.009716 3.892754 4.855218 4.167972 7 N 5.593330 5.935838 3.868894 2.772925 1.977162 8 N 5.646177 6.167133 2.860251 2.972005 2.558034 9 N 2.567007 5.627207 5.366915 4.194002 5.144414 10 N 9.353213 11.721709 12.331479 11.738810 12.701509 11 C 6.848697 6.463000 4.317291 4.051947 3.210961 12 C 6.916542 6.804166 2.896339 4.281136 3.816738 13 C 4.688316 6.136472 2.741174 2.421634 2.518682 14 C 3.349096 4.910743 2.960918 1.379207 1.911670 15 C 3.677573 3.695095 2.419885 2.480534 2.911978 16 C 3.537470 2.338462 3.597728 2.802922 3.116060 17 C 4.643931 1.341820 3.985706 4.126957 4.327974 18 C 5.576405 2.406877 3.566712 5.044958 5.287283 19 C 5.777138 3.573089 2.345619 4.841382 5.065564 20 C 5.095770 4.064032 1.349322 3.786294 4.021756 21 C 2.868060 4.865425 3.264345 2.399387 3.203693 22 C 1.743722 5.002545 4.686021 2.898316 3.849624 23 C 1.714043 5.961986 7.069038 4.493983 5.398893 24 C 2.543265 6.132831 6.680389 4.928474 5.885575 25 C 3.989074 7.155951 7.742112 6.384723 7.345214 26 C 4.700820 8.031213 9.076306 7.346838 8.293325 27 C 6.077124 9.116408 10.127333 8.681960 9.635338 28 C 6.764191 9.414305 10.021182 9.154207 10.116626 29 C 6.302411 8.691414 8.839349 8.413468 9.367195 30 C 4.985998 7.546030 7.619315 7.027905 7.980541 31 C 8.197742 10.676050 11.285580 10.585175 11.547822 32 H 7.361106 6.708651 5.274299 4.631727 3.697841 33 H 7.418472 7.315521 2.690378 4.966926 4.657324 34 H 2.936893 2.588790 4.475321 2.435107 2.754831 35 H 6.191808 2.679668 4.498744 6.012902 6.305319 36 H 3.745143 5.611307 3.076941 3.328997 4.065004 37 H 2.444190 6.548969 8.099270 5.260868 6.108050 38 H 4.422160 8.040016 9.404659 7.197934 8.111692 39 H 6.774816 9.878005 11.140656 9.474504 10.414998 40 H 7.130229 9.172977 8.990633 9.035304 9.972286 41 H 4.923370 7.130913 6.698728 6.582950 7.508871 42 H 5.270652 6.515582 2.260382 3.356441 3.554379 43 H 4.715432 6.956766 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680050 14.229096 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412549 12 C 1.322241 2.198673 1.340958 7.190848 14.595477 13 C 3.609401 2.432177 1.454939 4.901288 12.349215 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915900 3.692457 3.264303 3.600574 10.978894 16 C 5.555894 4.181576 4.192936 4.008618 11.112847 17 C 6.123521 5.110282 5.112424 4.808367 11.352093 18 C 6.363726 5.765516 5.467846 5.080048 11.220603 19 C 5.578528 5.239554 4.671425 5.041959 11.450338 20 C 4.687417 4.162808 3.462844 4.531857 11.493614 21 C 5.775344 4.322379 3.753823 2.410075 9.955275 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251497 7.177756 2.308169 7.766551 24 C 9.301660 7.561663 7.250196 1.377874 6.863502 25 C 10.628407 8.974017 8.577667 2.459861 5.388405 26 C 11.808485 10.036382 9.746040 3.743065 4.831445 27 C 13.042410 11.337994 10.981133 4.881147 3.508998 28 C 13.212792 11.681959 11.180682 5.072638 2.595990 29 C 12.180109 10.794360 10.188611 4.225124 3.509229 30 C 10.852353 9.419878 8.847131 2.838792 4.832691 31 C 14.573936 13.090497 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168221 33 H 2.153088 3.226285 2.128824 7.333990 14.511157 34 H 5.897450 4.200929 4.476122 4.096020 11.191131 35 H 7.402242 6.849372 6.548338 5.492653 10.938690 36 H 6.015907 4.868406 4.027415 2.570605 9.722505 37 H 10.054411 8.028795 8.069416 3.351693 7.732157 38 H 11.851309 9.951085 9.796678 4.099386 5.634643 39 H 13.955141 12.179138 11.887632 5.847073 3.488646 40 H 12.498579 11.270198 10.563916 4.858569 3.489129 41 H 10.072769 8.790671 8.116380 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945697 12.132601 43 H 4.146392 2.796503 2.086430 5.127196 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123139 2.682663 1.560882 0.000000 16 C 5.026573 5.057886 3.890902 2.586398 1.481530 17 C 5.719052 5.739043 4.980642 3.820039 2.454194 18 C 6.263782 5.854422 5.294663 4.365485 2.817868 19 C 5.707061 4.907980 4.480967 3.867358 2.423162 20 C 4.783796 3.852640 3.153200 2.665935 1.471835 21 C 5.472013 4.789834 2.596755 1.469787 1.577284 22 C 6.610820 6.175822 3.881168 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783935 4.869879 24 C 8.797548 8.378413 6.036679 4.829441 4.723303 25 C 10.196601 9.648357 7.316117 6.184784 5.964262 26 C 11.282987 10.873928 8.500902 7.331642 7.179959 27 C 12.574876 12.065482 9.705305 8.582909 8.358603 28 C 12.881702 12.164962 9.877307 8.846300 8.505888 29 C 11.953051 11.092767 8.887781 7.932507 7.518604 30 C 10.587882 9.788093 7.558150 6.561166 6.185746 31 C 14.280700 13.503673 11.239641 10.244332 9.867935 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071819 4.445240 34 H 5.138994 5.499963 4.171090 2.766607 2.224232 35 H 7.326276 6.901957 6.326201 5.358626 3.800607 36 H 5.939905 4.879433 2.758617 2.181523 2.210482 37 H 9.280012 9.329196 7.023245 5.722633 5.843321 38 H 11.212586 10.991834 8.604067 7.386352 7.348697 39 H 13.428761 13.007770 10.623920 9.478291 9.295994 40 H 12.381860 11.370869 9.270661 8.414852 7.923518 41 H 9.910556 8.973187 6.840477 5.934982 5.484280 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734911 4.063566 3.637934 2.650373 22 C 3.088580 4.138883 4.660644 4.591144 3.875186 23 C 4.716149 5.576509 6.321733 6.624441 6.135230 24 C 4.820883 5.567784 6.005777 6.185747 5.770233 25 C 6.076426 6.648220 6.898233 7.102495 6.836221 26 C 7.140239 7.693682 8.057593 8.377752 8.136468 27 C 8.348547 8.798979 9.029668 9.349494 9.199812 28 C 8.633536 8.990527 8.995599 9.219240 9.149844 29 C 7.788466 8.125171 7.983437 8.086718 8.024913 30 C 6.478317 6.915329 6.869554 6.946755 6.785769 31 C 9.999557 10.284690 10.206449 10.434264 10.433370 32 H 5.545083 6.156679 6.827330 6.427624 5.617481 33 H 5.554095 6.156226 6.029401 4.912754 3.902640 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477799 4.390897 4.382173 3.706147 2.727276 37 H 5.538452 6.342147 7.176928 7.585789 7.140503 38 H 7.184733 7.807731 8.355443 8.744895 8.444646 39 H 9.206407 9.654452 9.957239 10.338509 10.192702 40 H 8.290635 8.543265 8.221476 8.237861 8.248036 41 H 5.938955 6.356846 6.161855 6.097005 5.930151 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297428 7.325429 9.051929 9.463198 10.891767 33 H 5.004946 6.456869 8.791495 8.601551 9.775744 34 H 2.958485 3.054357 4.257490 4.664585 6.008196 35 H 4.881894 5.286493 6.702432 6.299593 7.006763 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201731 7.348499 43 H 3.087604 4.117347 6.093126 6.141646 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234554 13.615066 12.741049 11.366027 33 H 11.059400 12.181460 12.161588 11.015826 9.766579 34 H 6.925944 8.205675 8.662987 7.960903 6.633976 35 H 8.109520 8.965482 8.855027 7.866432 6.879969 36 H 6.272917 7.337064 7.316463 6.227070 4.935401 37 H 2.908883 4.244456 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615409 9.730276 9.748830 8.657928 7.388613 43 H 8.523282 9.739190 9.983617 9.070118 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059097 5.528204 6.130950 0.000000 35 H 9.979576 7.856910 7.020272 4.186049 0.000000 36 H 8.635645 6.863087 4.858802 3.969501 5.130487 37 H 6.626117 9.746421 9.768507 4.951928 7.499807 38 H 4.586282 11.770465 11.275047 6.809533 8.467585 39 H 2.674206 14.048234 13.162634 8.982869 9.873221 40 H 2.674191 13.215146 11.196208 8.583202 8.042572 41 H 4.599868 10.737710 8.880620 6.245235 6.215677 42 H 11.057458 5.194264 2.568160 4.799963 6.248133 43 H 11.346098 4.809641 3.514659 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241159 0.000000 39 H 8.338161 4.694481 2.459337 0.000000 40 H 6.546322 6.338275 4.959182 4.301983 0.000000 41 H 4.127269 4.792597 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849622 10.700956 8.920970 43 H 3.241992 6.968887 8.559612 10.612425 9.504735 41 42 43 41 H 0.000000 42 H 6.565887 0.000000 43 H 7.118349 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964737986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1953 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2572 815. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000105 -0.000000146 -0.000001045 2 9 0.000000160 0.000001424 -0.000000112 3 9 0.000000268 0.000001299 0.000001108 4 8 0.000000065 0.000000853 -0.000000852 5 1 0.000000127 0.000001288 -0.000000833 6 7 0.000000374 0.000002612 0.000000044 7 7 0.000000362 0.000002005 -0.000000443 8 7 0.000000258 0.000001621 -0.000000144 9 7 -0.000000072 -0.000000714 -0.000000074 10 7 -0.000000471 -0.000003714 0.000000611 11 6 0.000000277 0.000002389 -0.000000447 12 6 0.000000252 0.000001913 0.000000605 13 6 0.000000211 0.000000993 -0.000000137 14 6 0.000000116 0.000000635 -0.000000220 15 6 0.000000064 0.000001012 0.000000144 16 6 0.000000115 0.000001055 -0.000000048 17 6 0.000000344 0.000001328 0.000000272 18 6 0.000000207 0.000001092 0.000000784 19 6 0.000000354 0.000001283 0.000001109 20 6 0.000000153 0.000001040 0.000000802 21 6 0.000000012 0.000000262 0.000000091 22 6 -0.000000098 -0.000000197 -0.000000203 23 6 -0.000000200 -0.000000868 -0.000001002 24 6 -0.000000158 -0.000001027 -0.000000471 25 6 -0.000000261 -0.000001612 -0.000000194 26 6 -0.000000363 -0.000002047 -0.000000556 27 6 -0.000000409 -0.000002602 -0.000000380 28 6 -0.000000353 -0.000002743 0.000000148 29 6 -0.000000272 -0.000002280 0.000000611 30 6 -0.000000227 -0.000001744 0.000000415 31 6 -0.000000499 -0.000003192 0.000000599 32 1 0.000000361 0.000002816 -0.000000744 33 1 0.000000319 0.000001859 0.000000769 34 1 0.000000112 0.000001032 -0.000000566 35 1 0.000000222 0.000001151 0.000001024 36 1 0.000000053 0.000000049 0.000000444 37 1 -0.000000248 -0.000001029 -0.000001373 38 1 -0.000000362 -0.000001931 -0.000001066 39 1 -0.000000472 -0.000002873 -0.000000675 40 1 -0.000000274 -0.000002411 0.000001109 41 1 -0.000000164 -0.000001459 0.000000711 42 1 0.000000147 0.000000817 0.000000466 43 1 0.000000078 0.000000764 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000046 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 91 DE= -6.37D-12 DEPred=-8.21D-12 R= 7.75D-01 Trust test= 7.75D-01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00150 0.00229 0.00346 0.00825 Eigenvalues --- 0.01131 0.01523 0.01568 0.01684 0.01781 Eigenvalues --- 0.01815 0.01895 0.01999 0.02023 0.02082 Eigenvalues --- 0.02105 0.02147 0.02160 0.02185 0.02192 Eigenvalues --- 0.02206 0.02211 0.02225 0.02255 0.02387 Eigenvalues --- 0.02454 0.02521 0.02540 0.02563 0.02753 Eigenvalues --- 0.03285 0.03636 0.04334 0.05209 0.05741 Eigenvalues --- 0.05876 0.05974 0.06717 0.06739 0.07447 Eigenvalues --- 0.07953 0.08521 0.09165 0.09729 0.12187 Eigenvalues --- 0.12948 0.14370 0.15770 0.15917 0.15977 Eigenvalues --- 0.16000 0.16006 0.16018 0.16053 0.16179 Eigenvalues --- 0.16404 0.16946 0.18173 0.19669 0.21115 Eigenvalues --- 0.21999 0.22372 0.22844 0.22850 0.23727 Eigenvalues --- 0.23956 0.24247 0.24610 0.24707 0.24867 Eigenvalues --- 0.25094 0.26016 0.27003 0.27671 0.28456 Eigenvalues --- 0.28887 0.30030 0.30484 0.31721 0.32773 Eigenvalues --- 0.33326 0.34041 0.34351 0.34575 0.34975 Eigenvalues --- 0.35001 0.35246 0.35270 0.35361 0.35428 Eigenvalues --- 0.35470 0.35574 0.35636 0.35706 0.35925 Eigenvalues --- 0.36182 0.36287 0.37539 0.40158 0.42087 Eigenvalues --- 0.42552 0.43836 0.45806 0.45982 0.46462 Eigenvalues --- 0.46716 0.47186 0.48074 0.49272 0.50176 Eigenvalues --- 0.51085 0.51774 0.52007 0.52517 0.53591 Eigenvalues --- 0.54841 0.55512 0.57027 0.58885 0.61764 Eigenvalues --- 0.65034 0.68018 1.30075 Eigenvalue 1 is 8.21D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50295 0.49890 0.48061 0.47657 0.06279 D83 D90 D76 D4 D78 1 0.06185 0.05876 -0.05181 -0.05025 -0.05007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.53333953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.15008 -0.15008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00001 -0.00001 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00002 0.00002 2.94966 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00001 -0.00001 2.79968 R24 2.78136 -0.00000 0.00000 -0.00001 -0.00001 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00001 -0.00001 2.74579 R29 2.54368 0.00000 -0.00000 0.00001 0.00001 2.54369 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00001 0.00001 2.51849 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00582 0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 0.00000 -0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00001 -0.00001 2.11736 A25 2.10850 -0.00000 -0.00000 0.00000 0.00000 2.10851 A26 2.03198 -0.00000 0.00000 -0.00002 -0.00002 2.03197 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 0.00000 -0.00000 0.00001 0.00001 1.94751 A29 2.07652 0.00000 -0.00000 0.00001 0.00001 2.07653 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10969 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 0.00000 -0.00000 0.00000 0.00000 2.08171 A37 2.01747 0.00000 -0.00000 0.00002 0.00002 2.01749 A38 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06529 A39 2.18092 -0.00000 0.00000 -0.00001 -0.00001 2.18092 A40 2.15348 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0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A76 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00908 -0.00000 -0.00000 0.00000 0.00000 -0.00908 D4 3.13155 0.00000 -0.00000 0.00001 0.00001 3.13156 D5 -0.89802 0.00000 -0.00000 0.00002 0.00002 -0.89800 D6 1.64446 -0.00000 -0.00000 0.00001 0.00001 1.64447 D7 2.86402 0.00000 -0.00000 0.00001 0.00001 2.86402 D8 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 -0.00000 -0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 0.00000 0.00000 0.00000 0.00001 -3.13132 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D18 -3.13700 0.00000 -0.00000 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0.00002 0.00002 -0.86416 D37 2.91917 0.00000 -0.00000 0.00003 0.00003 2.91919 D38 1.61509 0.00000 -0.00000 0.00003 0.00003 1.61513 D39 -0.03995 -0.00000 0.00000 -0.00001 -0.00001 -0.03996 D40 -2.56014 -0.00000 0.00000 0.00000 0.00000 -2.56014 D41 2.45098 -0.00000 0.00000 -0.00002 -0.00002 2.45096 D42 -0.06921 -0.00000 0.00000 -0.00001 -0.00001 -0.06922 D43 0.07406 0.00000 -0.00000 0.00002 0.00002 0.07408 D44 2.66943 -0.00000 -0.00000 0.00001 0.00001 2.66944 D45 -2.39730 -0.00000 0.00000 0.00001 0.00001 -2.39729 D46 0.19807 -0.00000 0.00000 -0.00001 -0.00001 0.19806 D47 -2.87019 0.00000 -0.00000 0.00006 0.00006 -2.87013 D48 0.28648 0.00000 -0.00000 0.00005 0.00005 0.28653 D49 -0.28117 0.00000 -0.00000 0.00004 0.00004 -0.28113 D50 2.87549 0.00000 -0.00000 0.00003 0.00003 2.87553 D51 2.29927 0.00000 -0.00000 0.00007 0.00007 2.29934 D52 -0.82725 0.00000 -0.00000 0.00006 0.00006 -0.82719 D53 0.06233 -0.00000 0.00000 -0.00009 -0.00009 0.06225 D54 3.06664 -0.00000 0.00000 -0.00006 -0.00006 3.06658 D55 -2.48407 -0.00000 0.00000 -0.00007 -0.00007 -2.48414 D56 0.52024 -0.00000 0.00000 -0.00004 -0.00004 0.52020 D57 1.22965 -0.00000 0.00000 -0.00010 -0.00009 1.22955 D58 -2.04923 -0.00000 0.00000 -0.00007 -0.00006 -2.04930 D59 -0.20644 -0.00000 0.00000 -0.00003 -0.00003 -0.20646 D60 -2.55847 -0.00000 0.00000 -0.00002 -0.00002 -2.55850 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00001 -0.00001 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00001 -0.00001 -0.21000 D65 -0.02279 -0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00002 -0.00002 -2.83371 D68 0.50814 0.00000 0.00000 -0.00004 -0.00004 0.50810 D69 0.50614 -0.00000 0.00000 -0.00002 -0.00002 0.50612 D70 -2.43522 -0.00000 0.00000 -0.00003 -0.00003 -2.43525 D71 -0.27040 0.00000 -0.00000 0.00002 0.00002 -0.27038 D72 2.65592 0.00000 -0.00000 0.00004 0.00004 2.65596 D73 2.74661 -0.00000 -0.00000 0.00004 0.00004 2.74665 D74 -0.25212 -0.00000 -0.00000 0.00001 0.00001 -0.25212 D75 -0.11293 -0.00000 0.00000 -0.00006 -0.00006 -0.11299 D76 3.01543 -0.00000 0.00000 -0.00006 -0.00006 3.01537 D77 1.20662 -0.00000 0.00000 -0.00004 -0.00004 1.20658 D78 -1.94821 -0.00000 0.00000 -0.00004 -0.00004 -1.94825 D79 -2.73020 -0.00000 0.00000 -0.00004 -0.00004 -2.73025 D80 0.39815 -0.00000 0.00000 -0.00004 -0.00004 0.39811 D81 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 0.00001 0.00001 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00001 -0.00001 -3.13235 D84 0.00325 0.00000 0.00000 -0.00001 -0.00001 0.00325 D85 -3.05904 0.00000 -0.00000 -0.00008 -0.00008 -3.05911 D86 0.08387 -0.00000 -0.00000 -0.00008 -0.00008 0.08379 D87 0.08881 -0.00000 -0.00000 -0.00008 -0.00008 0.08872 D88 -3.05147 -0.00000 -0.00000 -0.00009 -0.00009 -3.05156 D89 -3.13539 -0.00000 0.00000 -0.00001 -0.00001 -3.13539 D90 0.01192 -0.00000 -0.00000 -0.00001 -0.00001 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00001 -0.00001 0.00489 D92 -3.13098 0.00000 -0.00000 -0.00001 -0.00001 -3.13099 D93 3.13650 0.00000 -0.00000 0.00001 0.00001 3.13650 D94 -0.00398 0.00000 -0.00000 0.00001 0.00001 -0.00397 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00001 0.00001 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000597 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-4.433816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646236 5.301196 7.296614 2 9 0 -1.111818 7.921326 3.842490 3 9 0 3.888680 9.620284 3.883532 4 8 0 3.115067 5.624584 4.903721 5 1 0 3.257141 5.387637 3.965618 6 7 0 5.256371 7.457143 0.950274 7 7 0 4.349528 6.053202 2.457997 8 7 0 4.951253 7.088525 3.082145 9 7 0 2.054152 7.542699 8.479323 10 7 0 -0.390593 9.413228 15.446780 11 6 0 4.555754 6.320204 1.180971 12 6 0 5.483439 7.914754 2.169844 13 6 0 4.939458 7.173652 4.534542 14 6 0 3.539680 6.927063 5.063258 15 6 0 2.419435 8.005470 4.927323 16 6 0 1.063551 7.509350 4.595112 17 6 0 0.117156 8.360140 4.154815 18 6 0 0.345655 9.791467 4.256473 19 6 0 1.633295 10.180017 4.202667 20 6 0 2.658805 9.344514 4.365230 21 6 0 3.075322 7.577901 6.296566 22 6 0 2.295966 6.917914 7.364739 23 6 0 1.008565 5.522774 8.872121 24 6 0 1.323562 6.765081 9.351152 25 6 0 0.953257 7.318342 10.667612 26 6 0 0.296703 6.535745 11.627016 27 6 0 -0.052156 7.069658 12.857143 28 6 0 0.257923 8.404591 13.144337 29 6 0 0.916872 9.196082 12.197462 30 6 0 1.260059 8.651445 10.969065 31 6 0 -0.101339 8.963247 14.419704 32 1 0 4.187749 5.672936 0.398169 33 1 0 6.011162 8.818609 2.437716 34 1 0 0.834428 6.458552 4.722391 35 1 0 -0.485790 10.427439 4.555230 36 1 0 3.702546 8.371902 6.689587 37 1 0 0.444376 4.734155 9.347968 38 1 0 0.058073 5.498490 11.419033 39 1 0 -0.559760 6.460562 13.596426 40 1 0 1.154739 10.228755 12.426703 41 1 0 1.769868 9.255003 10.227776 42 1 0 5.325941 8.148620 4.820374 43 1 0 5.584691 6.391740 4.943980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944090 5.281394 0.000000 4 O 2.826301 4.926236 4.195817 0.000000 5 H 3.701084 5.051984 4.280290 0.977940 0.000000 6 N 7.612963 7.009580 3.892784 4.855224 4.167982 7 N 5.593345 5.935740 3.868928 2.772936 1.977171 8 N 5.646187 6.167050 2.860260 2.972010 2.558038 9 N 2.567008 5.627340 5.366856 4.194000 5.144415 10 N 9.353218 11.722009 12.331413 11.738806 12.701513 11 C 6.848706 6.462867 4.317332 4.051955 3.210972 12 C 6.916544 6.804058 2.896346 4.281139 3.816743 13 C 4.688330 6.136440 2.741159 2.421633 2.518673 14 C 3.349097 4.910730 2.960911 1.379203 1.911668 15 C 3.677564 3.695090 2.419877 2.480541 2.911989 16 C 3.537454 2.338461 3.597741 2.802909 3.116049 17 C 4.643935 1.341820 3.985719 4.126936 4.327941 18 C 5.576423 2.406873 3.566709 5.044947 5.287254 19 C 5.777159 3.573102 2.345615 4.841394 5.065568 20 C 5.095756 4.064028 1.349324 3.786295 4.021762 21 C 2.868060 4.865447 3.264293 2.399384 3.203690 22 C 1.743722 5.002607 4.685973 2.898316 3.849627 23 C 1.714043 5.962069 7.068993 4.493986 5.398901 24 C 2.543266 6.132972 6.680335 4.928475 5.885580 25 C 3.989076 7.156146 7.742053 6.384722 7.345218 26 C 4.700823 8.031352 9.076245 7.346842 8.293333 27 C 6.077127 9.116590 10.127269 8.681962 9.635345 28 C 6.764195 9.414568 10.021118 9.154204 10.116630 29 C 6.302414 8.691729 8.839288 8.413460 9.367196 30 C 4.986000 7.546320 7.619256 7.027897 7.980542 31 C 8.197747 10.676335 11.285516 10.585172 11.547827 32 H 7.361116 6.708503 5.274349 4.631737 3.697853 33 H 7.418467 7.315418 2.690352 4.966924 4.657326 34 H 2.936857 2.588786 4.475342 2.435097 2.754832 35 H 6.191857 2.679647 4.498741 6.012906 6.305297 36 H 3.745146 5.611335 3.076857 3.328994 4.065001 37 H 2.444188 6.549053 8.099231 5.260872 6.108058 38 H 4.422163 8.040074 9.404600 7.197944 8.111703 39 H 6.774819 9.878151 11.140591 9.474509 10.415007 40 H 7.130232 9.173343 8.990574 9.035293 9.972285 41 H 4.923371 7.131247 6.698673 6.582937 7.508869 42 H 5.270656 6.515571 2.260351 3.356437 3.554374 43 H 4.715464 6.956734 3.797960 2.586347 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182182 6.613903 6.142394 0.000000 10 N 15.680024 14.229090 13.668349 7.617159 0.000000 11 C 1.355254 1.320839 2.088348 7.811431 15.412542 12 C 1.322240 2.198673 1.340958 7.190825 14.595435 13 C 3.609402 2.432173 1.454938 4.901274 12.349173 14 C 4.488279 2.864763 2.437912 3.775620 11.377416 15 C 4.915871 3.692449 3.264287 3.600597 10.978935 16 C 5.555836 4.181539 4.192897 4.008678 11.112964 17 C 6.123399 5.110198 5.112350 4.808486 11.352325 18 C 6.363580 5.765425 5.467767 5.080195 11.220878 19 C 5.578422 5.239504 4.671375 5.042058 11.450509 20 C 4.687371 4.162789 3.462819 4.531876 11.493663 21 C 5.775326 4.322374 3.753812 2.410074 9.955271 22 C 7.085205 5.388966 5.041852 1.300434 8.874885 23 C 9.194634 7.251508 7.177756 2.308167 7.766558 24 C 9.301650 7.561668 7.250187 1.377874 6.863504 25 C 10.628392 8.974019 8.577651 2.459861 5.388407 26 C 11.808476 10.036391 9.746037 3.743067 4.831447 27 C 13.042398 11.338000 10.981123 4.881148 3.508999 28 C 13.212771 11.681957 11.180657 5.072637 2.595990 29 C 12.180082 10.794350 10.188574 4.225120 3.509228 30 C 10.852329 9.419870 8.847098 2.838788 4.832691 31 C 14.573914 13.090493 12.553228 6.477054 1.158031 32 H 2.151781 2.100873 3.128986 8.564654 16.168231 33 H 2.153087 3.226284 2.128823 7.333954 14.511091 34 H 5.897425 4.200918 4.476105 4.096052 11.191216 35 H 7.402079 6.849280 6.548264 5.492863 10.939084 36 H 6.015885 4.868399 4.027402 2.570590 9.722477 37 H 10.054413 8.028810 8.069419 3.351692 7.732167 38 H 11.851310 9.951103 9.796689 4.099392 5.634644 39 H 13.955132 12.179148 11.887629 5.847076 3.488648 40 H 12.498545 11.270182 10.563869 4.858564 3.489126 41 H 10.072738 8.790656 8.116334 2.463715 5.650720 42 H 3.932005 3.305297 2.070178 4.945670 12.132539 43 H 4.146392 2.796489 2.086429 5.127189 12.455610 11 12 13 14 15 11 C 0.000000 12 C 2.093098 0.000000 13 C 3.481672 2.537113 0.000000 14 C 4.058674 3.622924 1.516484 0.000000 15 C 4.630241 4.123111 2.682669 1.560894 0.000000 16 C 5.026521 5.057834 3.890888 2.586394 1.481526 17 C 5.718937 5.738944 4.980617 3.820033 2.454190 18 C 6.263650 5.854306 5.294648 4.365490 2.817869 19 C 5.706976 4.907892 4.480969 3.867380 2.423179 20 C 4.783762 3.852596 3.153202 2.665943 1.471830 21 C 5.472001 4.789815 2.596757 1.469785 1.577285 22 C 6.610816 6.175808 3.881168 2.616051 2.671895 23 C 8.507187 8.406342 6.082097 4.783932 4.869884 24 C 8.797548 8.378395 6.036668 4.829436 4.723322 25 C 10.196599 9.648333 7.316097 6.184777 5.964289 26 C 11.282989 10.873914 8.500899 7.331641 7.179970 27 C 12.574877 12.065462 9.705293 8.582906 8.358622 28 C 12.881698 12.164927 9.877274 8.846291 8.505925 29 C 11.953042 11.092721 8.887731 7.932493 7.518655 30 C 10.587874 9.788051 7.558104 6.561153 6.185797 31 C 14.280695 13.503635 11.239605 10.244323 9.867976 32 H 1.080353 3.137418 4.463944 4.874000 5.392669 33 H 3.152720 1.080371 2.872474 4.071810 4.445203 34 H 5.138975 5.499938 4.171082 2.766601 2.224230 35 H 7.326129 6.901837 6.326205 5.358650 3.800621 36 H 5.939889 4.879411 2.758618 2.181520 2.210480 37 H 9.280023 9.329192 7.023245 5.722630 5.843326 38 H 11.212594 10.991834 8.604086 7.386358 7.348692 39 H 13.428765 13.007756 10.623918 9.478291 9.296004 40 H 12.381848 11.370814 9.270596 8.414834 7.923582 41 H 9.910544 8.973135 6.840411 5.934963 5.484348 42 H 4.145064 2.665485 1.087029 2.177595 2.911994 43 H 3.901803 3.166332 1.093322 2.117279 3.552921 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453012 0.000000 19 C 2.758819 2.369161 1.346062 0.000000 20 C 2.442439 2.733724 2.358444 1.332728 0.000000 21 C 2.635690 3.734935 4.063610 3.637975 2.650370 22 C 3.088604 4.138942 4.660722 4.591203 3.875189 23 C 4.716175 5.576579 6.321819 6.624500 6.135230 24 C 4.820939 5.567903 6.005919 6.185840 5.770248 25 C 6.076504 6.648378 6.898422 7.102616 6.836248 26 C 7.140282 7.693793 8.057731 8.377837 8.136476 27 C 8.348610 8.799121 9.029841 9.349600 9.199830 28 C 8.633640 8.990734 8.995846 9.219395 9.149885 29 C 7.788601 8.125424 7.983738 8.086911 8.024975 30 C 6.478446 6.915569 6.869838 6.946940 6.785828 31 C 9.999670 10.284913 10.206714 10.434430 10.433418 32 H 5.545030 6.156556 6.827187 6.427536 5.617449 33 H 5.554040 6.156129 6.029286 4.912657 3.902586 34 H 1.082993 2.110133 3.400632 3.841563 3.432884 35 H 3.304133 2.190342 1.088585 2.162415 3.331262 36 H 3.477803 4.390926 4.382228 3.706191 2.727271 37 H 5.538476 6.342214 7.177009 7.585846 7.140503 38 H 7.184736 7.807778 8.355514 8.744938 8.444634 39 H 9.206451 9.654565 9.957380 10.338595 10.192709 40 H 8.290795 8.543561 8.221830 8.238091 8.248117 41 H 5.939115 6.357129 6.162194 6.097232 5.930233 42 H 4.315944 5.255393 5.274484 4.259551 2.958198 43 H 4.670275 5.864412 6.283176 5.523959 4.196980 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889539 2.424050 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865859 3.587782 2.539864 1.475225 0.000000 26 C 6.100862 4.723358 3.020316 2.507308 1.401419 27 C 7.285644 5.975216 4.404359 3.778537 2.422136 28 C 7.450713 6.306154 5.207702 4.267532 2.792417 29 C 6.488297 5.517895 4.955753 3.765188 2.422328 30 C 5.126395 4.131513 3.774785 2.485969 1.400774 31 C 8.831520 7.726771 6.621512 5.705480 4.230376 32 H 6.297417 7.325429 9.051940 9.463205 10.891775 33 H 5.004920 6.456846 8.791476 8.601520 9.775704 34 H 2.958475 3.054359 4.257495 4.664616 6.008245 35 H 4.881970 5.286613 6.702565 6.299801 7.007036 36 H 1.085501 2.132692 4.487595 3.914762 4.949066 37 H 4.931513 3.482870 1.080120 2.213061 2.945919 38 H 6.298207 4.843576 2.718600 2.735297 2.162833 39 H 8.231053 6.870100 5.065387 4.654244 3.406311 40 H 6.949406 6.155286 5.899379 4.635143 3.406685 41 H 4.468925 3.733061 4.043132 2.677194 2.147316 42 H 2.751390 4.143570 6.476994 6.201706 7.348464 43 H 3.087620 4.117359 6.093137 6.141642 7.420831 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437960 2.455468 3.722571 32 H 11.915187 13.234563 13.615075 12.741056 11.366034 33 H 11.059373 12.181424 12.161533 11.015757 9.766515 34 H 6.925963 8.205710 8.663060 7.961002 6.634070 35 H 8.109731 8.965740 8.855382 7.866856 6.880365 36 H 6.272913 7.337054 7.316439 6.227033 4.935363 37 H 2.908882 4.244459 5.283870 5.315229 4.317228 38 H 1.084481 2.132810 3.385563 3.875005 3.404169 39 H 2.148897 1.084066 2.156905 3.408902 3.874886 40 H 3.874796 3.409071 2.155656 1.084226 2.150281 41 H 3.394474 3.874155 3.393451 2.147263 1.083373 42 H 8.615392 9.730249 9.748778 8.657857 7.388547 43 H 8.523293 9.739187 9.983580 9.070054 7.753087 31 32 33 34 35 31 C 0.000000 32 H 15.027504 0.000000 33 H 13.451826 4.168914 0.000000 34 H 10.059177 5.528187 6.130919 0.000000 35 H 9.979956 7.856743 7.020155 4.186046 0.000000 36 H 8.635620 6.863074 4.858772 3.969492 5.130582 37 H 6.626125 9.746438 9.768492 4.951934 7.499935 38 H 4.586282 11.770476 11.275039 6.809512 8.467710 39 H 2.674205 14.048245 13.162606 8.982887 9.873440 40 H 2.674191 13.215152 11.196124 8.583324 8.043065 41 H 4.599870 10.737715 8.880542 6.245354 6.216139 42 H 11.057401 5.194265 2.568165 4.799960 6.248163 43 H 11.346054 4.809628 3.514673 4.755898 7.299914 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626185 2.241149 0.000000 39 H 8.338159 4.694482 2.459337 0.000000 40 H 6.546275 6.338285 4.959181 4.301981 0.000000 41 H 4.127213 4.792604 4.296594 4.958213 2.482309 42 H 2.485805 7.482469 8.849628 10.700939 8.920881 43 H 3.242014 6.968897 8.559656 10.612438 9.504646 41 42 43 41 H 0.000000 42 H 6.565800 0.000000 43 H 7.118261 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277720 0.0637774 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3946705818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000016 -0.000014 0.000007 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2468. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3226 239. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000000216 -0.000000723 2 9 -0.000000000 0.000001358 -0.000000187 3 9 0.000000081 0.000000850 0.000001137 4 8 -0.000000295 -0.000000293 -0.000001225 5 1 -0.000000149 0.000001315 -0.000000940 6 7 -0.000000183 0.000001751 0.000000801 7 7 0.000000198 0.000001884 -0.000000770 8 7 0.000000545 0.000001449 -0.000000286 9 7 -0.000000125 -0.000000523 -0.000000091 10 7 -0.000000698 -0.000003787 0.000000740 11 6 0.000000091 0.000002014 -0.000001525 12 6 0.000000691 0.000003279 0.000001249 13 6 0.000000258 0.000000849 0.000000385 14 6 0.000000668 0.000003945 -0.000000297 15 6 -0.000000801 -0.000001258 0.000000734 16 6 0.000000433 0.000001129 -0.000000279 17 6 0.000000415 0.000001413 0.000000058 18 6 -0.000000046 0.000002118 0.000001041 19 6 -0.000000231 -0.000000791 0.000001248 20 6 0.000001617 0.000002932 0.000000267 21 6 0.000000245 0.000000242 0.000000734 22 6 -0.000000060 -0.000000058 -0.000001166 23 6 -0.000000668 -0.000001054 -0.000000445 24 6 -0.000000206 -0.000001405 -0.000000477 25 6 -0.000000239 -0.000001796 -0.000000216 26 6 -0.000000541 -0.000002202 -0.000000134 27 6 -0.000000412 -0.000002982 -0.000000709 28 6 -0.000000528 -0.000002550 0.000000475 29 6 -0.000000265 -0.000002279 0.000000572 30 6 -0.000000166 -0.000001321 0.000000541 31 6 0.000000026 -0.000003153 -0.000000117 32 1 0.000000353 0.000002713 -0.000000667 33 1 0.000000495 0.000001757 0.000000707 34 1 0.000000157 0.000000968 -0.000000526 35 1 0.000000371 0.000001177 0.000001291 36 1 0.000000168 -0.000000029 0.000000073 37 1 -0.000000327 -0.000001065 -0.000001409 38 1 -0.000000369 -0.000001911 -0.000001043 39 1 -0.000000481 -0.000002969 -0.000000730 40 1 -0.000000247 -0.000002333 0.000001003 41 1 -0.000000217 -0.000001385 0.000000848 42 1 0.000000333 0.000000865 0.000000393 43 1 -0.000000145 0.000000921 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003945 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001295 RMS 0.000000279 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 38 49 51 57 63 66 86 92 DE= 1.59D-10 DEPred=-4.43D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00143 0.00258 0.00308 0.00818 Eigenvalues --- 0.01216 0.01528 0.01575 0.01729 0.01777 Eigenvalues --- 0.01815 0.01898 0.01991 0.02015 0.02083 Eigenvalues --- 0.02104 0.02146 0.02159 0.02178 0.02187 Eigenvalues --- 0.02205 0.02217 0.02233 0.02255 0.02383 Eigenvalues --- 0.02478 0.02520 0.02546 0.02571 0.02786 Eigenvalues --- 0.03249 0.03619 0.04266 0.05208 0.05723 Eigenvalues --- 0.05883 0.05959 0.06711 0.06727 0.07452 Eigenvalues --- 0.08046 0.08489 0.09176 0.10394 0.12544 Eigenvalues --- 0.12818 0.13936 0.15743 0.15793 0.15964 Eigenvalues --- 0.16001 0.16006 0.16012 0.16049 0.16171 Eigenvalues --- 0.16441 0.17024 0.18112 0.19583 0.21139 Eigenvalues --- 0.21988 0.22365 0.22697 0.22877 0.23722 Eigenvalues --- 0.23948 0.24235 0.24625 0.24721 0.24848 Eigenvalues --- 0.25090 0.26002 0.27318 0.27693 0.28386 Eigenvalues --- 0.29472 0.30333 0.30806 0.31851 0.32732 Eigenvalues --- 0.33178 0.33861 0.34417 0.34574 0.34916 Eigenvalues --- 0.35003 0.35207 0.35261 0.35358 0.35428 Eigenvalues --- 0.35466 0.35576 0.35639 0.35694 0.35926 Eigenvalues --- 0.36165 0.36217 0.37492 0.39997 0.41990 Eigenvalues --- 0.42533 0.42915 0.45807 0.46026 0.46406 Eigenvalues --- 0.46612 0.47920 0.48070 0.48884 0.50021 Eigenvalues --- 0.50949 0.51772 0.52038 0.52379 0.53334 Eigenvalues --- 0.54546 0.55398 0.56959 0.58825 0.61555 Eigenvalues --- 0.64954 0.67980 1.29775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.37935766D-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: 0.25515 0.74485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00001 0.00000 0.00001 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94966 -0.00000 -0.00002 0.00000 -0.00001 2.94965 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00001 -0.00000 0.00000 2.79968 R24 2.78136 0.00000 0.00001 0.00000 0.00001 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74579 0.00000 0.00001 -0.00000 0.00000 2.74580 R29 2.54369 -0.00000 -0.00001 0.00000 -0.00001 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51849 -0.00000 -0.00001 0.00000 -0.00001 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 0.00000 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 -0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 -0.00000 -0.00000 -0.00000 -0.00000 2.00201 A24 2.11736 0.00000 0.00001 0.00000 0.00001 2.11737 A25 2.10851 0.00000 -0.00000 0.00000 -0.00000 2.10850 A26 2.03197 0.00000 0.00001 -0.00000 0.00001 2.03198 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94751 0.00000 -0.00000 0.00000 -0.00000 1.94751 A29 2.07653 0.00000 -0.00001 0.00000 -0.00000 2.07653 A30 2.10659 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A31 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 0.00000 2.09758 A34 2.10968 0.00000 0.00000 -0.00000 0.00000 2.10968 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 -0.00000 0.00000 -0.00000 2.08171 A37 2.01749 -0.00000 -0.00001 0.00000 -0.00001 2.01748 A38 2.06529 0.00000 0.00001 0.00000 0.00001 2.06530 A39 2.18092 0.00000 0.00001 -0.00000 0.00000 2.18092 A40 2.15346 0.00000 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A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 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0.00000 -0.00001 -0.86417 D37 2.91919 0.00000 -0.00002 0.00001 -0.00002 2.91918 D38 1.61513 -0.00000 -0.00003 0.00000 -0.00002 1.61510 D39 -0.03996 0.00000 0.00001 -0.00001 0.00000 -0.03996 D40 -2.56014 0.00000 -0.00000 0.00000 0.00000 -2.56014 D41 2.45096 -0.00000 0.00002 -0.00001 0.00001 2.45097 D42 -0.06922 -0.00000 0.00001 -0.00000 0.00001 -0.06921 D43 0.07408 -0.00000 -0.00002 0.00000 -0.00001 0.07407 D44 2.66944 0.00000 -0.00000 0.00000 -0.00000 2.66944 D45 -2.39729 -0.00000 -0.00000 0.00000 -0.00000 -2.39729 D46 0.19806 0.00000 0.00001 0.00000 0.00001 0.19807 D47 -2.87013 0.00000 -0.00004 0.00002 -0.00003 -2.87016 D48 0.28653 0.00000 -0.00003 0.00001 -0.00002 0.28651 D49 -0.28113 -0.00000 -0.00003 0.00001 -0.00002 -0.28115 D50 2.87553 -0.00000 -0.00002 0.00001 -0.00002 2.87551 D51 2.29934 -0.00000 -0.00005 0.00002 -0.00003 2.29930 D52 -0.82719 -0.00000 -0.00004 0.00001 -0.00003 -0.82722 D53 0.06225 0.00000 0.00006 -0.00002 0.00004 0.06229 D54 3.06658 0.00000 0.00004 -0.00002 0.00003 3.06661 D55 -2.48414 0.00000 0.00005 -0.00001 0.00004 -2.48410 D56 0.52020 0.00000 0.00003 -0.00001 0.00002 0.52022 D57 1.22955 0.00000 0.00007 -0.00002 0.00005 1.22960 D58 -2.04930 -0.00000 0.00005 -0.00002 0.00003 -2.04927 D59 -0.20646 0.00000 0.00002 -0.00001 0.00001 -0.20645 D60 -2.55850 -0.00000 0.00002 -0.00001 0.00001 -2.55849 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13397 0.00000 0.00001 -0.00000 0.00000 3.13397 D64 -0.21000 -0.00000 0.00001 -0.00000 0.00001 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83371 0.00000 0.00002 -0.00000 0.00001 -2.83370 D68 0.50810 0.00000 0.00003 -0.00000 0.00003 0.50813 D69 0.50612 0.00000 0.00001 -0.00000 0.00001 0.50613 D70 -2.43525 0.00000 0.00002 -0.00000 0.00002 -2.43523 D71 -0.27038 -0.00000 -0.00001 -0.00000 -0.00001 -0.27039 D72 2.65596 -0.00000 -0.00003 -0.00000 -0.00003 2.65593 D73 2.74665 -0.00000 -0.00003 0.00001 -0.00002 2.74663 D74 -0.25212 0.00000 -0.00001 0.00001 -0.00000 -0.25212 D75 -0.11299 0.00000 0.00004 0.00000 0.00005 -0.11294 D76 3.01537 0.00000 0.00004 0.00000 0.00005 3.01541 D77 1.20658 -0.00000 0.00003 0.00001 0.00004 1.20661 D78 -1.94825 -0.00000 0.00003 0.00000 0.00003 -1.94822 D79 -2.73025 0.00000 0.00003 0.00000 0.00004 -2.73021 D80 0.39811 0.00000 0.00003 0.00000 0.00004 0.39814 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 0.00001 0.00000 0.00001 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00001 0.00326 D85 -3.05911 -0.00000 0.00006 0.00002 0.00008 -3.05903 D86 0.08379 0.00000 0.00006 0.00002 0.00008 0.08387 D87 0.08872 0.00000 0.00006 0.00002 0.00009 0.08881 D88 -3.05156 0.00000 0.00006 0.00002 0.00009 -3.05147 D89 -3.13539 0.00000 0.00001 0.00000 0.00001 -3.13539 D90 0.01191 0.00000 0.00001 0.00000 0.00001 0.01192 D91 0.00489 0.00000 0.00000 0.00000 0.00001 0.00490 D92 -3.13099 -0.00000 0.00001 0.00000 0.00001 -3.13098 D93 3.13650 -0.00000 -0.00001 -0.00000 -0.00001 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00001 3.13347 D100 -0.00538 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.582137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646291 5.301175 7.296624 2 9 0 -1.111828 7.921419 3.842616 3 9 0 3.888701 9.620262 3.883485 4 8 0 3.115058 5.624581 4.903702 5 1 0 3.257105 5.387645 3.965592 6 7 0 5.256351 7.457113 0.950244 7 7 0 4.349495 6.053188 2.457971 8 7 0 4.951251 7.088494 3.082116 9 7 0 2.054173 7.542691 8.479319 10 7 0 -0.390708 9.413248 15.446721 11 6 0 4.555712 6.320189 1.180943 12 6 0 5.483444 7.914715 2.169813 13 6 0 4.939468 7.173625 4.534514 14 6 0 3.539692 6.927056 5.063244 15 6 0 2.419464 8.005474 4.927340 16 6 0 1.063560 7.509385 4.595155 17 6 0 0.117164 8.360203 4.154913 18 6 0 0.345695 9.791525 4.256604 19 6 0 1.633341 10.180036 4.202749 20 6 0 2.658847 9.344521 4.365252 21 6 0 3.075364 7.577886 6.296569 22 6 0 2.296004 6.917900 7.364741 23 6 0 1.008603 5.522757 8.872124 24 6 0 1.323585 6.765071 9.351147 25 6 0 0.953258 7.318338 10.667598 26 6 0 0.296790 6.535711 11.627037 27 6 0 -0.052098 7.069631 12.857153 28 6 0 0.257868 8.404600 13.144300 29 6 0 0.916734 9.196120 12.197392 30 6 0 1.259950 8.651477 10.969006 31 6 0 -0.101425 8.963264 14.419655 32 1 0 4.187684 5.672931 0.398144 33 1 0 6.011194 8.818556 2.437681 34 1 0 0.834425 6.458587 4.722413 35 1 0 -0.485718 10.427508 4.555428 36 1 0 3.702606 8.371872 6.689589 37 1 0 0.444409 4.734140 9.347969 38 1 0 0.058255 5.498427 11.419090 39 1 0 -0.559636 6.460511 13.596462 40 1 0 1.154515 10.228821 12.426598 41 1 0 1.769696 9.255057 10.227692 42 1 0 5.325970 8.148588 4.820340 43 1 0 5.584693 6.391704 4.943950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138392 0.000000 3 F 5.944109 5.281384 0.000000 4 O 2.826295 4.926249 4.195811 0.000000 5 H 3.701077 5.052001 4.280269 0.977940 0.000000 6 N 7.612958 7.009643 3.892761 4.855218 4.167974 7 N 5.593335 5.935787 3.868907 2.772929 1.977166 8 N 5.646179 6.167094 2.860254 2.972006 2.558036 9 N 2.567007 5.627256 5.366887 4.194002 5.144414 10 N 9.353213 11.721810 12.331448 11.738809 12.701509 11 C 6.848699 6.462929 4.317305 4.051949 3.210964 12 C 6.916540 6.804111 2.896337 4.281135 3.816739 13 C 4.688319 6.136457 2.741165 2.421633 2.518679 14 C 3.349096 4.910736 2.960910 1.379206 1.911670 15 C 3.677572 3.695093 2.419882 2.480536 2.911980 16 C 3.537471 2.338461 3.597734 2.802914 3.116050 17 C 4.643945 1.341820 3.985713 4.126945 4.327952 18 C 5.576425 2.406876 3.566713 5.044951 5.287264 19 C 5.777154 3.573093 2.345618 4.841383 5.065557 20 C 5.095769 4.064032 1.349323 3.786292 4.021754 21 C 2.868060 4.865437 3.264321 2.399386 3.203691 22 C 1.743722 5.002573 4.685998 2.898316 3.849624 23 C 1.714043 5.962027 7.069018 4.493984 5.398895 24 C 2.543265 6.132886 6.680364 4.928474 5.885576 25 C 3.989074 7.156023 7.742084 6.384723 7.345214 26 C 4.700820 8.031289 9.076280 7.346837 8.293326 27 C 6.077124 9.116493 10.127305 8.681959 9.635338 28 C 6.764191 9.414396 10.021151 9.154206 10.116626 29 C 6.302411 8.691502 8.839318 8.413467 9.367196 30 C 4.985998 7.546109 7.619283 7.027904 7.980541 31 C 8.197742 10.676147 11.285549 10.585175 11.547822 32 H 7.361108 6.708570 5.274316 4.631730 3.697845 33 H 7.418468 7.315472 2.690364 4.966924 4.657324 34 H 2.936885 2.588788 4.475331 2.435101 2.754827 35 H 6.191842 2.679663 4.498743 6.012902 6.305303 36 H 3.745144 5.611322 3.076902 3.328996 4.065002 37 H 2.444190 6.549010 8.099253 5.260870 6.108052 38 H 4.422160 8.040084 9.404636 7.197933 8.111692 39 H 6.774816 9.878091 11.140630 9.474504 10.414999 40 H 7.130230 9.173067 8.990600 9.035304 9.972286 41 H 4.923370 7.130986 6.698695 6.582950 7.508872 42 H 5.270652 6.515580 2.260368 3.356440 3.554378 43 H 4.715436 6.956749 3.797968 2.586348 2.717165 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182190 6.613905 6.142406 0.000000 10 N 15.680038 14.229095 13.668375 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811433 15.412544 12 C 1.322241 2.198673 1.340958 7.190839 14.595463 13 C 3.609401 2.432176 1.454939 4.901287 12.349209 14 C 4.488278 2.864764 2.437914 3.775624 11.377425 15 C 4.915884 3.692454 3.264299 3.600578 10.978902 16 C 5.555861 4.181558 4.192919 4.008635 11.112880 17 C 6.123456 5.110240 5.112390 4.808411 11.352170 18 C 6.363650 5.765471 5.467810 5.080106 11.220700 19 C 5.578468 5.239524 4.671400 5.041997 11.450399 20 C 4.687389 4.162797 3.462833 4.531861 11.493628 21 C 5.775334 4.322377 3.753820 2.410075 9.955275 22 C 7.085208 5.388964 5.041856 1.300434 8.874885 23 C 9.194633 7.251501 7.177757 2.308169 7.766551 24 C 9.301653 7.561665 7.250194 1.377874 6.863502 25 C 10.628398 8.974018 8.577664 2.459861 5.388405 26 C 11.808477 10.036384 9.746037 3.743065 4.831445 27 C 13.042402 11.337995 10.981129 4.881147 3.508998 28 C 13.212781 11.681959 11.180677 5.072638 2.595990 29 C 12.180097 10.794359 10.188605 4.225124 3.509229 30 C 10.852342 9.419878 8.847127 2.838793 4.832691 31 C 14.573925 13.090497 12.553250 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168220 33 H 2.153087 3.226285 2.128824 7.333977 14.511138 34 H 5.897435 4.200924 4.476115 4.096023 11.191146 35 H 7.402159 6.849327 6.548304 5.492735 10.938831 36 H 6.015895 4.868403 4.027411 2.570604 9.722502 37 H 10.054409 8.028800 8.069418 3.351693 7.732157 38 H 11.851303 9.951088 9.796676 4.099385 5.634643 39 H 13.955133 12.179140 11.887628 5.847073 3.488646 40 H 12.498565 11.270196 10.563910 4.858570 3.489129 41 H 10.072756 8.790671 8.116375 2.463724 5.650720 42 H 3.932000 3.305297 2.070178 4.945694 12.132591 43 H 4.146395 2.796497 2.086430 5.127199 12.455655 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058675 3.622924 1.516484 0.000000 15 C 4.630251 4.123125 2.682668 1.560886 0.000000 16 C 5.026544 5.057860 3.890896 2.586396 1.481528 17 C 5.718991 5.738993 4.980631 3.820036 2.454192 18 C 6.263714 5.854364 5.294657 4.365486 2.817869 19 C 5.707012 4.907933 4.480966 3.867363 2.423167 20 C 4.783775 3.852615 3.153200 2.665936 1.471834 21 C 5.472007 4.789825 2.596758 1.469786 1.577284 22 C 6.610816 6.175815 3.881170 2.616053 2.671887 23 C 8.507182 8.406345 6.082098 4.783935 4.869880 24 C 8.797545 8.378405 6.036678 4.829440 4.723306 25 C 10.196598 9.648347 7.316115 6.184783 5.964267 26 C 11.282985 10.873919 8.500898 7.331640 7.179965 27 C 12.574873 12.065472 9.705300 8.582907 8.358609 28 C 12.881698 12.164950 9.877302 8.846298 8.505894 29 C 11.953046 11.092754 8.887777 7.932505 7.518610 30 C 10.587877 9.788080 7.558147 6.561165 6.185752 31 C 14.280695 13.503660 11.239636 10.244330 9.867943 32 H 1.080353 3.137420 4.463947 4.874000 5.392677 33 H 3.152722 1.080370 2.872473 4.071814 4.445225 34 H 5.138982 5.499950 4.171087 2.766604 2.224231 35 H 7.326202 6.901897 6.326203 5.358635 3.800612 36 H 5.939897 4.879421 2.758618 2.181521 2.210480 37 H 9.280014 9.329193 7.023246 5.722633 5.843323 38 H 11.212585 10.991827 8.604064 7.386350 7.348702 39 H 13.428759 13.007760 10.623915 9.478289 9.296000 40 H 12.381854 11.370855 9.270657 8.414850 7.923525 41 H 9.910550 8.973174 6.840475 5.934981 5.484286 42 H 4.145063 2.665480 1.087029 2.177597 2.911993 43 H 3.901812 3.166330 1.093321 2.117277 3.552915 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453014 0.000000 19 C 2.758805 2.369150 1.346059 0.000000 20 C 2.442441 2.733729 2.358451 1.332725 0.000000 21 C 2.635689 3.734924 4.063588 3.637952 2.650372 22 C 3.088589 4.138910 4.660680 4.591170 3.875187 23 C 4.716161 5.576544 6.321776 6.624470 6.135233 24 C 4.820901 5.567831 6.005836 6.185785 5.770237 25 C 6.076449 6.648278 6.898307 7.102542 6.836229 26 C 7.140262 7.693742 8.057667 8.377799 8.136476 27 C 8.348574 8.799045 9.029750 9.349546 9.199822 28 C 8.633565 8.990598 8.995689 9.219297 9.149855 29 C 7.788495 8.125241 7.983528 8.086775 8.024924 30 C 6.478343 6.915393 6.869637 6.946808 6.785779 31 C 9.999588 10.284765 10.206544 10.434323 10.433383 32 H 5.545052 6.156612 6.827255 6.427572 5.617460 33 H 5.554070 6.156181 6.029348 4.912707 3.902614 34 H 1.082993 2.110133 3.400634 3.841549 3.432884 35 H 3.304131 2.190349 1.088585 2.162414 3.331264 36 H 3.477801 4.390912 4.382201 3.706168 2.727274 37 H 5.538463 6.342179 7.176968 7.585817 7.140505 38 H 7.184754 7.807784 8.355508 8.744937 8.444652 39 H 9.206434 9.654518 9.957320 10.338561 10.192712 40 H 8.290664 8.543336 8.221570 8.237921 8.248048 41 H 5.938980 6.356907 6.161937 6.097058 5.930160 42 H 4.315950 5.255400 5.274484 4.259543 2.958193 43 H 4.670279 5.864421 6.283178 5.523949 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306154 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955749 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297422 7.325426 9.051931 9.463197 10.891766 33 H 5.004935 6.456860 8.791487 8.601540 9.775730 34 H 2.958480 3.054354 4.257489 4.664589 6.008204 35 H 4.881928 5.286545 6.702495 6.299678 7.006869 36 H 1.085501 2.132696 4.487601 3.914772 4.949081 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298199 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733068 4.043129 2.677196 2.147317 42 H 2.751396 4.143580 6.477005 6.201727 7.348494 43 H 3.087611 4.117352 6.093129 6.141648 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915179 13.234554 13.615064 12.741045 11.366024 33 H 11.059387 12.181446 12.161571 11.015809 9.766562 34 H 6.925953 8.205686 8.663000 7.960915 6.633986 35 H 8.109627 8.965601 8.855157 7.866563 6.880089 36 H 6.272915 7.337061 7.316460 6.227067 4.935398 37 H 2.908883 4.244456 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615402 9.730268 9.748821 8.657921 7.388607 43 H 8.523281 9.739187 9.983615 9.070117 7.753147 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451867 4.168915 0.000000 34 H 10.059111 5.528192 6.130937 0.000000 35 H 9.979712 7.856824 7.020217 4.186048 0.000000 36 H 8.635642 6.863080 4.858789 3.969496 5.130530 37 H 6.626117 9.746425 9.768501 4.951928 7.499868 38 H 4.586282 11.770467 11.275036 6.809540 8.467680 39 H 2.674206 14.048235 13.162620 8.982881 9.873339 40 H 2.674191 13.215141 11.196188 8.583215 8.042708 41 H 4.599868 10.737705 8.880603 6.245244 6.215795 42 H 11.057448 5.194265 2.568161 4.799965 6.248149 43 H 11.346094 4.809638 3.514668 4.755901 7.299901 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626172 2.241159 0.000000 39 H 8.338159 4.694481 2.459337 0.000000 40 H 6.546319 6.338275 4.959182 4.301983 0.000000 41 H 4.127267 4.792597 4.296595 4.958214 2.482307 42 H 2.485812 7.482480 8.849615 10.700947 8.920962 43 H 3.242002 6.968889 8.559609 10.612421 9.504734 41 42 43 41 H 0.000000 42 H 6.565883 0.000000 43 H 7.118352 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277746 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961732941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000022 0.000023 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2613 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2363 1520. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000000177 -0.000001041 2 9 0.000000307 0.000001501 -0.000000024 3 9 0.000000199 0.000001294 0.000000950 4 8 0.000000114 0.000000837 -0.000000831 5 1 0.000000103 0.000001235 -0.000000982 6 7 0.000000375 0.000002520 0.000000281 7 7 0.000000159 0.000001776 -0.000000648 8 7 0.000000174 0.000001636 0.000000122 9 7 -0.000000102 -0.000000716 0.000000012 10 7 -0.000000499 -0.000003690 0.000000647 11 6 0.000000327 0.000002461 -0.000000342 12 6 0.000000452 0.000002063 0.000000113 13 6 0.000000117 0.000000931 0.000000098 14 6 -0.000000020 0.000001023 -0.000000114 15 6 0.000000299 0.000000657 0.000000113 16 6 0.000000177 0.000001076 -0.000000108 17 6 -0.000000054 0.000001233 0.000000138 18 6 0.000000376 0.000001375 0.000000946 19 6 0.000000190 0.000001144 0.000001110 20 6 0.000000254 0.000001186 0.000000806 21 6 0.000000125 0.000000245 0.000000083 22 6 0.000000038 -0.000000159 -0.000000385 23 6 -0.000000140 -0.000000809 -0.000001010 24 6 -0.000000261 -0.000001062 -0.000000335 25 6 -0.000000242 -0.000001652 -0.000000209 26 6 -0.000000303 -0.000001988 -0.000000657 27 6 -0.000000399 -0.000002555 -0.000000381 28 6 -0.000000394 -0.000002672 0.000000284 29 6 -0.000000292 -0.000002315 0.000000604 30 6 -0.000000238 -0.000001827 0.000000416 31 6 -0.000000455 -0.000003286 0.000000438 32 1 0.000000375 0.000002820 -0.000000697 33 1 0.000000326 0.000001887 0.000000824 34 1 0.000000108 0.000000951 -0.000000598 35 1 0.000000238 0.000001096 0.000001080 36 1 -0.000000012 0.000000064 0.000000463 37 1 -0.000000253 -0.000001017 -0.000001362 38 1 -0.000000374 -0.000001924 -0.000001062 39 1 -0.000000487 -0.000002868 -0.000000668 40 1 -0.000000278 -0.000002411 0.000001117 41 1 -0.000000160 -0.000001456 0.000000703 42 1 0.000000150 0.000000822 0.000000455 43 1 0.000000115 0.000000750 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000041 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 93 DE= -8.69D-11 DEPred=-1.58D-10 R= 5.49D-01 Trust test= 5.49D-01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00224 0.00280 0.00376 0.00838 Eigenvalues --- 0.01200 0.01506 0.01573 0.01710 0.01770 Eigenvalues --- 0.01815 0.01891 0.02001 0.02031 0.02086 Eigenvalues --- 0.02107 0.02147 0.02161 0.02186 0.02196 Eigenvalues --- 0.02205 0.02215 0.02233 0.02255 0.02388 Eigenvalues --- 0.02499 0.02523 0.02544 0.02581 0.02756 Eigenvalues --- 0.03279 0.03664 0.04351 0.05179 0.05766 Eigenvalues --- 0.05861 0.05995 0.06724 0.06820 0.07450 Eigenvalues --- 0.07971 0.08426 0.09180 0.09959 0.12358 Eigenvalues --- 0.12922 0.14644 0.15756 0.15919 0.15998 Eigenvalues --- 0.16004 0.16006 0.16052 0.16055 0.16214 Eigenvalues --- 0.16479 0.17001 0.18157 0.19845 0.21156 Eigenvalues --- 0.22007 0.22515 0.22829 0.22901 0.23747 Eigenvalues --- 0.23996 0.24204 0.24694 0.24810 0.24923 Eigenvalues --- 0.25103 0.26014 0.27295 0.27729 0.28490 Eigenvalues --- 0.29103 0.29824 0.30538 0.31651 0.32763 Eigenvalues --- 0.33291 0.33732 0.34340 0.34569 0.34979 Eigenvalues --- 0.35002 0.35233 0.35274 0.35366 0.35428 Eigenvalues --- 0.35470 0.35579 0.35638 0.35716 0.35925 Eigenvalues --- 0.36188 0.36253 0.37256 0.40255 0.42121 Eigenvalues --- 0.42554 0.43648 0.45813 0.46096 0.46661 Eigenvalues --- 0.46682 0.47622 0.48100 0.49283 0.50273 Eigenvalues --- 0.50599 0.51599 0.51971 0.52401 0.53656 Eigenvalues --- 0.55105 0.55361 0.56974 0.59010 0.61394 Eigenvalues --- 0.65079 0.67644 1.30084 Eigenvalue 1 is 8.34D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50437 0.50109 0.48081 0.47753 0.06263 D83 D90 D4 D99 D84 1 0.06231 0.05937 -0.05023 -0.04856 0.03971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.36282840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68435 0.31565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 0.00000 -0.00001 -0.00001 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 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0.00000 2.11658 A59 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 0.00000 0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10616 0.00000 0.00000 -0.00000 0.00000 2.10616 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 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3.06663 D55 -2.48410 0.00000 -0.00001 0.00003 0.00002 -2.48408 D56 0.52022 0.00000 -0.00001 0.00002 0.00001 0.52023 D57 1.22960 0.00000 -0.00002 0.00005 0.00003 1.22963 D58 -2.04927 0.00000 -0.00001 0.00003 0.00003 -2.04924 D59 -0.20645 0.00000 -0.00000 0.00002 0.00001 -0.20644 D60 -2.55849 0.00000 -0.00000 0.00001 0.00001 -2.55848 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 0.00001 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00001 0.00001 -2.83370 D68 0.50813 -0.00000 -0.00001 0.00002 0.00001 0.50813 D69 0.50613 0.00000 -0.00000 0.00001 0.00000 0.50614 D70 -2.43523 -0.00000 -0.00001 0.00001 0.00001 -2.43522 D71 -0.27039 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D72 2.65593 -0.00000 0.00001 -0.00002 -0.00001 2.65592 D73 2.74663 0.00000 0.00001 -0.00002 -0.00001 2.74661 D74 -0.25212 0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 -0.00002 0.00002 0.00001 -0.11293 D76 3.01541 0.00000 -0.00001 0.00002 0.00001 3.01542 D77 1.20661 -0.00000 -0.00001 0.00001 0.00000 1.20662 D78 -1.94822 0.00000 -0.00001 0.00001 0.00000 -1.94821 D79 -2.73021 -0.00000 -0.00001 0.00002 0.00000 -2.73021 D80 0.39814 0.00000 -0.00001 0.00002 0.00001 0.39815 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D83 -3.13234 0.00000 -0.00000 0.00000 -0.00000 -3.13234 D84 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05903 -0.00000 -0.00003 -0.00001 -0.00003 -3.05906 D86 0.08387 -0.00000 -0.00003 -0.00001 -0.00003 0.08384 D87 0.08881 -0.00000 -0.00003 -0.00001 -0.00003 0.08878 D88 -3.05147 -0.00000 -0.00003 -0.00001 -0.00003 -3.05150 D89 -3.13539 0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01192 0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.288903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646316 5.301169 7.296627 2 9 0 -1.111844 7.921420 3.842667 3 9 0 3.888679 9.620261 3.883447 4 8 0 3.115069 5.624583 4.903700 5 1 0 3.257111 5.387648 3.965589 6 7 0 5.256358 7.457099 0.950235 7 7 0 4.349499 6.053184 2.457970 8 7 0 4.951253 7.088495 3.082109 9 7 0 2.054177 7.542692 8.479314 10 7 0 -0.390727 9.413254 15.446708 11 6 0 4.555719 6.320176 1.180940 12 6 0 5.483449 7.914710 2.169802 13 6 0 4.939471 7.173636 4.534507 14 6 0 3.539697 6.927062 5.063238 15 6 0 2.419466 8.005471 4.927336 16 6 0 1.063558 7.509381 4.595164 17 6 0 0.117152 8.360201 4.154950 18 6 0 0.345682 9.791524 4.256655 19 6 0 1.633327 10.180032 4.202776 20 6 0 2.658839 9.344520 4.365248 21 6 0 3.075371 7.577889 6.296566 22 6 0 2.296015 6.917901 7.364739 23 6 0 1.008623 5.522751 8.872125 24 6 0 1.323593 6.765070 9.351144 25 6 0 0.953258 7.318338 10.667592 26 6 0 0.296761 6.535721 11.627018 27 6 0 -0.052131 7.069642 12.857132 28 6 0 0.257858 8.404604 13.144290 29 6 0 0.916752 9.196115 12.197394 30 6 0 1.259973 8.651470 10.969010 31 6 0 -0.101440 8.963269 14.419643 32 1 0 4.187693 5.672913 0.398145 33 1 0 6.011198 8.818553 2.437664 34 1 0 0.834430 6.458580 4.722412 35 1 0 -0.485723 10.427503 4.555509 36 1 0 3.702609 8.371879 6.689584 37 1 0 0.444438 4.734130 9.347971 38 1 0 0.058204 5.498444 11.419063 39 1 0 -0.559692 6.460529 13.596431 40 1 0 1.154551 10.228810 12.426607 41 1 0 1.769740 9.255044 10.227705 42 1 0 5.325965 8.148604 4.820325 43 1 0 5.584702 6.391723 4.943947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944118 5.281378 0.000000 4 O 2.826293 4.926260 4.195811 0.000000 5 H 3.701074 5.052017 4.280262 0.977940 0.000000 6 N 7.612957 7.009690 3.892756 4.855215 4.167970 7 N 5.593328 5.935820 3.868898 2.772925 1.977161 8 N 5.646176 6.167119 2.860252 2.972003 2.558034 9 N 2.567007 5.627221 5.366907 4.194002 5.144413 10 N 9.353213 11.721746 12.331471 11.738809 12.701508 11 C 6.848695 6.462975 4.317296 4.051945 3.210960 12 C 6.916540 6.804148 2.896338 4.281134 3.816737 13 C 4.688316 6.136468 2.741171 2.421634 2.518682 14 C 3.349096 4.910741 2.960915 1.379207 1.911671 15 C 3.677573 3.695095 2.419884 2.480533 2.911976 16 C 3.537472 2.338462 3.597730 2.802918 3.116053 17 C 4.643937 1.341820 3.985709 4.126952 4.327964 18 C 5.576411 2.406877 3.566713 5.044954 5.287274 19 C 5.777143 3.573090 2.345619 4.841381 5.065559 20 C 5.095770 4.064032 1.349322 3.786292 4.021753 21 C 2.868060 4.865429 3.264337 2.399387 3.203692 22 C 1.743722 5.002554 4.686013 2.898315 3.849623 23 C 1.714043 5.961999 7.069032 4.493983 5.398893 24 C 2.543265 6.132847 6.680381 4.928474 5.885575 25 C 3.989074 7.155973 7.742104 6.384723 7.345213 26 C 4.700820 8.031217 9.076297 7.346839 8.293326 27 C 6.077124 9.116419 10.127323 8.681961 9.635338 28 C 6.764192 9.414337 10.021173 9.154207 10.116625 29 C 6.302411 8.691462 8.839342 8.413466 9.367194 30 C 4.985998 7.546075 7.619308 7.027903 7.980539 31 C 8.197742 10.676084 11.285571 10.585175 11.547821 32 H 7.361103 6.708622 5.274305 4.631726 3.697840 33 H 7.418470 7.315505 2.690374 4.966924 4.657323 34 H 2.936893 2.588790 4.475324 2.435104 2.754825 35 H 6.191818 2.679668 4.498744 6.012900 6.305311 36 H 3.745144 5.611311 3.076928 3.328997 4.065004 37 H 2.444189 6.548985 8.099265 5.260868 6.108049 38 H 4.422160 8.040000 9.404649 7.197937 8.111693 39 H 6.774816 9.878005 11.140645 9.474506 10.414998 40 H 7.130230 9.173038 8.990627 9.035302 9.972284 41 H 4.923370 7.130974 6.698724 6.582947 7.508870 42 H 5.270652 6.515583 2.260378 3.356441 3.554380 43 H 4.715431 6.956761 3.797975 2.586351 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613904 6.142408 0.000000 10 N 15.680045 14.229094 13.668378 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811435 15.412546 12 C 1.322241 2.198673 1.340958 7.190845 14.595472 13 C 3.609400 2.432176 1.454939 4.901289 12.349212 14 C 4.488280 2.864762 2.437914 3.775625 11.377426 15 C 4.915893 3.692454 3.264300 3.600576 10.978899 16 C 5.555880 4.181568 4.192929 4.008623 11.112861 17 C 6.123498 5.110267 5.112412 4.808379 11.352121 18 C 6.363701 5.765501 5.467834 5.080064 11.220635 19 C 5.578507 5.239543 4.671416 5.041969 11.450360 20 C 4.687406 4.162804 3.462840 4.531858 11.493621 21 C 5.775340 4.322378 3.753822 2.410076 9.955274 22 C 7.085211 5.388962 5.041856 1.300434 8.874885 23 C 9.194633 7.251496 7.177755 2.308169 7.766552 24 C 9.301657 7.561662 7.250195 1.377874 6.863502 25 C 10.628403 8.974016 8.577666 2.459861 5.388405 26 C 11.808482 10.036383 9.746042 3.743066 4.831445 27 C 13.042407 11.337994 10.981133 4.881147 3.508997 28 C 13.212787 11.681958 11.180679 5.072638 2.595990 29 C 12.180105 10.794357 10.188606 4.225123 3.509229 30 C 10.852349 9.419876 8.847127 2.838791 4.832691 31 C 14.573932 13.090495 12.553253 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168220 33 H 2.153088 3.226286 2.128824 7.333987 14.511151 34 H 5.897441 4.200923 4.476117 4.096022 11.191140 35 H 7.402215 6.849358 6.548327 5.492674 10.938735 36 H 6.015903 4.868405 4.027414 2.570606 9.722503 37 H 10.054408 8.028794 8.069415 3.351693 7.732159 38 H 11.851308 9.951087 9.796683 4.099388 5.634642 39 H 13.955138 12.179138 11.887634 5.847074 3.488646 40 H 12.498573 11.270194 10.563909 4.858568 3.489129 41 H 10.072764 8.790668 8.116373 2.463722 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132597 43 H 4.146392 2.796501 2.086430 5.127198 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622927 1.516484 0.000000 15 C 4.630256 4.123133 2.682664 1.560882 0.000000 16 C 5.026561 5.057876 3.890900 2.586397 1.481530 17 C 5.719031 5.739027 4.980639 3.820038 2.454193 18 C 6.263760 5.854404 5.294661 4.365484 2.817868 19 C 5.707044 4.907964 4.480966 3.867358 2.423164 20 C 4.783788 3.852631 3.153200 2.665934 1.471835 21 C 5.472011 4.789831 2.596757 1.469787 1.577285 22 C 6.610817 6.175819 3.881169 2.616053 2.671887 23 C 8.507179 8.406347 6.082098 4.783936 4.869880 24 C 8.797545 8.378410 6.036679 4.829441 4.723305 25 C 10.196598 9.648354 7.316117 6.184784 5.964265 26 C 11.282984 10.873928 8.500907 7.331643 7.179957 27 C 12.574873 12.065481 9.705308 8.582910 8.358602 28 C 12.881700 12.164958 9.877305 8.846299 8.505891 29 C 11.953048 11.092761 8.887775 7.932504 7.518612 30 C 10.587879 9.788087 7.558144 6.561164 6.185755 31 C 14.280697 13.503669 11.239639 10.244331 9.867939 32 H 1.080353 3.137421 4.463948 4.874001 5.392683 33 H 3.152723 1.080370 2.872473 4.071817 4.445234 34 H 5.138986 5.499956 4.171088 2.766606 2.224231 35 H 7.326253 6.901938 6.326201 5.358626 3.800608 36 H 5.939902 4.879429 2.758618 2.181522 2.210482 37 H 9.280009 9.329194 7.023244 5.722632 5.843323 38 H 11.212584 10.991837 8.604078 7.386356 7.348691 39 H 13.428758 13.007770 10.623926 9.478293 9.295991 40 H 12.381857 11.370861 9.270651 8.414848 7.923529 41 H 9.910554 8.973179 6.840465 5.934978 5.484295 42 H 4.145063 2.665479 1.087030 2.177597 2.911988 43 H 3.901813 3.166326 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635688 3.734915 4.063572 3.637938 2.650372 22 C 3.088583 4.138891 4.660654 4.591151 3.875186 23 C 4.716154 5.576520 6.321746 6.624450 6.135232 24 C 4.820888 5.567798 6.005793 6.185758 5.770234 25 C 6.076434 6.648237 6.898254 7.102509 6.836224 26 C 7.140236 7.693685 8.057599 8.377755 8.136466 27 C 8.348548 8.798987 9.029679 9.349501 9.199811 28 C 8.633547 8.990551 8.995628 9.219259 9.149849 29 C 7.788487 8.125209 7.983481 8.086748 8.024924 30 C 6.478338 6.915366 6.869597 6.946785 6.785781 31 C 9.999570 10.284716 10.206480 10.434284 10.433376 32 H 5.545070 6.156656 6.827306 6.427607 5.617473 33 H 5.554086 6.156211 6.029384 4.912739 3.902631 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390901 4.382179 3.706152 2.727274 37 H 5.538457 6.342159 7.176941 7.585799 7.140505 38 H 7.184720 7.807718 8.355433 8.744889 8.444638 39 H 9.206403 9.654452 9.957241 10.338510 10.192698 40 H 8.290662 8.543314 8.221533 8.237901 8.248052 41 H 5.938986 6.356897 6.161915 6.097047 5.930169 42 H 4.315949 5.255400 5.274479 4.259536 2.958188 43 H 4.670284 5.864429 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955750 3.765188 2.422328 30 C 5.126400 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297426 7.325426 9.051926 9.463196 10.891765 33 H 5.004943 6.456866 8.791492 8.601549 9.775741 34 H 2.958484 3.054357 4.257491 4.664587 6.008200 35 H 4.881902 5.286506 6.702449 6.299615 7.006792 36 H 1.085501 2.132696 4.487602 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298203 4.843574 2.718599 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654242 3.406311 40 H 6.949412 6.155288 5.899375 4.635143 3.406684 41 H 4.468934 3.733066 4.043130 2.677196 2.147317 42 H 2.751396 4.143582 6.477008 6.201732 7.348500 43 H 3.087607 4.117348 6.093126 6.141647 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915175 13.234551 13.615064 12.741048 11.366026 33 H 11.059401 12.181460 12.161583 11.015819 9.766571 34 H 6.925938 8.205672 8.662994 7.960919 6.633991 35 H 8.109531 8.965499 8.855066 7.866490 6.880025 36 H 6.272921 7.337067 7.316462 6.227065 4.935396 37 H 2.908882 4.244456 5.283865 5.315223 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615415 9.730280 9.748828 8.657921 7.388606 43 H 8.523292 9.739197 9.983616 9.070109 7.753137 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451880 4.168916 0.000000 34 H 10.059105 5.528195 6.130944 0.000000 35 H 9.979619 7.856883 7.020254 4.186049 0.000000 36 H 8.635643 6.863085 4.858798 3.969500 5.130496 37 H 6.626119 9.746419 9.768504 4.951931 7.499826 38 H 4.586282 11.770461 11.275051 6.809517 8.467576 39 H 2.674206 14.048231 13.162635 8.982861 9.873228 40 H 2.674191 13.215145 11.196197 8.583224 8.042647 41 H 4.599868 10.737710 8.880610 6.245259 6.215753 42 H 11.057455 5.194265 2.568160 4.799965 6.248138 43 H 11.346095 4.809640 3.514662 4.755905 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626182 2.241154 0.000000 39 H 8.338166 4.694480 2.459337 0.000000 40 H 6.546314 6.338278 4.959182 4.301983 0.000000 41 H 4.127259 4.792601 4.296595 4.958214 2.482307 42 H 2.485813 7.482481 8.849633 10.700963 8.920958 43 H 3.241997 6.968886 8.559630 10.612436 9.504719 41 42 43 41 H 0.000000 42 H 6.565875 0.000000 43 H 7.118332 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964782166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000026 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000126 -0.000000213 -0.000001197 2 9 0.000000211 0.000001496 -0.000000072 3 9 0.000000346 0.000001344 0.000000955 4 8 0.000000135 0.000000993 -0.000000550 5 1 0.000000224 0.000001309 -0.000000918 6 7 0.000000480 0.000002618 0.000000168 7 7 0.000000169 0.000001791 -0.000000479 8 7 0.000000353 0.000001600 0.000000134 9 7 -0.000000094 -0.000000697 0.000000031 10 7 -0.000000492 -0.000003654 0.000000708 11 6 0.000000553 0.000002840 -0.000000354 12 6 0.000000090 0.000001790 -0.000000156 13 6 0.000000178 0.000000981 -0.000000084 14 6 -0.000000026 0.000000069 -0.000000247 15 6 0.000000160 0.000001462 0.000000258 16 6 0.000000188 0.000000988 -0.000000057 17 6 0.000000231 0.000001100 0.000000301 18 6 0.000000244 0.000001279 0.000000715 19 6 0.000000440 0.000001376 0.000001131 20 6 -0.000000088 0.000000824 0.000000950 21 6 -0.000000084 0.000000241 -0.000000168 22 6 -0.000000120 -0.000000303 -0.000000079 23 6 -0.000000164 -0.000000823 -0.000001062 24 6 -0.000000076 -0.000000916 -0.000000447 25 6 -0.000000267 -0.000001621 -0.000000223 26 6 -0.000000298 -0.000002042 -0.000000574 27 6 -0.000000370 -0.000002470 -0.000000318 28 6 -0.000000406 -0.000002619 0.000000390 29 6 -0.000000359 -0.000002370 0.000000642 30 6 -0.000000270 -0.000001719 0.000000412 31 6 -0.000000438 -0.000003406 0.000000232 32 1 0.000000350 0.000002830 -0.000000669 33 1 0.000000312 0.000001818 0.000000821 34 1 0.000000087 0.000001101 -0.000000583 35 1 0.000000168 0.000001105 0.000001033 36 1 0.000000029 0.000000039 0.000000513 37 1 -0.000000249 -0.000001025 -0.000001387 38 1 -0.000000306 -0.000001939 -0.000001062 39 1 -0.000000426 -0.000002865 -0.000000666 40 1 -0.000000316 -0.000002418 0.000001095 41 1 -0.000000189 -0.000001474 0.000000678 42 1 0.000000137 0.000000848 0.000000449 43 1 0.000000079 0.000000734 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 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 0.000000301 RMS 0.000000088 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 92 94 DE= -9.73D-11 DEPred=-1.29D-11 R= 7.55D+00 Trust test= 7.55D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00021 0.00264 0.00293 0.00343 0.00814 Eigenvalues --- 0.01229 0.01503 0.01579 0.01718 0.01760 Eigenvalues --- 0.01814 0.01899 0.01993 0.02019 0.02085 Eigenvalues --- 0.02107 0.02147 0.02159 0.02171 0.02186 Eigenvalues --- 0.02205 0.02208 0.02232 0.02253 0.02387 Eigenvalues --- 0.02494 0.02517 0.02544 0.02589 0.02813 Eigenvalues --- 0.03269 0.03598 0.04368 0.05216 0.05718 Eigenvalues --- 0.05862 0.05961 0.06689 0.06736 0.07458 Eigenvalues --- 0.08077 0.08459 0.09199 0.10190 0.12583 Eigenvalues --- 0.13027 0.14199 0.15740 0.15904 0.15982 Eigenvalues --- 0.15999 0.16006 0.16015 0.16051 0.16190 Eigenvalues --- 0.16444 0.17003 0.18155 0.19654 0.21087 Eigenvalues --- 0.22005 0.22392 0.22819 0.22889 0.23801 Eigenvalues --- 0.23981 0.24218 0.24672 0.24777 0.24850 Eigenvalues --- 0.25099 0.26005 0.27306 0.27764 0.28476 Eigenvalues --- 0.29675 0.30158 0.30562 0.31779 0.32751 Eigenvalues --- 0.33315 0.34245 0.34338 0.34628 0.34904 Eigenvalues --- 0.35002 0.35196 0.35267 0.35360 0.35429 Eigenvalues --- 0.35472 0.35585 0.35644 0.35710 0.35930 Eigenvalues --- 0.36186 0.36362 0.37492 0.40120 0.42098 Eigenvalues --- 0.42549 0.43554 0.45808 0.45928 0.46491 Eigenvalues --- 0.46620 0.47851 0.48097 0.49493 0.49949 Eigenvalues --- 0.50925 0.51662 0.51994 0.52342 0.53460 Eigenvalues --- 0.54612 0.55334 0.56960 0.58842 0.61553 Eigenvalues --- 0.64977 0.67820 1.30036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.03480598D-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: -0.00550 1.00550 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 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00001 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 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-0.00001 3.06662 D55 -2.48408 0.00000 -0.00002 0.00001 -0.00001 -2.48408 D56 0.52023 -0.00000 -0.00001 0.00001 -0.00000 0.52023 D57 1.22963 -0.00000 -0.00003 0.00002 -0.00001 1.22962 D58 -2.04924 -0.00000 -0.00003 0.00002 -0.00001 -2.04925 D59 -0.20644 0.00000 -0.00001 0.00001 -0.00000 -0.20644 D60 -2.55848 0.00000 -0.00001 0.00001 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03008 D63 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00001 0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00001 0.00000 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50613 D70 -2.43522 -0.00000 -0.00001 0.00000 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00001 -0.00000 0.00000 -0.27039 D72 2.65592 0.00000 0.00001 -0.00000 0.00001 2.65593 D73 2.74661 -0.00000 0.00001 -0.00001 0.00000 2.74662 D74 -0.25212 -0.00000 0.00000 -0.00000 0.00000 -0.25212 D75 -0.11293 -0.00000 -0.00001 -0.00000 -0.00001 -0.11294 D76 3.01542 -0.00000 -0.00001 0.00000 -0.00001 3.01541 D77 1.20662 0.00000 -0.00000 -0.00000 -0.00001 1.20661 D78 -1.94821 0.00000 -0.00000 -0.00000 -0.00001 -1.94822 D79 -2.73021 0.00000 -0.00000 -0.00000 -0.00001 -2.73021 D80 0.39815 0.00000 -0.00001 -0.00000 -0.00001 0.39814 D81 0.00819 -0.00000 0.00000 -0.00000 0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 -0.00000 0.00000 0.00325 D85 -3.05906 0.00000 0.00003 -0.00001 0.00002 -3.05904 D86 0.08384 0.00000 0.00003 -0.00001 0.00002 0.08387 D87 0.08878 0.00000 0.00003 -0.00001 0.00003 0.08880 D88 -3.05150 0.00000 0.00003 -0.00001 0.00003 -3.05148 D89 -3.13539 -0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 0.00000 -0.00000 0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.184056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646296 5.301176 7.296621 2 9 0 -1.111839 7.921426 3.842648 3 9 0 3.888687 9.620260 3.883458 4 8 0 3.115063 5.624583 4.903701 5 1 0 3.257110 5.387645 3.965591 6 7 0 5.256359 7.457100 0.950240 7 7 0 4.349502 6.053181 2.457973 8 7 0 4.951254 7.088493 3.082113 9 7 0 2.054176 7.542691 8.479316 10 7 0 -0.390716 9.413248 15.446716 11 6 0 4.555722 6.320176 1.180943 12 6 0 5.483449 7.914710 2.169807 13 6 0 4.939469 7.173631 4.534511 14 6 0 3.539693 6.927060 5.063240 15 6 0 2.419465 8.005473 4.927336 16 6 0 1.063558 7.509385 4.595159 17 6 0 0.117156 8.360206 4.154935 18 6 0 0.345688 9.791528 4.256634 19 6 0 1.633334 10.180037 4.202765 20 6 0 2.658842 9.344522 4.365248 21 6 0 3.075366 7.577889 6.296566 22 6 0 2.296008 6.917902 7.364738 23 6 0 1.008607 5.522758 8.872120 24 6 0 1.323588 6.765071 9.351144 25 6 0 0.953259 7.318338 10.667595 26 6 0 0.296782 6.535714 11.627029 27 6 0 -0.052108 7.069633 12.857144 28 6 0 0.257864 8.404600 13.144296 29 6 0 0.916739 9.196118 12.197392 30 6 0 1.259957 8.651475 10.969006 31 6 0 -0.101431 8.963264 14.419650 32 1 0 4.187698 5.672913 0.398147 33 1 0 6.011195 8.818553 2.437672 34 1 0 0.834425 6.458586 4.722411 35 1 0 -0.485720 10.427509 4.555474 36 1 0 3.702605 8.371877 6.689586 37 1 0 0.444414 4.734140 9.347965 38 1 0 0.058241 5.498431 11.419080 39 1 0 -0.559653 6.460515 13.596450 40 1 0 1.154524 10.228817 12.426600 41 1 0 1.769709 9.255053 10.227695 42 1 0 5.325965 8.148598 4.820332 43 1 0 5.584697 6.391716 4.943951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944114 5.281379 0.000000 4 O 2.826293 4.926258 4.195811 0.000000 5 H 3.701075 5.052017 4.280265 0.977940 0.000000 6 N 7.612957 7.009677 3.892757 4.855216 4.167971 7 N 5.593331 5.935816 3.868903 2.772927 1.977163 8 N 5.646177 6.167113 2.860253 2.972005 2.558034 9 N 2.567007 5.627236 5.366902 4.194001 5.144413 10 N 9.353213 11.721772 12.331467 11.738809 12.701509 11 C 6.848696 6.462966 4.317300 4.051947 3.210961 12 C 6.916539 6.804136 2.896336 4.281134 3.816737 13 C 4.688318 6.136465 2.741169 2.421634 2.518679 14 C 3.349095 4.910740 2.960914 1.379206 1.911670 15 C 3.677570 3.695094 2.419883 2.480535 2.911980 16 C 3.537466 2.338462 3.597731 2.802918 3.116057 17 C 4.643934 1.341820 3.985710 4.126951 4.327965 18 C 5.576411 2.406876 3.566712 5.044954 5.287275 19 C 5.777144 3.573092 2.345618 4.841383 5.065562 20 C 5.095767 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865431 3.264333 2.399386 3.203692 22 C 1.743722 5.002560 4.686009 2.898315 3.849624 23 C 1.714043 5.962005 7.069027 4.493982 5.398893 24 C 2.543265 6.132862 6.680377 4.928473 5.885575 25 C 3.989074 7.155994 7.742100 6.384722 7.345213 26 C 4.700820 8.031252 9.076294 7.346837 8.293325 27 C 6.077124 9.116454 10.127320 8.681958 9.635337 28 C 6.764191 9.414361 10.021169 9.154206 10.116626 29 C 6.302411 8.691474 8.839337 8.413467 9.367195 30 C 4.985998 7.546084 7.619302 7.027903 7.980541 31 C 8.197742 10.676110 11.285567 10.585174 11.547822 32 H 7.361104 6.708613 5.274310 4.631727 3.697841 33 H 7.418468 7.315491 2.690366 4.966924 4.657322 34 H 2.936884 2.588789 4.475326 2.435104 2.754831 35 H 6.191822 2.679665 4.498744 6.012903 6.305313 36 H 3.745144 5.611314 3.076921 3.328996 4.065004 37 H 2.444189 6.548987 8.099261 5.260868 6.108050 38 H 4.422160 8.040044 9.404647 7.197933 8.111691 39 H 6.774816 9.878048 11.140644 9.474503 10.414998 40 H 7.130230 9.173042 8.990621 9.035303 9.972286 41 H 4.923370 7.130969 6.698716 6.582948 7.508872 42 H 5.270653 6.515581 2.260375 3.356440 3.554378 43 H 4.715436 6.956758 3.797973 2.586350 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613905 6.142406 0.000000 10 N 15.680044 14.229095 13.668376 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412547 12 C 1.322241 2.198673 1.340958 7.190842 14.595469 13 C 3.609401 2.432176 1.454939 4.901286 12.349209 14 C 4.488280 2.864764 2.437914 3.775624 11.377426 15 C 4.915890 3.692458 3.264300 3.600579 10.978902 16 C 5.555876 4.181570 4.192927 4.008630 11.112870 17 C 6.123486 5.110264 5.112407 4.808394 11.352142 18 C 6.363685 5.765496 5.467827 5.080083 11.220665 19 C 5.578496 5.239542 4.671413 5.041983 11.450379 20 C 4.687402 4.162806 3.462839 4.531862 11.493626 21 C 5.775338 4.322379 3.753821 2.410075 9.955275 22 C 7.085210 5.388964 5.041856 1.300434 8.874886 23 C 9.194633 7.251498 7.177755 2.308169 7.766551 24 C 9.301655 7.561664 7.250194 1.377874 6.863502 25 C 10.628401 8.974017 8.577664 2.459861 5.388405 26 C 11.808480 10.036383 9.746038 3.743065 4.831445 27 C 13.042405 11.337994 10.981130 4.881147 3.508998 28 C 13.212786 11.681959 11.180678 5.072638 2.595990 29 C 12.180103 10.794360 10.188606 4.225124 3.509229 30 C 10.852347 9.419879 8.847128 2.838792 4.832691 31 C 14.573930 13.090497 12.553251 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168222 33 H 2.153087 3.226285 2.128824 7.333982 14.511145 34 H 5.897441 4.200928 4.476118 4.096024 11.191144 35 H 7.402197 6.849353 6.548321 5.492703 10.938779 36 H 6.015901 4.868406 4.027413 2.570603 9.722502 37 H 10.054407 8.028796 8.069416 3.351693 7.732157 38 H 11.851305 9.951086 9.796677 4.099386 5.634643 39 H 13.955136 12.179138 11.887629 5.847073 3.488646 40 H 12.498572 11.270197 10.563911 4.858569 3.489128 41 H 10.072762 8.790671 8.116376 2.463724 5.650720 42 H 3.932000 3.305297 2.070177 4.945694 12.132593 43 H 4.146393 2.796498 2.086430 5.127195 12.455653 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058676 3.622926 1.516484 0.000000 15 C 4.630257 4.123130 2.682666 1.560884 0.000000 16 C 5.026559 5.057871 3.890899 2.586397 1.481529 17 C 5.719023 5.739015 4.980637 3.820038 2.454193 18 C 6.263749 5.854390 5.294660 4.365486 2.817869 19 C 5.707038 4.907953 4.480966 3.867361 2.423165 20 C 4.783787 3.852625 3.153201 2.665936 1.471834 21 C 5.472010 4.789828 2.596757 1.469786 1.577284 22 C 6.610817 6.175817 3.881169 2.616053 2.671887 23 C 8.507180 8.406346 6.082098 4.783935 4.869879 24 C 8.797546 8.378408 6.036677 4.829440 4.723306 25 C 10.196599 9.648351 7.316114 6.184783 5.964268 26 C 11.282984 10.873923 8.500900 7.331641 7.179963 27 C 12.574874 12.065476 9.705301 8.582908 8.358608 28 C 12.881700 12.164955 9.877302 8.846298 8.505895 29 C 11.953049 11.092759 8.887776 7.932505 7.518612 30 C 10.587880 9.788085 7.558145 6.561165 6.185754 31 C 14.280698 13.503666 11.239636 10.244331 9.867943 32 H 1.080353 3.137420 4.463947 4.874001 5.392684 33 H 3.152722 1.080370 2.872473 4.071815 4.445228 34 H 5.138989 5.499955 4.171089 2.766606 2.224231 35 H 7.326240 6.901923 6.326203 5.358631 3.800610 36 H 5.939901 4.879427 2.758618 2.181522 2.210481 37 H 9.280011 9.329193 7.023245 5.722632 5.843321 38 H 11.212584 10.991830 8.604067 7.386351 7.348699 39 H 13.428759 13.007764 10.623917 9.478290 9.295998 40 H 12.381858 11.370861 9.270655 8.414850 7.923528 41 H 9.910555 8.973179 6.840471 5.934981 5.484290 42 H 4.145063 2.665480 1.087029 2.177596 2.911989 43 H 3.901812 3.166329 1.093322 2.117277 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758803 2.369149 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635688 3.734917 4.063578 3.637944 2.650372 22 C 3.088585 4.138897 4.660664 4.591158 3.875187 23 C 4.716154 5.576525 6.321755 6.624456 6.135231 24 C 4.820894 5.567811 6.005811 6.185769 5.770237 25 C 6.076442 6.648255 6.898278 7.102524 6.836228 26 C 7.140251 7.693713 8.057633 8.377778 8.136473 27 C 8.348562 8.799015 9.029714 9.349524 9.199819 28 C 8.633556 8.990571 8.995655 9.219277 9.149854 29 C 7.788489 8.125219 7.983498 8.086759 8.024925 30 C 6.478339 6.915374 6.869611 6.946793 6.785780 31 C 9.999579 10.284737 10.206509 10.434303 10.433382 32 H 5.545069 6.156648 6.827295 6.427601 5.617473 33 H 5.554078 6.156198 6.029368 4.912724 3.902622 34 H 1.082993 2.110134 3.400635 3.841547 3.432884 35 H 3.304131 2.190350 1.088585 2.162414 3.331264 36 H 3.477800 4.390904 4.382187 3.706158 2.727274 37 H 5.538455 6.342161 7.176947 7.585803 7.140502 38 H 7.184740 7.807754 8.355473 8.744915 8.444648 39 H 9.206421 9.654486 9.957282 10.338537 10.192708 40 H 8.290661 8.543318 8.221544 8.237907 8.248051 41 H 5.938979 6.356893 6.161916 6.097047 5.930164 42 H 4.315949 5.255400 5.274480 4.259538 2.958189 43 H 4.670283 5.864427 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230375 32 H 6.297425 7.325427 9.051928 9.463197 10.891767 33 H 5.004939 6.456863 8.791489 8.601544 9.775735 34 H 2.958482 3.054355 4.257488 4.664588 6.008203 35 H 4.881912 5.286522 6.702465 6.299643 7.006827 36 H 1.085501 2.132696 4.487601 3.914772 4.949081 37 H 4.931515 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751395 4.143580 6.477006 6.201728 7.348495 43 H 3.087607 4.117349 6.093127 6.141645 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615066 12.741049 11.366027 33 H 11.059393 12.181452 12.161578 11.015815 9.766568 34 H 6.925948 8.205681 8.662998 7.960917 6.633988 35 H 8.109579 8.965549 8.855108 7.866519 6.880049 36 H 6.272916 7.337062 7.316460 6.227066 4.935397 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615405 9.730272 9.748824 8.657921 7.388607 43 H 8.523281 9.739187 9.983612 9.070111 7.753140 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451875 4.168915 0.000000 34 H 10.059109 5.528199 6.130940 0.000000 35 H 9.979662 7.856869 7.020237 4.186049 0.000000 36 H 8.635642 6.863084 4.858794 3.969498 5.130510 37 H 6.626117 9.746420 9.768502 4.951926 7.499838 38 H 4.586282 11.770464 11.275041 6.809532 8.467631 39 H 2.674206 14.048234 13.162626 8.982874 9.873285 40 H 2.674191 13.215146 11.196195 8.583218 8.042667 41 H 4.599868 10.737710 8.880608 6.245249 6.215762 42 H 11.057451 5.194265 2.568161 4.799965 6.248142 43 H 11.346091 4.809638 3.514666 4.755905 7.299898 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241158 0.000000 39 H 8.338161 4.694481 2.459337 0.000000 40 H 6.546318 6.338275 4.959182 4.301983 0.000000 41 H 4.127264 4.792597 4.296595 4.958214 2.482308 42 H 2.485812 7.482481 8.849620 10.700952 8.920961 43 H 3.241998 6.968888 8.559612 10.612423 9.504726 41 42 43 41 H 0.000000 42 H 6.565880 0.000000 43 H 7.118342 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962687120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000088 -0.000000157 -0.000000963 2 9 0.000000229 0.000001468 -0.000000049 3 9 0.000000300 0.000001284 0.000001003 4 8 0.000000061 0.000000839 -0.000000838 5 1 0.000000101 0.000001267 -0.000000904 6 7 0.000000365 0.000002482 0.000000149 7 7 0.000000224 0.000001943 -0.000000618 8 7 0.000000245 0.000001603 -0.000000056 9 7 -0.000000128 -0.000000642 -0.000000060 10 7 -0.000000531 -0.000003692 0.000000670 11 6 0.000000329 0.000002403 -0.000000449 12 6 0.000000351 0.000002070 0.000000404 13 6 0.000000106 0.000000951 0.000000094 14 6 0.000000101 0.000000962 -0.000000200 15 6 0.000000193 0.000000693 0.000000306 16 6 0.000000149 0.000001088 -0.000000162 17 6 0.000000217 0.000001283 0.000000139 18 6 0.000000212 0.000001340 0.000000873 19 6 0.000000132 0.000001060 0.000001162 20 6 0.000000276 0.000001191 0.000000722 21 6 0.000000088 0.000000259 0.000000031 22 6 -0.000000035 -0.000000183 -0.000000355 23 6 -0.000000214 -0.000000866 -0.000000953 24 6 -0.000000215 -0.000001123 -0.000000411 25 6 -0.000000256 -0.000001642 -0.000000211 26 6 -0.000000390 -0.000002062 -0.000000547 27 6 -0.000000418 -0.000002554 -0.000000379 28 6 -0.000000396 -0.000002666 0.000000291 29 6 -0.000000295 -0.000002309 0.000000668 30 6 -0.000000201 -0.000001707 0.000000447 31 6 -0.000000377 -0.000003301 0.000000312 32 1 0.000000361 0.000002817 -0.000000710 33 1 0.000000344 0.000001852 0.000000806 34 1 0.000000108 0.000001004 -0.000000597 35 1 0.000000275 0.000001095 0.000001137 36 1 0.000000042 0.000000021 0.000000442 37 1 -0.000000238 -0.000001027 -0.000001378 38 1 -0.000000368 -0.000001922 -0.000001059 39 1 -0.000000478 -0.000002881 -0.000000699 40 1 -0.000000266 -0.000002416 0.000001088 41 1 -0.000000156 -0.000001450 0.000000726 42 1 0.000000161 0.000000827 0.000000435 43 1 0.000000078 0.000000797 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000037 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 95 DE= 3.18D-11 DEPred=-2.18D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00132 0.00375 0.00433 0.00840 Eigenvalues --- 0.01246 0.01535 0.01577 0.01723 0.01772 Eigenvalues --- 0.01815 0.01887 0.01989 0.02025 0.02088 Eigenvalues --- 0.02109 0.02148 0.02161 0.02185 0.02194 Eigenvalues --- 0.02206 0.02208 0.02232 0.02253 0.02385 Eigenvalues --- 0.02484 0.02517 0.02549 0.02582 0.02794 Eigenvalues --- 0.03282 0.03654 0.04419 0.05188 0.05755 Eigenvalues --- 0.05868 0.05981 0.06726 0.06833 0.07465 Eigenvalues --- 0.08184 0.08493 0.09189 0.10304 0.12523 Eigenvalues --- 0.12902 0.14543 0.15773 0.15913 0.15999 Eigenvalues --- 0.16004 0.16008 0.16049 0.16059 0.16193 Eigenvalues --- 0.16486 0.17068 0.18148 0.19807 0.21101 Eigenvalues --- 0.21990 0.22464 0.22824 0.22940 0.23694 Eigenvalues --- 0.23986 0.24250 0.24707 0.24835 0.24927 Eigenvalues --- 0.25143 0.26023 0.27421 0.27796 0.28539 Eigenvalues --- 0.29891 0.30156 0.30735 0.31831 0.32642 Eigenvalues --- 0.33329 0.34305 0.34379 0.34604 0.34999 Eigenvalues --- 0.35012 0.35252 0.35286 0.35367 0.35429 Eigenvalues --- 0.35470 0.35589 0.35646 0.35716 0.35933 Eigenvalues --- 0.36193 0.36333 0.37536 0.40215 0.42110 Eigenvalues --- 0.42556 0.43438 0.45816 0.45988 0.46662 Eigenvalues --- 0.46760 0.47973 0.48116 0.49773 0.50594 Eigenvalues --- 0.50845 0.51789 0.52057 0.52423 0.53712 Eigenvalues --- 0.55043 0.55399 0.57020 0.59062 0.61579 Eigenvalues --- 0.65080 0.68243 1.30108 Eigenvalue 1 is 6.57D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50440 0.50089 0.48096 0.47745 0.06270 D92 D90 D4 D99 D84 1 0.06244 0.05895 -0.05032 -0.04833 0.04020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.21034262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73080 0.26920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79968 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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0.00000 0.00000 3.06663 D55 -2.48408 0.00000 0.00000 0.00000 0.00000 -2.48408 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52023 D57 1.22962 0.00000 0.00000 0.00000 0.00001 1.22963 D58 -2.04925 0.00000 0.00000 0.00000 0.00001 -2.04925 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03008 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50613 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27039 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74662 0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00000 0.00000 0.00001 -0.11293 D76 3.01541 0.00000 0.00000 0.00000 0.00001 3.01542 D77 1.20661 0.00000 0.00000 0.00000 0.00001 1.20662 D78 -1.94822 0.00000 0.00000 0.00000 0.00001 -1.94821 D79 -2.73021 -0.00000 0.00000 0.00000 0.00001 -2.73021 D80 0.39814 0.00000 0.00000 0.00000 0.00001 0.39815 D81 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05904 -0.00000 -0.00001 0.00000 -0.00001 -3.05905 D86 0.08387 -0.00000 -0.00001 0.00000 -0.00001 0.08386 D87 0.08880 -0.00000 -0.00001 0.00000 -0.00001 0.08880 D88 -3.05148 -0.00000 -0.00001 0.00000 -0.00001 -3.05148 D89 -3.13539 0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01192 0.00000 -0.00000 0.00000 -0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.620506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646307 5.301170 7.296624 2 9 0 -1.111842 7.921429 3.842662 3 9 0 3.888684 9.620260 3.883452 4 8 0 3.115064 5.624582 4.903698 5 1 0 3.257109 5.387645 3.965588 6 7 0 5.256360 7.457100 0.950237 7 7 0 4.349499 6.053183 2.457969 8 7 0 4.951254 7.088492 3.082110 9 7 0 2.054177 7.542690 8.479315 10 7 0 -0.390726 9.413254 15.446708 11 6 0 4.555720 6.320178 1.180940 12 6 0 5.483451 7.914709 2.169804 13 6 0 4.939470 7.173630 4.534508 14 6 0 3.539695 6.927059 5.063238 15 6 0 2.419466 8.005472 4.927337 16 6 0 1.063558 7.509385 4.595162 17 6 0 0.117155 8.360208 4.154946 18 6 0 0.345687 9.791529 4.256650 19 6 0 1.633333 10.180036 4.202776 20 6 0 2.658843 9.344521 4.365250 21 6 0 3.075369 7.577886 6.296566 22 6 0 2.296012 6.917899 7.364738 23 6 0 1.008616 5.522753 8.872123 24 6 0 1.323591 6.765069 9.351144 25 6 0 0.953259 7.318337 10.667593 26 6 0 0.296778 6.535715 11.627027 27 6 0 -0.052114 7.069636 12.857140 28 6 0 0.257859 8.404603 13.144291 29 6 0 0.916737 9.196119 12.197388 30 6 0 1.259958 8.651474 10.969004 31 6 0 -0.101439 8.963269 14.419643 32 1 0 4.187693 5.672917 0.398143 33 1 0 6.011200 8.818550 2.437669 34 1 0 0.834426 6.458585 4.722411 35 1 0 -0.485718 10.427509 4.555500 36 1 0 3.702609 8.371874 6.689586 37 1 0 0.444427 4.734134 9.347969 38 1 0 0.058236 5.498433 11.419077 39 1 0 -0.559662 6.460520 13.596445 40 1 0 1.154524 10.228819 12.426596 41 1 0 1.769713 9.255052 10.227694 42 1 0 5.325966 8.148597 4.820328 43 1 0 5.584699 6.391716 4.943947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944118 5.281378 0.000000 4 O 2.826294 4.926260 4.195811 0.000000 5 H 3.701076 5.052020 4.280264 0.977940 0.000000 6 N 7.612959 7.009687 3.892756 4.855217 4.167972 7 N 5.593332 5.935820 3.868900 2.772927 1.977162 8 N 5.646178 6.167118 2.860253 2.972005 2.558034 9 N 2.567007 5.627226 5.366905 4.194002 5.144414 10 N 9.353213 11.721751 12.331467 11.738810 12.701509 11 C 6.848698 6.462973 4.317297 4.051947 3.210961 12 C 6.916541 6.804144 2.896338 4.281135 3.816737 13 C 4.688317 6.136467 2.741171 2.421634 2.518680 14 C 3.349096 4.910741 2.960915 1.379207 1.911671 15 C 3.677573 3.695094 2.419884 2.480535 2.911979 16 C 3.537471 2.338462 3.597730 2.802919 3.116057 17 C 4.643937 1.341820 3.985709 4.126953 4.327967 18 C 5.576413 2.406877 3.566712 5.044955 5.287276 19 C 5.777144 3.573091 2.345619 4.841382 5.065562 20 C 5.095770 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865430 3.264336 2.399386 3.203692 22 C 1.743722 5.002556 4.686012 2.898316 3.849624 23 C 1.714043 5.962003 7.069031 4.493984 5.398895 24 C 2.543265 6.132853 6.680380 4.928475 5.885576 25 C 3.989074 7.155980 7.742101 6.384723 7.345214 26 C 4.700820 8.031236 9.076296 7.346839 8.293327 27 C 6.077124 9.116436 10.127322 8.681960 9.635339 28 C 6.764192 9.414343 10.021170 9.154207 10.116626 29 C 6.302411 8.691457 8.839338 8.413467 9.367195 30 C 4.985998 7.546069 7.619304 7.027904 7.980541 31 C 8.197742 10.676089 11.285568 10.585175 11.547822 32 H 7.361106 6.708620 5.274306 4.631728 3.697841 33 H 7.418470 7.315501 2.690372 4.966924 4.657323 34 H 2.936891 2.588789 4.475325 2.435105 2.754829 35 H 6.191821 2.679666 4.498744 6.012902 6.305314 36 H 3.745143 5.611312 3.076926 3.328997 4.065004 37 H 2.444189 6.548987 8.099264 5.260869 6.108051 38 H 4.422160 8.040029 9.404649 7.197935 8.111693 39 H 6.774816 9.878029 11.140645 9.474505 10.414999 40 H 7.130230 9.173025 8.990622 9.035303 9.972285 41 H 4.923370 7.130957 6.698717 6.582948 7.508871 42 H 5.270652 6.515582 2.260377 3.356441 3.554378 43 H 4.715433 6.956760 3.797975 2.586351 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613905 6.142407 0.000000 10 N 15.680044 14.229095 13.668377 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412546 12 C 1.322241 2.198673 1.340958 7.190844 14.595470 13 C 3.609401 2.432176 1.454939 4.901288 12.349211 14 C 4.488281 2.864763 2.437915 3.775625 11.377426 15 C 4.915893 3.692456 3.264301 3.600576 10.978898 16 C 5.555880 4.181570 4.192929 4.008625 11.112862 17 C 6.123495 5.110267 5.112411 4.808384 11.352125 18 C 6.363697 5.765500 5.467833 5.080070 11.220641 19 C 5.578505 5.239544 4.671416 5.041973 11.450361 20 C 4.687406 4.162805 3.462840 4.531859 11.493620 21 C 5.775340 4.322379 3.753822 2.410075 9.955274 22 C 7.085212 5.388964 5.041856 1.300434 8.874885 23 C 9.194635 7.251499 7.177756 2.308169 7.766552 24 C 9.301657 7.561664 7.250195 1.377874 6.863502 25 C 10.628403 8.974018 8.577666 2.459861 5.388405 26 C 11.808482 10.036384 9.746040 3.743065 4.831445 27 C 13.042407 11.337995 10.981132 4.881147 3.508997 28 C 13.212787 11.681959 11.180679 5.072638 2.595990 29 C 12.180104 10.794359 10.188607 4.225123 3.509229 30 C 10.852348 9.419878 8.847128 2.838792 4.832690 31 C 14.573931 13.090497 12.553252 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168221 33 H 2.153087 3.226285 2.128824 7.333985 14.511148 34 H 5.897443 4.200927 4.476119 4.096022 11.191140 35 H 7.402210 6.849357 6.548326 5.492684 10.938746 36 H 6.015902 4.868406 4.027414 2.570604 9.722502 37 H 10.054410 8.028797 8.069417 3.351693 7.732158 38 H 11.851308 9.951088 9.796680 4.099387 5.634643 39 H 13.955138 12.179140 11.887632 5.847074 3.488646 40 H 12.498572 11.270196 10.563911 4.858569 3.489129 41 H 10.072762 8.790670 8.116375 2.463723 5.650720 42 H 3.932000 3.305297 2.070177 4.945696 12.132595 43 H 4.146393 2.796500 2.086430 5.127197 12.455656 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622927 1.516484 0.000000 15 C 4.630258 4.123133 2.682665 1.560883 0.000000 16 C 5.026562 5.057875 3.890900 2.586397 1.481529 17 C 5.719029 5.739023 4.980638 3.820038 2.454193 18 C 6.263757 5.854399 5.294661 4.365485 2.817868 19 C 5.707043 4.907962 4.480966 3.867360 2.423164 20 C 4.783788 3.852630 3.153201 2.665935 1.471834 21 C 5.472011 4.789830 2.596756 1.469787 1.577284 22 C 6.610818 6.175819 3.881169 2.616053 2.671887 23 C 8.507181 8.406347 6.082098 4.783936 4.869880 24 C 8.797547 8.378410 6.036678 4.829440 4.723305 25 C 10.196600 9.648353 7.316116 6.184783 5.964265 26 C 11.282986 10.873925 8.500902 7.331642 7.179960 27 C 12.574875 12.065479 9.705304 8.582909 8.358605 28 C 12.881701 12.164956 9.877304 8.846299 8.505891 29 C 11.953048 11.092760 8.887776 7.932505 7.518609 30 C 10.587880 9.788086 7.558146 6.561164 6.185751 31 C 14.280698 13.503667 11.239638 10.244331 9.867939 32 H 1.080353 3.137420 4.463947 4.874001 5.392684 33 H 3.152722 1.080370 2.872473 4.071817 4.445233 34 H 5.138988 5.499957 4.171088 2.766606 2.224231 35 H 7.326249 6.901933 6.326202 5.358629 3.800609 36 H 5.939902 4.879428 2.758618 2.181522 2.210481 37 H 9.280013 9.329195 7.023245 5.722633 5.843323 38 H 11.212586 10.991833 8.604070 7.386354 7.348697 39 H 13.428760 13.007767 10.623920 9.478291 9.295995 40 H 12.381857 11.370861 9.270655 8.414850 7.923524 41 H 9.910554 8.973179 6.840470 5.934980 5.484287 42 H 4.145063 2.665480 1.087030 2.177596 2.911988 43 H 3.901813 3.166328 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734916 4.063574 3.637940 2.650372 22 C 3.088584 4.138893 4.660658 4.591153 3.875186 23 C 4.716155 5.576523 6.321750 6.624452 6.135232 24 C 4.820891 5.567803 6.005799 6.185761 5.770235 25 C 6.076436 6.648243 6.898261 7.102512 6.836224 26 C 7.140245 7.693700 8.057615 8.377765 8.136469 27 C 8.348556 8.799000 9.029694 9.349510 9.199814 28 C 8.633549 8.990555 8.995634 9.219262 9.149848 29 C 7.788483 8.125205 7.983479 8.086744 8.024920 30 C 6.478333 6.915361 6.869593 6.946780 6.785776 31 C 9.999571 10.284720 10.206486 10.434286 10.433375 32 H 5.545071 6.156654 6.827302 6.427606 5.617473 33 H 5.554084 6.156207 6.029379 4.912735 3.902629 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390902 4.382182 3.706154 2.727275 37 H 5.538458 6.342161 7.176944 7.585800 7.140504 38 H 7.184735 7.807741 8.355457 8.744904 8.444645 39 H 9.206414 9.654470 9.957261 10.338523 10.192703 40 H 8.290654 8.543303 8.221523 8.237891 8.248045 41 H 5.938974 6.356883 6.161900 6.097035 5.930160 42 H 4.315949 5.255400 5.274479 4.259536 2.958188 43 H 4.670284 5.864428 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297426 7.325428 9.051929 9.463198 10.891767 33 H 5.004941 6.456865 8.791492 8.601546 9.775738 34 H 2.958483 3.054357 4.257492 4.664588 6.008201 35 H 4.881906 5.286512 6.702456 6.299625 7.006803 36 H 1.085501 2.132696 4.487601 3.914773 4.949082 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231050 6.870098 5.065385 4.654242 3.406311 40 H 6.949414 6.155289 5.899375 4.635143 3.406684 41 H 4.468935 3.733067 4.043129 2.677196 2.147317 42 H 2.751395 4.143581 6.477006 6.201730 7.348497 43 H 3.087606 4.117348 6.093127 6.141646 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915178 13.234553 13.615065 12.741048 11.366026 33 H 11.059396 12.181455 12.161580 11.015817 9.766570 34 H 6.925946 8.205678 8.662995 7.960914 6.633986 35 H 8.109553 8.965521 8.855077 7.866490 6.880024 36 H 6.272917 7.337063 7.316461 6.227066 4.935397 37 H 2.908883 4.244456 5.283864 5.315222 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615408 9.730275 9.748826 8.657922 7.388607 43 H 8.523285 9.739192 9.983615 9.070113 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451877 4.168915 0.000000 34 H 10.059105 5.528198 6.130943 0.000000 35 H 9.979629 7.856879 7.020249 4.186049 0.000000 36 H 8.635642 6.863085 4.858797 3.969499 5.130502 37 H 6.626118 9.746422 9.768504 4.951931 7.499831 38 H 4.586282 11.770466 11.275045 6.809530 8.467607 39 H 2.674206 14.048234 13.162629 8.982871 9.873255 40 H 2.674191 13.215144 11.196196 8.583215 8.042638 41 H 4.599868 10.737709 8.880610 6.245248 6.215739 42 H 11.057453 5.194264 2.568160 4.799964 6.248139 43 H 11.346094 4.809640 3.514664 4.755906 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626176 2.241157 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546317 6.338276 4.959182 4.301983 0.000000 41 H 4.127263 4.792598 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849624 10.700956 8.920962 43 H 3.241996 6.968887 8.559618 10.612428 9.504727 41 42 43 41 H 0.000000 42 H 6.565880 0.000000 43 H 7.118341 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963069570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2657 2455. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000000131 -0.000001046 2 9 0.000000300 0.000001445 -0.000000067 3 9 0.000000310 0.000001272 0.000001026 4 8 0.000000061 0.000000927 -0.000000766 5 1 0.000000132 0.000001245 -0.000000929 6 7 0.000000405 0.000002567 0.000000078 7 7 0.000000287 0.000001879 -0.000000553 8 7 0.000000175 0.000001578 -0.000000065 9 7 -0.000000011 -0.000000623 0.000000043 10 7 -0.000000491 -0.000003696 0.000000703 11 6 0.000000337 0.000002440 -0.000000315 12 6 0.000000295 0.000002041 0.000000348 13 6 0.000000065 0.000000964 0.000000080 14 6 0.000000155 0.000000798 -0.000000137 15 6 0.000000314 0.000000826 0.000000265 16 6 0.000000107 0.000001053 -0.000000076 17 6 0.000000051 0.000001488 0.000000151 18 6 0.000000295 0.000001164 0.000000859 19 6 0.000000040 0.000001233 0.000001064 20 6 0.000000253 0.000001099 0.000000877 21 6 0.000000079 0.000000188 -0.000000099 22 6 -0.000000068 -0.000000224 -0.000000354 23 6 -0.000000226 -0.000000831 -0.000001027 24 6 -0.000000207 -0.000001170 -0.000000425 25 6 -0.000000253 -0.000001629 -0.000000216 26 6 -0.000000373 -0.000002088 -0.000000526 27 6 -0.000000373 -0.000002445 -0.000000319 28 6 -0.000000403 -0.000002672 0.000000325 29 6 -0.000000354 -0.000002352 0.000000720 30 6 -0.000000238 -0.000001665 0.000000438 31 6 -0.000000394 -0.000003346 0.000000206 32 1 0.000000385 0.000002813 -0.000000709 33 1 0.000000322 0.000001875 0.000000803 34 1 0.000000099 0.000000943 -0.000000559 35 1 0.000000285 0.000001084 0.000001025 36 1 0.000000027 0.000000038 0.000000449 37 1 -0.000000250 -0.000001002 -0.000001391 38 1 -0.000000347 -0.000001932 -0.000001069 39 1 -0.000000448 -0.000002888 -0.000000705 40 1 -0.000000275 -0.000002425 0.000001074 41 1 -0.000000171 -0.000001451 0.000000698 42 1 0.000000146 0.000000815 0.000000441 43 1 0.000000094 0.000000792 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 96 DE= 2.18D-11 DEPred=-4.62D-12 R=-4.72D+00 Trust test=-4.72D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00117 0.00249 0.00361 0.00808 Eigenvalues --- 0.01115 0.01504 0.01577 0.01671 0.01768 Eigenvalues --- 0.01814 0.01891 0.01995 0.02021 0.02081 Eigenvalues --- 0.02105 0.02147 0.02158 0.02182 0.02189 Eigenvalues --- 0.02205 0.02207 0.02224 0.02254 0.02374 Eigenvalues --- 0.02437 0.02521 0.02548 0.02581 0.02793 Eigenvalues --- 0.03284 0.03592 0.04345 0.05178 0.05747 Eigenvalues --- 0.05863 0.05999 0.06719 0.06764 0.07466 Eigenvalues --- 0.07982 0.08473 0.09128 0.09582 0.12254 Eigenvalues --- 0.12906 0.14438 0.15760 0.15934 0.15999 Eigenvalues --- 0.16005 0.16007 0.16050 0.16055 0.16159 Eigenvalues --- 0.16414 0.16945 0.18202 0.19706 0.21106 Eigenvalues --- 0.22010 0.22365 0.22881 0.22907 0.23831 Eigenvalues --- 0.24016 0.24241 0.24702 0.24787 0.24886 Eigenvalues --- 0.25121 0.26006 0.27233 0.27751 0.28495 Eigenvalues --- 0.29586 0.29996 0.30564 0.31645 0.32829 Eigenvalues --- 0.33336 0.34270 0.34429 0.34721 0.34948 Eigenvalues --- 0.35008 0.35213 0.35287 0.35367 0.35428 Eigenvalues --- 0.35471 0.35584 0.35633 0.35720 0.35926 Eigenvalues --- 0.36189 0.36359 0.37718 0.40278 0.42129 Eigenvalues --- 0.42558 0.44150 0.45820 0.46079 0.46634 Eigenvalues --- 0.46781 0.47734 0.48052 0.49436 0.50691 Eigenvalues --- 0.50995 0.51813 0.52064 0.52495 0.53355 Eigenvalues --- 0.55082 0.55320 0.57014 0.59079 0.61613 Eigenvalues --- 0.65087 0.68071 1.30274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.63826627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50415 0.49585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79968 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 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-0.00000 0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.498345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646268 5.301188 7.296612 2 9 0 -1.111843 7.921409 3.842615 3 9 0 3.888676 9.620265 3.883453 4 8 0 3.115061 5.624587 4.903703 5 1 0 3.257118 5.387645 3.965596 6 7 0 5.256383 7.457094 0.950250 7 7 0 4.349521 6.053178 2.457983 8 7 0 4.951259 7.088497 3.082123 9 7 0 2.054165 7.542696 8.479315 10 7 0 -0.390671 9.413234 15.446738 11 6 0 4.555752 6.320166 1.180954 12 6 0 5.483456 7.914713 2.169817 13 6 0 4.939463 7.173642 4.534520 14 6 0 3.539686 6.927066 5.063241 15 6 0 2.419454 8.005474 4.927327 16 6 0 1.063551 7.509380 4.595142 17 6 0 0.117148 8.360195 4.154910 18 6 0 0.345673 9.791519 4.256608 19 6 0 1.633318 10.180032 4.202746 20 6 0 2.658829 9.344522 4.365237 21 6 0 3.075348 7.577897 6.296562 22 6 0 2.295990 6.917910 7.364734 23 6 0 1.008585 5.522767 8.872114 24 6 0 1.323574 6.765077 9.351142 25 6 0 0.953255 7.318340 10.667597 26 6 0 0.296768 6.535719 11.627027 27 6 0 -0.052109 7.069634 12.857147 28 6 0 0.257884 8.404594 13.144308 29 6 0 0.916769 9.196109 12.197409 30 6 0 1.259975 8.651470 10.969018 31 6 0 -0.101398 8.963254 14.419668 32 1 0 4.187740 5.672896 0.398158 33 1 0 6.011193 8.818562 2.437681 34 1 0 0.834423 6.458579 4.722394 35 1 0 -0.485739 10.427496 4.555444 36 1 0 3.702584 8.371888 6.689583 37 1 0 0.444389 4.734151 9.347957 38 1 0 0.058210 5.498442 11.419070 39 1 0 -0.559662 6.460519 13.596450 40 1 0 1.154571 10.228803 12.426624 41 1 0 1.769735 9.255046 10.227710 42 1 0 5.325952 8.148612 4.820339 43 1 0 5.584694 6.391732 4.943968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138368 0.000000 3 F 5.944113 5.281379 0.000000 4 O 2.826296 4.926258 4.195812 0.000000 5 H 3.701078 5.052019 4.280267 0.977940 0.000000 6 N 7.612960 7.009683 3.892764 4.855217 4.167972 7 N 5.593335 5.935823 3.868909 2.772928 1.977164 8 N 5.646181 6.167114 2.860256 2.972005 2.558034 9 N 2.567007 5.627256 5.366905 4.194001 5.144414 10 N 9.353213 11.721830 12.331474 11.738807 12.701510 11 C 6.848699 6.462975 4.317308 4.051948 3.210962 12 C 6.916542 6.804136 2.896340 4.281134 3.816737 13 C 4.688322 6.136464 2.741170 2.421634 2.518679 14 C 3.349098 4.910739 2.960915 1.379206 1.911671 15 C 3.677566 3.695094 2.419883 2.480535 2.911982 16 C 3.537458 2.338461 3.597731 2.802918 3.116059 17 C 4.643923 1.341820 3.985710 4.126951 4.327967 18 C 5.576400 2.406877 3.566712 5.044954 5.287277 19 C 5.777135 3.573091 2.345618 4.841383 5.065564 20 C 5.095762 4.064032 1.349323 3.786293 4.021758 21 C 2.868061 4.865432 3.264333 2.399386 3.203693 22 C 1.743723 5.002564 4.686010 2.898316 3.849625 23 C 1.714043 5.962009 7.069028 4.493984 5.398896 24 C 2.543265 6.132881 6.680380 4.928474 5.885577 25 C 3.989074 7.156026 7.742104 6.384722 7.345215 26 C 4.700820 8.031276 9.076297 7.346837 8.293327 27 C 6.077125 9.116488 10.127324 8.681959 9.635339 28 C 6.764192 9.414410 10.021175 9.154205 10.116627 29 C 6.302411 8.691530 8.839344 8.413465 9.367197 30 C 4.985998 7.546133 7.619309 7.027902 7.980542 31 C 8.197742 10.676164 11.285574 10.585173 11.547823 32 H 7.361108 6.708627 5.274320 4.631729 3.697843 33 H 7.418470 7.315488 2.690365 4.966923 4.657322 34 H 2.936877 2.588789 4.475326 2.435103 2.754831 35 H 6.191808 2.679666 4.498744 6.012902 6.305315 36 H 3.745145 5.611315 3.076921 3.328996 4.065003 37 H 2.444189 6.548989 8.099261 5.260870 6.108053 38 H 4.422160 8.040054 9.404649 7.197934 8.111693 39 H 6.774816 9.878077 11.140647 9.474503 10.414999 40 H 7.130230 9.173108 8.990630 9.035301 9.972287 41 H 4.923370 7.131025 6.698724 6.582947 7.508873 42 H 5.270657 6.515579 2.260372 3.356440 3.554377 43 H 4.715445 6.956758 3.797973 2.586353 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613907 6.142404 0.000000 10 N 15.680047 14.229096 13.668370 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412552 12 C 1.322241 2.198673 1.340958 7.190842 14.595465 13 C 3.609401 2.432176 1.454939 4.901281 12.349195 14 C 4.488282 2.864766 2.437915 3.775624 11.377423 15 C 4.915896 3.692463 3.264301 3.600586 10.978916 16 C 5.555880 4.181576 4.192928 4.008644 11.112901 17 C 6.123493 5.110272 5.112408 4.808411 11.352187 18 C 6.363695 5.765505 5.467830 5.080098 11.220709 19 C 5.578505 5.239550 4.671415 5.041994 11.450410 20 C 4.687409 4.162812 3.462840 4.531869 11.493644 21 C 5.775341 4.322381 3.753821 2.410075 9.955273 22 C 7.085213 5.388966 5.041856 1.300434 8.874885 23 C 9.194636 7.251501 7.177756 2.308169 7.766552 24 C 9.301659 7.561667 7.250193 1.377874 6.863502 25 C 10.628405 8.974020 8.577662 2.459861 5.388405 26 C 11.808483 10.036385 9.746037 3.743065 4.831445 27 C 13.042408 11.337996 10.981127 4.881147 3.508997 28 C 13.212789 11.681961 11.180673 5.072638 2.595990 29 C 12.180107 10.794361 10.188600 4.225123 3.509228 30 C 10.852351 9.419880 8.847122 2.838792 4.832690 31 C 14.573933 13.090498 12.553245 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168233 33 H 2.153088 3.226285 2.128823 7.333979 14.511136 34 H 5.897443 4.200932 4.476117 4.096039 11.191175 35 H 7.402207 6.849361 6.548323 5.492717 10.938832 36 H 6.015903 4.868407 4.027413 2.570599 9.722494 37 H 10.054411 8.028800 8.069418 3.351693 7.732158 38 H 11.851308 9.951089 9.796678 4.099387 5.634643 39 H 13.955139 12.179140 11.887627 5.847074 3.488646 40 H 12.498576 11.270198 10.563904 4.858568 3.489128 41 H 10.072766 8.790673 8.116369 2.463723 5.650719 42 H 3.932001 3.305297 2.070177 4.945688 12.132576 43 H 4.146392 2.796496 2.086429 5.127185 12.455627 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630264 4.123132 2.682665 1.560884 0.000000 16 C 5.026567 5.057871 3.890899 2.586397 1.481530 17 C 5.719033 5.739017 4.980636 3.820038 2.454194 18 C 6.263761 5.854393 5.294660 4.365486 2.817869 19 C 5.707049 4.907957 4.480966 3.867361 2.423165 20 C 4.783796 3.852628 3.153200 2.665936 1.471834 21 C 5.472013 4.789829 2.596756 1.469787 1.577284 22 C 6.610821 6.175818 3.881167 2.616053 2.671889 23 C 8.507184 8.406347 6.082098 4.783936 4.869880 24 C 8.797550 8.378408 6.036673 4.829440 4.723312 25 C 10.196604 9.648350 7.316107 6.184782 5.964276 26 C 11.282989 10.873922 8.500895 7.331641 7.179969 27 C 12.574879 12.065475 9.705294 8.582907 8.358616 28 C 12.881706 12.164952 9.877291 8.846296 8.505907 29 C 11.953055 11.092755 8.887762 7.932503 7.518627 30 C 10.587886 9.788082 7.558133 6.561163 6.185768 31 C 14.280703 13.503662 11.239623 10.244329 9.867956 32 H 1.080353 3.137419 4.463947 4.874004 5.392693 33 H 3.152722 1.080371 2.872473 4.071814 4.445226 34 H 5.138993 5.499954 4.171087 2.766605 2.224232 35 H 7.326253 6.901927 6.326202 5.358630 3.800609 36 H 5.939904 4.879427 2.758616 2.181522 2.210481 37 H 9.280015 9.329195 7.023246 5.722633 5.843322 38 H 11.212588 10.991831 8.604066 7.386353 7.348701 39 H 13.428764 13.007763 10.623911 9.478290 9.296005 40 H 12.381864 11.370856 9.270638 8.414847 7.923545 41 H 9.910561 8.973175 6.840456 5.934978 5.484307 42 H 4.145063 2.665481 1.087029 2.177596 2.911987 43 H 3.901809 3.166328 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635689 3.734918 4.063577 3.637943 2.650372 22 C 3.088589 4.138901 4.660666 4.591159 3.875188 23 C 4.716157 5.576528 6.321755 6.624455 6.135231 24 C 4.820906 5.567827 6.005823 6.185778 5.770243 25 C 6.076461 6.648280 6.898300 7.102540 6.836238 26 C 7.140265 7.693732 8.057648 8.377789 8.136480 27 C 8.348581 8.799041 9.029737 9.349541 9.199829 28 C 8.633583 8.990609 8.995692 9.219303 9.149869 29 C 7.788521 8.125265 7.983544 8.086791 8.024944 30 C 6.478368 6.915415 6.869651 6.946822 6.785797 31 C 9.999608 10.284779 10.206550 10.434332 10.433398 32 H 5.545080 6.156662 6.827311 6.427615 5.617484 33 H 5.554076 6.156195 6.029366 4.912723 3.902620 34 H 1.082993 2.110133 3.400635 3.841546 3.432883 35 H 3.304131 2.190350 1.088585 2.162414 3.331264 36 H 3.477801 4.390905 4.382187 3.706158 2.727275 37 H 5.538457 6.342162 7.176946 7.585801 7.140502 38 H 7.184746 7.807761 8.355477 8.744918 8.444651 39 H 9.206437 9.654508 9.957301 10.338550 10.192716 40 H 8.290697 8.543371 8.221599 8.237946 8.248073 41 H 5.939013 6.356941 6.161965 6.097082 5.930185 42 H 4.315946 5.255397 5.274477 4.259535 2.958186 43 H 4.670283 5.864428 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100860 4.723357 3.020315 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422328 30 C 5.126400 4.131516 3.774783 2.485970 1.400774 31 C 8.831521 7.726771 6.621507 5.705478 4.230374 32 H 6.297430 7.325432 9.051934 9.463204 10.891775 33 H 5.004937 6.456861 8.791489 8.601541 9.775731 34 H 2.958484 3.054361 4.257494 4.664603 6.008224 35 H 4.881911 5.286522 6.702463 6.299655 7.006852 36 H 1.085501 2.132694 4.487600 3.914770 4.949077 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231050 6.870098 5.065385 4.654242 3.406311 40 H 6.949413 6.155289 5.899375 4.635143 3.406684 41 H 4.468935 3.733066 4.043130 2.677196 2.147317 42 H 2.751394 4.143578 6.477005 6.201723 7.348486 43 H 3.087606 4.117347 6.093128 6.141637 7.420833 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915185 13.234562 13.615076 12.741060 11.366037 33 H 11.059390 12.181447 12.161570 11.015806 9.766560 34 H 6.925965 8.205702 8.663026 7.960948 6.634017 35 H 8.109595 8.965576 8.855151 7.866572 6.880096 36 H 6.272914 7.337059 7.316454 6.227057 4.935389 37 H 2.908883 4.244457 5.283864 5.315222 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615400 9.730263 9.748810 8.657904 7.388591 43 H 8.523272 9.739174 9.983591 9.070086 7.753118 31 32 33 34 35 31 C 0.000000 32 H 15.027505 0.000000 33 H 13.451866 4.168915 0.000000 34 H 10.059139 5.528205 6.130936 0.000000 35 H 9.979711 7.856887 7.020236 4.186048 0.000000 36 H 8.635635 6.863088 4.858793 3.969500 5.130509 37 H 6.626118 9.746426 9.768502 4.951931 7.499833 38 H 4.586281 11.770470 11.275041 6.809541 8.467634 39 H 2.674206 14.048242 13.162622 8.982892 9.873305 40 H 2.674191 13.215158 11.196184 8.583254 8.042734 41 H 4.599868 10.737721 8.880599 6.245282 6.215819 42 H 11.057435 5.194265 2.568160 4.799962 6.248138 43 H 11.346067 4.809636 3.514666 4.755906 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241157 0.000000 39 H 8.338158 4.694481 2.459337 0.000000 40 H 6.546307 6.338277 4.959182 4.301983 0.000000 41 H 4.127253 4.792599 4.296595 4.958213 2.482307 42 H 2.485810 7.482481 8.849619 10.700945 8.920940 43 H 3.241995 6.968890 8.559611 10.612412 9.504696 41 42 43 41 H 0.000000 42 H 6.565862 0.000000 43 H 7.118315 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277736 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3953978542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000021 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000011 -0.000000094 -0.000001068 2 9 0.000000096 0.000001450 -0.000000102 3 9 0.000000144 0.000001231 0.000000988 4 8 0.000000031 0.000000618 -0.000000862 5 1 0.000000092 0.000001307 -0.000000854 6 7 0.000000272 0.000002419 0.000000306 7 7 0.000000217 0.000001935 -0.000000480 8 7 0.000000316 0.000001550 -0.000000051 9 7 -0.000000183 -0.000000682 -0.000000043 10 7 -0.000000543 -0.000003705 0.000000626 11 6 0.000000355 0.000002494 -0.000000680 12 6 0.000000342 0.000002134 0.000000460 13 6 0.000000275 0.000000983 -0.000000055 14 6 0.000000122 0.000001006 -0.000000275 15 6 -0.000000123 0.000000857 0.000000081 16 6 0.000000228 0.000001017 -0.000000142 17 6 0.000000354 0.000001154 0.000000332 18 6 0.000000159 0.000001314 0.000000787 19 6 0.000000464 0.000001040 0.000001191 20 6 0.000000335 0.000001259 0.000000803 21 6 0.000000059 0.000000268 0.000000294 22 6 -0.000000097 -0.000000265 -0.000000328 23 6 -0.000000233 -0.000000866 -0.000000898 24 6 -0.000000108 -0.000000981 -0.000000465 25 6 -0.000000233 -0.000001643 -0.000000195 26 6 -0.000000350 -0.000002025 -0.000000540 27 6 -0.000000421 -0.000002779 -0.000000498 28 6 -0.000000391 -0.000002654 0.000000256 29 6 -0.000000244 -0.000002271 0.000000505 30 6 -0.000000216 -0.000001750 0.000000395 31 6 -0.000000431 -0.000003177 0.000000568 32 1 0.000000334 0.000002800 -0.000000707 33 1 0.000000359 0.000001827 0.000000781 34 1 0.000000110 0.000001082 -0.000000601 35 1 0.000000184 0.000001168 0.000001135 36 1 0.000000053 0.000000064 0.000000408 37 1 -0.000000256 -0.000001041 -0.000001374 38 1 -0.000000357 -0.000001928 -0.000001056 39 1 -0.000000483 -0.000002883 -0.000000656 40 1 -0.000000286 -0.000002377 0.000001105 41 1 -0.000000188 -0.000001465 0.000000745 42 1 0.000000193 0.000000842 0.000000453 43 1 0.000000042 0.000000769 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000057 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 97 DE= -5.00D-12 DEPred=-1.50D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00137 0.00296 0.00397 0.00825 Eigenvalues --- 0.01258 0.01517 0.01579 0.01685 0.01758 Eigenvalues --- 0.01815 0.01898 0.01988 0.02012 0.02081 Eigenvalues --- 0.02105 0.02137 0.02153 0.02160 0.02185 Eigenvalues --- 0.02206 0.02212 0.02235 0.02253 0.02398 Eigenvalues --- 0.02482 0.02521 0.02559 0.02569 0.02803 Eigenvalues --- 0.03261 0.03599 0.04152 0.05158 0.05752 Eigenvalues --- 0.05864 0.05980 0.06651 0.06736 0.07461 Eigenvalues --- 0.07871 0.08513 0.09152 0.10092 0.12241 Eigenvalues --- 0.12875 0.14089 0.15754 0.15881 0.15990 Eigenvalues --- 0.16001 0.16006 0.16019 0.16050 0.16183 Eigenvalues --- 0.16450 0.16970 0.18137 0.19508 0.21071 Eigenvalues --- 0.21965 0.22407 0.22821 0.22855 0.23633 Eigenvalues --- 0.23954 0.24265 0.24692 0.24766 0.24849 Eigenvalues --- 0.25108 0.26005 0.27362 0.27783 0.28475 Eigenvalues --- 0.29585 0.30142 0.30964 0.31832 0.32640 Eigenvalues --- 0.33287 0.34018 0.34434 0.34641 0.35000 Eigenvalues --- 0.35015 0.35251 0.35274 0.35367 0.35428 Eigenvalues --- 0.35472 0.35582 0.35650 0.35717 0.35927 Eigenvalues --- 0.36174 0.36264 0.37703 0.40159 0.42119 Eigenvalues --- 0.42555 0.43104 0.45810 0.45961 0.46443 Eigenvalues --- 0.46651 0.47886 0.47996 0.48969 0.49991 Eigenvalues --- 0.50673 0.51720 0.52126 0.52390 0.53519 Eigenvalues --- 0.54936 0.55361 0.57005 0.59072 0.61518 Eigenvalues --- 0.65064 0.68221 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.23364527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.13178 -0.13178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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1.79477 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 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3.06664 D55 -2.48408 0.00000 -0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 -0.00000 0.00001 0.00001 0.52023 D57 1.22962 0.00000 -0.00000 0.00002 0.00001 1.22964 D58 -2.04925 0.00000 -0.00000 0.00001 0.00001 -2.04924 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27039 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74662 -0.00000 0.00000 -0.00001 -0.00001 2.74661 D74 -0.25212 0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11296 0.00000 -0.00000 0.00004 0.00004 -0.11292 D76 3.01540 0.00000 -0.00000 0.00004 0.00004 3.01543 D77 1.20660 0.00000 -0.00000 0.00004 0.00003 1.20663 D78 -1.94823 0.00000 -0.00000 0.00003 0.00003 -1.94820 D79 -2.73023 0.00000 -0.00000 0.00003 0.00003 -2.73020 D80 0.39813 0.00000 -0.00000 0.00003 0.00003 0.39816 D81 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D85 -3.05905 -0.00000 -0.00000 0.00001 0.00001 -3.05904 D86 0.08386 0.00000 -0.00000 0.00001 0.00001 0.08387 D87 0.08879 0.00000 -0.00000 0.00001 0.00001 0.08881 D88 -3.05149 0.00000 -0.00000 0.00002 0.00002 -3.05147 D89 -3.13539 0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01192 0.00000 -0.00000 0.00000 0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.702398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646329 5.301160 7.296630 2 9 0 -1.111843 7.921446 3.842699 3 9 0 3.888689 9.620254 3.883447 4 8 0 3.115065 5.624578 4.903696 5 1 0 3.257102 5.387645 3.965583 6 7 0 5.256348 7.457101 0.950228 7 7 0 4.349483 6.053187 2.457959 8 7 0 4.951250 7.088488 3.082101 9 7 0 2.054187 7.542685 8.479315 10 7 0 -0.390765 9.413268 15.446686 11 6 0 4.555699 6.320184 1.180930 12 6 0 5.483449 7.914703 2.169796 13 6 0 4.939474 7.173622 4.534499 14 6 0 3.539701 6.927054 5.063236 15 6 0 2.419475 8.005470 4.927343 16 6 0 1.063562 7.509390 4.595177 17 6 0 0.117158 8.360219 4.154974 18 6 0 0.345698 9.791539 4.256683 19 6 0 1.633345 10.180040 4.202799 20 6 0 2.658853 9.344520 4.365259 21 6 0 3.075383 7.577879 6.296568 22 6 0 2.296027 6.917892 7.364741 23 6 0 1.008635 5.522744 8.872127 24 6 0 1.323602 6.765064 9.351145 25 6 0 0.953262 7.318335 10.667590 26 6 0 0.296791 6.535710 11.627028 27 6 0 -0.052111 7.069635 12.857137 28 6 0 0.257841 8.404609 13.144279 29 6 0 0.916710 9.196127 12.197371 30 6 0 1.259941 8.651479 10.968992 31 6 0 -0.101468 8.963279 14.419626 32 1 0 4.187663 5.672929 0.398133 33 1 0 6.011208 8.818539 2.437661 34 1 0 0.834428 6.458590 4.722423 35 1 0 -0.485702 10.427521 4.555545 36 1 0 3.702628 8.371864 6.689587 37 1 0 0.444446 4.734125 9.347973 38 1 0 0.058265 5.498423 11.419086 39 1 0 -0.559651 6.460516 13.596446 40 1 0 1.154481 10.228832 12.426572 41 1 0 1.769688 9.255058 10.227678 42 1 0 5.325974 8.148588 4.820320 43 1 0 5.584702 6.391705 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701073 5.052022 4.280261 0.977940 0.000000 6 N 7.612959 7.009698 3.892749 4.855218 4.167974 7 N 5.593328 5.935822 3.868891 2.772926 1.977163 8 N 5.646175 6.167125 2.860250 2.972005 2.558036 9 N 2.567007 5.627203 5.366907 4.194002 5.144412 10 N 9.353213 11.721689 12.331467 11.738810 12.701508 11 C 6.848695 6.462978 4.317286 4.051947 3.210962 12 C 6.916540 6.804155 2.896336 4.281136 3.816740 13 C 4.688313 6.136470 2.741172 2.421634 2.518682 14 C 3.349094 4.910742 2.960916 1.379207 1.911671 15 C 3.677576 3.695094 2.419884 2.480535 2.911977 16 C 3.537477 2.338462 3.597729 2.802921 3.116056 17 C 4.643942 1.341820 3.985707 4.126955 4.327968 18 C 5.576417 2.406877 3.566712 5.044957 5.287277 19 C 5.777147 3.573090 2.345618 4.841383 5.065562 20 C 5.095773 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865427 3.264340 2.399386 3.203692 22 C 1.743722 5.002547 4.686016 2.898315 3.849623 23 C 1.714043 5.961992 7.069033 4.493981 5.398891 24 C 2.543265 6.132829 6.680382 4.928474 5.885574 25 C 3.989074 7.155944 7.742103 6.384723 7.345212 26 C 4.700820 8.031207 9.076298 7.346838 8.293324 27 C 6.077124 9.116398 10.127324 8.681960 9.635337 28 C 6.764191 9.414290 10.021170 9.154207 10.116624 29 C 6.302410 8.691397 8.839338 8.413468 9.367193 30 C 4.985998 7.546016 7.619304 7.027904 7.980539 31 C 8.197742 10.676032 11.285568 10.585175 11.547820 32 H 7.361104 6.708623 5.274294 4.631727 3.697842 33 H 7.418470 7.315515 2.690377 4.966926 4.657326 34 H 2.936898 2.588790 4.475323 2.435107 2.754828 35 H 6.191824 2.679667 4.498744 6.012903 6.305315 36 H 3.745142 5.611308 3.076934 3.328997 4.065004 37 H 2.444189 6.548977 8.099267 5.260867 6.108047 38 H 4.422160 8.040014 9.404653 7.197934 8.111691 39 H 6.774816 9.877996 11.140647 9.474505 10.414997 40 H 7.130229 9.172956 8.990620 9.035304 9.972284 41 H 4.923370 7.130898 6.698717 6.582949 7.508869 42 H 5.270649 6.515583 2.260381 3.356441 3.554380 43 H 4.715427 6.956763 3.797976 2.586351 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613903 6.142409 0.000000 10 N 15.680044 14.229094 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412542 12 C 1.322241 2.198673 1.340958 7.190846 14.595475 13 C 3.609401 2.432177 1.454939 4.901291 12.349222 14 C 4.488281 2.864761 2.437915 3.775626 11.377427 15 C 4.915893 3.692451 3.264300 3.600570 10.978885 16 C 5.555883 4.181567 4.192931 4.008612 11.112833 17 C 6.123503 5.110267 5.112416 4.808363 11.352077 18 C 6.363704 5.765500 5.467837 5.080049 11.220589 19 C 5.578509 5.239541 4.671419 5.041958 11.450326 20 C 4.687406 4.162800 3.462840 4.531852 11.493603 21 C 5.775340 4.322376 3.753822 2.410075 9.955274 22 C 7.085212 5.388961 5.041856 1.300434 8.874885 23 C 9.194634 7.251495 7.177755 2.308169 7.766551 24 C 9.301656 7.561662 7.250196 1.377874 6.863502 25 C 10.628402 8.974015 8.577668 2.459861 5.388405 26 C 11.808481 10.036382 9.746041 3.743065 4.831445 27 C 13.042406 11.337993 10.981134 4.881147 3.508998 28 C 13.212786 11.681958 11.180683 5.072638 2.595990 29 C 12.180103 10.794357 10.188612 4.225123 3.509229 30 C 10.852347 9.419876 8.847132 2.838792 4.832691 31 C 14.573930 13.090495 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564649 16.168212 33 H 2.153088 3.226285 2.128824 7.333989 14.511157 34 H 5.897445 4.200924 4.476120 4.096012 11.191114 35 H 7.402219 6.849356 6.548330 5.492658 10.938679 36 H 6.015903 4.868404 4.027414 2.570607 9.722508 37 H 10.054409 8.028794 8.069415 3.351693 7.732157 38 H 11.851307 9.951085 9.796679 4.099386 5.634643 39 H 13.955137 12.179137 11.887633 5.847073 3.488646 40 H 12.498571 11.270195 10.563917 4.858569 3.489129 41 H 10.072762 8.790668 8.116380 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132608 43 H 4.146393 2.796504 2.086430 5.127203 12.455675 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622928 1.516484 0.000000 15 C 4.630254 4.123135 2.682664 1.560882 0.000000 16 C 5.026561 5.057880 3.890901 2.586398 1.481530 17 C 5.719032 5.739032 4.980640 3.820039 2.454193 18 C 6.263759 5.854409 5.294662 4.365485 2.817868 19 C 5.707043 4.907969 4.480967 3.867359 2.423163 20 C 4.783784 3.852633 3.153200 2.665935 1.471834 21 C 5.472009 4.789831 2.596756 1.469787 1.577285 22 C 6.610816 6.175820 3.881169 2.616053 2.671886 23 C 8.507179 8.406347 6.082097 4.783935 4.869879 24 C 8.797544 8.378411 6.036681 4.829440 4.723300 25 C 10.196596 9.648355 7.316121 6.184784 5.964257 26 C 11.282983 10.873927 8.500905 7.331642 7.179955 27 C 12.574872 12.065481 9.705309 8.582909 8.358598 28 C 12.881697 12.164960 9.877313 8.846300 8.505880 29 C 11.953044 11.092765 8.887787 7.932507 7.518595 30 C 10.587876 9.788090 7.558155 6.561166 6.185739 31 C 14.280694 13.503672 11.239648 10.244333 9.867927 32 H 1.080353 3.137420 4.463947 4.873999 5.392679 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138987 5.499961 4.171089 2.766607 2.224232 35 H 7.326252 6.901943 6.326202 5.358628 3.800608 36 H 5.939901 4.879430 2.758618 2.181523 2.210481 37 H 9.280010 9.329194 7.023244 5.722632 5.843322 38 H 11.212584 10.991833 8.604070 7.386353 7.348695 39 H 13.428758 13.007769 10.623924 9.478291 9.295989 40 H 12.381853 11.370867 9.270668 8.414852 7.923508 41 H 9.910549 8.973184 6.840482 5.934982 5.484272 42 H 4.145062 2.665479 1.087030 2.177597 2.911988 43 H 3.901815 3.166326 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063571 3.637937 2.650373 22 C 3.088579 4.138886 4.660650 4.591148 3.875185 23 C 4.716151 5.576515 6.321742 6.624447 6.135230 24 C 4.820879 5.567783 6.005779 6.185747 5.770229 25 C 6.076419 6.648214 6.898231 7.102492 6.836215 26 C 7.140232 7.693678 8.057592 8.377750 8.136463 27 C 8.348538 8.798971 9.029663 9.349489 9.199805 28 C 8.633524 8.990514 8.995590 9.219231 9.149835 29 C 7.788453 8.125157 7.983426 8.086708 8.024903 30 C 6.478306 6.915318 6.869546 6.946747 6.785761 31 C 9.999544 10.284675 10.206438 10.434253 10.433360 32 H 5.545067 6.156654 6.827302 6.427603 5.617467 33 H 5.554092 6.156220 6.029393 4.912747 3.902637 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382177 3.706150 2.727275 37 H 5.538454 6.342153 7.176937 7.585796 7.140503 38 H 7.184730 7.807730 8.355446 8.744896 8.444643 39 H 9.206399 9.654445 9.957235 10.338505 10.192696 40 H 8.290620 8.543247 8.221462 8.237848 8.248024 41 H 5.938942 6.356833 6.161845 6.096995 5.930141 42 H 4.315949 5.255400 5.274479 4.259536 2.958187 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955748 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485969 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297423 7.325424 9.051925 9.463193 10.891761 33 H 5.004944 6.456868 8.791493 8.601550 9.775743 34 H 2.958483 3.054354 4.257488 4.664578 6.008186 35 H 4.881901 5.286502 6.702445 6.299600 7.006765 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735295 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155289 5.899374 4.635142 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751395 4.143582 6.477007 6.201733 7.348503 43 H 3.087606 4.117349 6.093126 6.141651 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615058 12.741039 11.366018 33 H 11.059400 12.181460 12.161588 11.015826 9.766578 34 H 6.925935 8.205663 8.662973 7.960888 6.633962 35 H 8.109523 8.965480 8.855020 7.866423 6.879964 36 H 6.272918 7.337066 7.316465 6.227073 4.935403 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615413 9.730281 9.748836 8.657935 7.388619 43 H 8.523291 9.739201 9.983631 9.070132 7.753158 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059081 5.528194 6.130950 0.000000 35 H 9.979566 7.856880 7.020263 4.186049 0.000000 36 H 8.635648 6.863083 4.858800 3.969499 5.130494 37 H 6.626117 9.746418 9.768505 4.951927 7.499821 38 H 4.586282 11.770462 11.275047 6.809526 8.467591 39 H 2.674206 14.048229 13.162634 8.982858 9.873221 40 H 2.674191 13.215135 11.196207 8.583185 8.042558 41 H 4.599868 10.737700 8.880619 6.245221 6.215670 42 H 11.057465 5.194264 2.568159 4.799965 6.248138 43 H 11.346112 4.809643 3.514660 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241159 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546325 6.338275 4.959182 4.301983 0.000000 41 H 4.127272 4.792597 4.296595 4.958214 2.482307 42 H 2.485813 7.482481 8.849624 10.700961 8.920978 43 H 3.241996 6.968886 8.559618 10.612435 9.504750 41 42 43 41 H 0.000000 42 H 6.565894 0.000000 43 H 7.118362 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277756 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970601609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000029 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2825 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000148 -0.000000208 -0.000001024 2 9 0.000000332 0.000001514 -0.000000053 3 9 0.000000418 0.000001335 0.000001004 4 8 0.000000045 0.000000991 -0.000000772 5 1 0.000000157 0.000001278 -0.000000965 6 7 0.000000450 0.000002581 0.000000155 7 7 0.000000273 0.000001914 -0.000000614 8 7 0.000000223 0.000001735 0.000000072 9 7 -0.000000072 -0.000000763 -0.000000051 10 7 -0.000000465 -0.000003726 0.000000638 11 6 0.000000270 0.000002372 -0.000000366 12 6 0.000000323 0.000001912 0.000000262 13 6 0.000000136 0.000000944 -0.000000046 14 6 0.000000090 0.000000716 -0.000000207 15 6 0.000000324 0.000000677 0.000000321 16 6 0.000000119 0.000001096 -0.000000062 17 6 0.000000011 0.000001216 0.000000129 18 6 0.000000328 0.000001310 0.000000935 19 6 0.000000151 0.000001094 0.000001088 20 6 0.000000081 0.000001224 0.000000757 21 6 -0.000000026 0.000000299 -0.000000102 22 6 -0.000000053 -0.000000091 -0.000000230 23 6 -0.000000205 -0.000000791 -0.000001010 24 6 -0.000000233 -0.000001096 -0.000000382 25 6 -0.000000297 -0.000001677 -0.000000203 26 6 -0.000000325 -0.000002009 -0.000000591 27 6 -0.000000396 -0.000002504 -0.000000368 28 6 -0.000000387 -0.000002720 0.000000241 29 6 -0.000000285 -0.000002338 0.000000627 30 6 -0.000000257 -0.000001699 0.000000456 31 6 -0.000000467 -0.000003241 0.000000424 32 1 0.000000394 0.000002821 -0.000000736 33 1 0.000000299 0.000001873 0.000000796 34 1 0.000000114 0.000000964 -0.000000568 35 1 0.000000255 0.000001111 0.000001064 36 1 0.000000076 0.000000016 0.000000480 37 1 -0.000000240 -0.000001021 -0.000001350 38 1 -0.000000363 -0.000001945 -0.000001074 39 1 -0.000000476 -0.000002877 -0.000000681 40 1 -0.000000258 -0.000002417 0.000001116 41 1 -0.000000142 -0.000001464 0.000000719 42 1 0.000000122 0.000000829 0.000000470 43 1 0.000000105 0.000000765 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000043 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 98 DE= -1.41D-11 DEPred=-1.70D-11 R= 8.28D-01 Trust test= 8.28D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00171 0.00287 0.00341 0.00823 Eigenvalues --- 0.01208 0.01502 0.01578 0.01702 0.01782 Eigenvalues --- 0.01815 0.01887 0.01995 0.02022 0.02084 Eigenvalues --- 0.02107 0.02147 0.02159 0.02178 0.02186 Eigenvalues --- 0.02206 0.02210 0.02228 0.02253 0.02391 Eigenvalues --- 0.02467 0.02520 0.02548 0.02581 0.02781 Eigenvalues --- 0.03261 0.03604 0.04292 0.05219 0.05761 Eigenvalues --- 0.05878 0.05995 0.06721 0.06739 0.07453 Eigenvalues --- 0.08214 0.08553 0.09189 0.10054 0.12426 Eigenvalues --- 0.12961 0.14550 0.15780 0.15930 0.15999 Eigenvalues --- 0.16003 0.16009 0.16037 0.16058 0.16200 Eigenvalues --- 0.16465 0.17016 0.18193 0.19981 0.21122 Eigenvalues --- 0.22014 0.22407 0.22871 0.22894 0.23786 Eigenvalues --- 0.23978 0.24264 0.24745 0.24804 0.24958 Eigenvalues --- 0.25123 0.26029 0.27498 0.27794 0.28617 Eigenvalues --- 0.29710 0.30013 0.30540 0.31768 0.32821 Eigenvalues --- 0.33334 0.34122 0.34318 0.34599 0.34997 Eigenvalues --- 0.35018 0.35238 0.35275 0.35369 0.35429 Eigenvalues --- 0.35473 0.35584 0.35645 0.35740 0.35927 Eigenvalues --- 0.36199 0.36386 0.37582 0.40198 0.42104 Eigenvalues --- 0.42558 0.44104 0.45826 0.46074 0.46640 Eigenvalues --- 0.46773 0.47738 0.48110 0.49745 0.50221 Eigenvalues --- 0.50987 0.51782 0.52052 0.52454 0.53615 Eigenvalues --- 0.55108 0.55419 0.56969 0.59035 0.61637 Eigenvalues --- 0.65126 0.67940 1.30150 Eigenvalue 1 is 7.51D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50338 0.49935 0.48044 0.47642 0.06272 D83 D90 D4 D99 D76 1 0.06221 0.05872 -0.04999 -0.04890 -0.04481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.11145031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29848 0.70152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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-0.00000 0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 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=-4.179587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646330 5.301162 7.296629 2 9 0 -1.111848 7.921441 3.842704 3 9 0 3.888681 9.620256 3.883437 4 8 0 3.115068 5.624579 4.903695 5 1 0 3.257106 5.387646 3.965583 6 7 0 5.256354 7.457096 0.950227 7 7 0 4.349489 6.053184 2.457961 8 7 0 4.951252 7.088490 3.082101 9 7 0 2.054185 7.542687 8.479314 10 7 0 -0.390759 9.413265 15.446688 11 6 0 4.555708 6.320178 1.180931 12 6 0 5.483451 7.914704 2.169794 13 6 0 4.939473 7.173628 4.534499 14 6 0 3.539700 6.927057 5.063235 15 6 0 2.419473 8.005470 4.927341 16 6 0 1.063560 7.509388 4.595176 17 6 0 0.117154 8.360215 4.154978 18 6 0 0.345691 9.791536 4.256689 19 6 0 1.633337 10.180038 4.202800 20 6 0 2.658847 9.344521 4.365256 21 6 0 3.075382 7.577882 6.296567 22 6 0 2.296026 6.917894 7.364740 23 6 0 1.008635 5.522745 8.872126 24 6 0 1.323601 6.765065 9.351144 25 6 0 0.953261 7.318336 10.667589 26 6 0 0.296779 6.535715 11.627022 27 6 0 -0.052122 7.069639 12.857132 28 6 0 0.257843 8.404608 13.144279 29 6 0 0.916723 9.196123 12.197377 30 6 0 1.259953 8.651476 10.968997 31 6 0 -0.101464 8.963278 14.419627 32 1 0 4.187675 5.672919 0.398136 33 1 0 6.011206 8.818542 2.437658 34 1 0 0.834429 6.458587 4.722420 35 1 0 -0.485708 10.427516 4.555557 36 1 0 3.702625 8.371868 6.689586 37 1 0 0.444448 4.734125 9.347973 38 1 0 0.058242 5.498431 11.419075 39 1 0 -0.559671 6.460523 13.596437 40 1 0 1.154504 10.228825 12.426581 41 1 0 1.769708 9.255052 10.227686 42 1 0 5.325970 8.148595 4.820317 43 1 0 5.584704 6.391714 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826292 4.926265 4.195811 0.000000 5 H 3.701074 5.052027 4.280260 0.977940 0.000000 6 N 7.612959 7.009709 3.892750 4.855217 4.167972 7 N 5.593328 5.935832 3.868892 2.772925 1.977161 8 N 5.646176 6.167130 2.860250 2.972004 2.558035 9 N 2.567007 5.627199 5.366913 4.194002 5.144413 10 N 9.353213 11.721688 12.331474 11.738810 12.701508 11 C 6.848696 6.462992 4.317287 4.051946 3.210961 12 C 6.916541 6.804163 2.896337 4.281136 3.816738 13 C 4.688314 6.136472 2.741174 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677575 3.695095 2.419885 2.480534 2.911977 16 C 3.537475 2.338462 3.597728 2.802921 3.116058 17 C 4.643938 1.341820 3.985707 4.126957 4.327972 18 C 5.576411 2.406877 3.566712 5.044957 5.287280 19 C 5.777143 3.573089 2.345619 4.841382 5.065562 20 C 5.095772 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264344 2.399387 3.203692 22 C 1.743722 5.002544 4.686020 2.898315 3.849623 23 C 1.714043 5.961986 7.069037 4.493982 5.398892 24 C 2.543265 6.132823 6.680387 4.928474 5.885574 25 C 3.989074 7.155939 7.742109 6.384724 7.345213 26 C 4.700820 8.031194 9.076303 7.346839 8.293325 27 C 6.077124 9.116386 10.127328 8.681961 9.635337 28 C 6.764191 9.414287 10.021177 9.154208 10.116625 29 C 6.302411 8.691402 8.839345 8.413468 9.367194 30 C 4.985998 7.546021 7.619311 7.027904 7.980539 31 C 8.197742 10.676029 11.285574 10.585176 11.547821 32 H 7.361104 6.708640 5.274295 4.631726 3.697840 33 H 7.418471 7.315520 2.690378 4.966926 4.657325 34 H 2.936897 2.588790 4.475321 2.435107 2.754829 35 H 6.191815 2.679668 4.498744 6.012902 6.305317 36 H 3.745142 5.611307 3.076940 3.328997 4.065004 37 H 2.444189 6.548971 8.099270 5.260867 6.108048 38 H 4.422160 8.039993 9.404656 7.197936 8.111692 39 H 6.774816 9.877980 11.140652 9.474506 10.414998 40 H 7.130229 9.172967 8.990629 9.035303 9.972284 41 H 4.923370 7.130910 6.698726 6.582948 7.508870 42 H 5.270650 6.515583 2.260382 3.356441 3.554380 43 H 4.715428 6.956765 3.797978 2.586352 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613904 6.142409 0.000000 10 N 15.680047 14.229095 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190848 14.595477 13 C 3.609401 2.432177 1.454939 4.901291 12.349220 14 C 4.488282 2.864762 2.437915 3.775626 11.377427 15 C 4.915897 3.692454 3.264302 3.600571 10.978887 16 C 5.555889 4.181572 4.192934 4.008612 11.112835 17 C 6.123514 5.110276 5.112422 4.808360 11.352075 18 C 6.363719 5.765510 5.467843 5.080042 11.220585 19 C 5.578521 5.239548 4.671423 5.041954 11.450324 20 C 4.687412 4.162804 3.462843 4.531853 11.493606 21 C 5.775342 4.322377 3.753823 2.410076 9.955274 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194635 7.251495 7.177756 2.308169 7.766551 24 C 9.301658 7.561662 7.250196 1.377874 6.863502 25 C 10.628405 8.974016 8.577668 2.459861 5.388405 26 C 11.808483 10.036383 9.746043 3.743066 4.831445 27 C 13.042408 11.337994 10.981135 4.881147 3.508997 28 C 13.212789 11.681958 11.180683 5.072638 2.595990 29 C 12.180106 10.794358 10.188611 4.225123 3.509229 30 C 10.852350 9.419877 8.847131 2.838792 4.832691 31 C 14.573933 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168215 33 H 2.153088 3.226285 2.128824 7.333991 14.511159 34 H 5.897447 4.200926 4.476121 4.096013 11.191118 35 H 7.402234 6.849367 6.548336 5.492647 10.938668 36 H 6.015905 4.868406 4.027415 2.570607 9.722507 37 H 10.054409 8.028794 8.069416 3.351693 7.732157 38 H 11.851309 9.951087 9.796682 4.099387 5.634643 39 H 13.955140 12.179138 11.887635 5.847074 3.488646 40 H 12.498575 11.270195 10.563916 4.858568 3.489129 41 H 10.072765 8.790669 8.116379 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132607 43 H 4.146392 2.796503 2.086430 5.127201 12.455671 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622929 1.516484 0.000000 15 C 4.630258 4.123137 2.682664 1.560881 0.000000 16 C 5.026567 5.057884 3.890902 2.586398 1.481530 17 C 5.719044 5.739040 4.980642 3.820039 2.454194 18 C 6.263773 5.854418 5.294663 4.365485 2.817868 19 C 5.707053 4.907976 4.480966 3.867358 2.423162 20 C 4.783790 3.852637 3.153200 2.665935 1.471835 21 C 5.472011 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671886 23 C 8.507179 8.406349 6.082098 4.783935 4.869878 24 C 8.797545 8.378413 6.036681 4.829441 4.723301 25 C 10.196598 9.648357 7.316121 6.184784 5.964258 26 C 11.282985 10.873929 8.500907 7.331643 7.179954 27 C 12.574873 12.065483 9.705311 8.582910 8.358597 28 C 12.881699 12.164962 9.877312 8.846300 8.505882 29 C 11.953047 11.092766 8.887784 7.932506 7.518599 30 C 10.587878 9.788091 7.558152 6.561165 6.185743 31 C 14.280696 13.503673 11.239646 10.244333 9.867929 32 H 1.080353 3.137420 4.463948 4.874001 5.392683 33 H 3.152722 1.080370 2.872472 4.071819 4.445239 34 H 5.138990 5.499962 4.171090 2.766607 2.224232 35 H 7.326268 6.901953 6.326202 5.358626 3.800607 36 H 5.939903 4.879432 2.758618 2.181523 2.210482 37 H 9.280010 9.329195 7.023244 5.722632 5.843322 38 H 11.212585 10.991837 8.604074 7.386355 7.348692 39 H 13.428759 13.007772 10.623927 9.478293 9.295987 40 H 12.381856 11.370868 9.270663 8.414851 7.923513 41 H 9.910553 8.973185 6.840476 5.934981 5.484278 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901815 3.166326 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358454 1.332724 0.000000 21 C 2.635687 3.734911 4.063567 3.637934 2.650373 22 C 3.088578 4.138882 4.660644 4.591144 3.875185 23 C 4.716149 5.576510 6.321734 6.624442 6.135230 24 C 4.820878 5.567778 6.005772 6.185743 5.770230 25 C 6.076418 6.648210 6.898224 7.102488 6.836216 26 C 7.140227 7.693667 8.057579 8.377741 8.136462 27 C 8.348535 8.798962 9.029651 9.349482 9.199804 28 C 8.633525 8.990512 8.995584 9.219229 9.149836 29 C 7.788459 8.125160 7.983427 8.086710 8.024907 30 C 6.478311 6.915322 6.869547 6.946750 6.785765 31 C 9.999545 10.284673 10.206432 10.434251 10.433362 32 H 5.545075 6.156669 6.827319 6.427615 5.617474 33 H 5.554095 6.156225 6.029400 4.912753 3.902640 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382173 3.706147 2.727276 37 H 5.538453 6.342149 7.176930 7.585791 7.140503 38 H 7.184721 7.807714 8.355427 8.744884 8.444639 39 H 9.206394 9.654432 9.957219 10.338495 10.192694 40 H 8.290628 8.543256 8.221468 8.237854 8.248031 41 H 5.938953 6.356843 6.161854 6.097003 5.930149 42 H 4.315949 5.255400 5.274478 4.259534 2.958186 43 H 4.670285 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297426 7.325426 9.051926 9.463195 10.891763 33 H 5.004946 6.456869 8.791495 8.601552 9.775745 34 H 2.958484 3.054354 4.257488 4.664579 6.008188 35 H 4.881894 5.286493 6.702433 6.299588 7.006752 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298202 4.843572 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654242 3.406311 40 H 6.949414 6.155289 5.899374 4.635142 3.406684 41 H 4.468935 3.733066 4.043129 2.677196 2.147317 42 H 2.751395 4.143582 6.477008 6.201734 7.348504 43 H 3.087605 4.117348 6.093126 6.141650 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915174 13.234549 13.615061 12.741043 11.366022 33 H 11.059403 12.181463 12.161590 11.015827 9.766579 34 H 6.925933 8.205662 8.662976 7.960895 6.633969 35 H 8.109503 8.965461 8.855009 7.866419 6.879961 36 H 6.272920 7.337067 7.316465 6.227070 4.935401 37 H 2.908883 4.244456 5.283863 5.315221 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615415 9.730283 9.748836 8.657932 7.388616 43 H 8.523293 9.739202 9.983627 9.070124 7.753150 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451887 4.168916 0.000000 34 H 10.059085 5.528198 6.130950 0.000000 35 H 9.979555 7.856899 7.020270 4.186049 0.000000 36 H 8.635647 6.863085 4.858802 3.969500 5.130487 37 H 6.626117 9.746418 9.768506 4.951928 7.499810 38 H 4.586282 11.770462 11.275051 6.809519 8.467565 39 H 2.674206 14.048230 13.162637 8.982855 9.873197 40 H 2.674191 13.215140 11.196207 8.583195 8.042562 41 H 4.599868 10.737705 8.880619 6.245232 6.215676 42 H 11.057464 5.194264 2.568159 4.799964 6.248135 43 H 11.346108 4.809642 3.514660 4.755907 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626178 2.241157 0.000000 39 H 8.338165 4.694481 2.459337 0.000000 40 H 6.546322 6.338276 4.959182 4.301983 0.000000 41 H 4.127267 4.792598 4.296595 4.958214 2.482307 42 H 2.485813 7.482482 8.849630 10.700964 8.920972 43 H 3.241994 6.968886 8.559624 10.612438 9.504739 41 42 43 41 H 0.000000 42 H 6.565888 0.000000 43 H 7.118350 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968743477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000005 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3212 1106. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000154 -0.000001060 2 9 0.000000189 0.000001447 -0.000000071 3 9 0.000000280 0.000001304 0.000001045 4 8 0.000000070 0.000001035 -0.000000734 5 1 0.000000158 0.000001266 -0.000000938 6 7 0.000000410 0.000002583 0.000000056 7 7 0.000000251 0.000001917 -0.000000546 8 7 0.000000247 0.000001626 -0.000000022 9 7 -0.000000094 -0.000000734 -0.000000049 10 7 -0.000000487 -0.000003718 0.000000596 11 6 0.000000337 0.000002500 -0.000000322 12 6 0.000000291 0.000001879 0.000000317 13 6 0.000000069 0.000000981 -0.000000001 14 6 0.000000141 0.000000510 -0.000000187 15 6 0.000000207 0.000000997 0.000000234 16 6 0.000000124 0.000001051 -0.000000069 17 6 0.000000239 0.000001333 0.000000212 18 6 0.000000225 0.000001114 0.000000879 19 6 0.000000246 0.000001385 0.000001088 20 6 0.000000176 0.000000965 0.000000799 21 6 -0.000000032 0.000000230 -0.000000063 22 6 -0.000000038 -0.000000199 -0.000000253 23 6 -0.000000181 -0.000000793 -0.000001012 24 6 -0.000000204 -0.000001052 -0.000000380 25 6 -0.000000271 -0.000001610 -0.000000174 26 6 -0.000000286 -0.000002008 -0.000000639 27 6 -0.000000391 -0.000002571 -0.000000350 28 6 -0.000000364 -0.000002777 0.000000135 29 6 -0.000000296 -0.000002256 0.000000600 30 6 -0.000000270 -0.000001823 0.000000384 31 6 -0.000000502 -0.000003174 0.000000643 32 1 0.000000376 0.000002839 -0.000000725 33 1 0.000000322 0.000001869 0.000000795 34 1 0.000000106 0.000001001 -0.000000579 35 1 0.000000252 0.000001132 0.000001038 36 1 0.000000048 0.000000031 0.000000460 37 1 -0.000000239 -0.000001035 -0.000001373 38 1 -0.000000333 -0.000001943 -0.000001055 39 1 -0.000000454 -0.000002877 -0.000000656 40 1 -0.000000299 -0.000002404 0.000001112 41 1 -0.000000172 -0.000001448 0.000000704 42 1 0.000000128 0.000000828 0.000000458 43 1 0.000000128 0.000000752 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000036 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 99 DE= -3.96D-11 DEPred=-4.18D-12 R= 9.47D+00 Trust test= 9.47D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00146 0.00241 0.00371 0.00813 Eigenvalues --- 0.01132 0.01505 0.01573 0.01657 0.01768 Eigenvalues --- 0.01816 0.01890 0.01998 0.02017 0.02082 Eigenvalues --- 0.02107 0.02147 0.02155 0.02171 0.02188 Eigenvalues --- 0.02206 0.02218 0.02225 0.02255 0.02381 Eigenvalues --- 0.02465 0.02521 0.02549 0.02570 0.02777 Eigenvalues --- 0.03285 0.03526 0.04312 0.05156 0.05728 Eigenvalues --- 0.05870 0.05978 0.06725 0.06753 0.07457 Eigenvalues --- 0.07884 0.08462 0.09128 0.09532 0.12188 Eigenvalues --- 0.12908 0.14098 0.15721 0.15919 0.15994 Eigenvalues --- 0.16001 0.16006 0.16015 0.16052 0.16195 Eigenvalues --- 0.16389 0.16988 0.18157 0.19490 0.21082 Eigenvalues --- 0.22009 0.22368 0.22853 0.22872 0.23755 Eigenvalues --- 0.23973 0.24246 0.24684 0.24782 0.24861 Eigenvalues --- 0.25122 0.26001 0.27474 0.27828 0.28509 Eigenvalues --- 0.29617 0.30047 0.30759 0.31751 0.32777 Eigenvalues --- 0.33312 0.34225 0.34354 0.34587 0.34971 Eigenvalues --- 0.35005 0.35240 0.35277 0.35367 0.35429 Eigenvalues --- 0.35473 0.35589 0.35649 0.35725 0.35925 Eigenvalues --- 0.36187 0.36362 0.37613 0.40161 0.42105 Eigenvalues --- 0.42553 0.44009 0.45800 0.45936 0.46587 Eigenvalues --- 0.46621 0.47817 0.48058 0.49725 0.49867 Eigenvalues --- 0.50802 0.51810 0.52033 0.52461 0.53393 Eigenvalues --- 0.54924 0.55345 0.56928 0.59030 0.61465 Eigenvalues --- 0.65033 0.67839 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.84444729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19672 0.80328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 0.00000 0.00000 -0.00002 -0.00002 -0.11294 D76 3.01543 -0.00000 0.00000 -0.00002 -0.00002 3.01542 D77 1.20663 0.00000 0.00000 -0.00002 -0.00001 1.20661 D78 -1.94820 0.00000 0.00000 -0.00002 -0.00001 -1.94822 D79 -2.73020 0.00000 0.00000 -0.00001 -0.00001 -2.73021 D80 0.39816 0.00000 0.00000 -0.00001 -0.00001 0.39814 D81 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05905 0.00000 0.00001 -0.00000 0.00001 -3.05904 D86 0.08386 0.00000 0.00001 -0.00000 0.00001 0.08386 D87 0.08880 0.00000 0.00001 -0.00000 0.00001 0.08880 D88 -3.05148 0.00000 0.00001 -0.00000 0.00001 -3.05148 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 0.00000 0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 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 0.000020 0.000004 NO Predicted change in Energy=-6.527777D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646297 5.301175 7.296620 2 9 0 -1.111846 7.921430 3.842663 3 9 0 3.888680 9.620260 3.883444 4 8 0 3.115062 5.624583 4.903697 5 1 0 3.257110 5.387646 3.965588 6 7 0 5.256370 7.457093 0.950238 7 7 0 4.349506 6.053180 2.457971 8 7 0 4.951256 7.088492 3.082112 9 7 0 2.054175 7.542691 8.479314 10 7 0 -0.390716 9.413249 15.446713 11 6 0 4.555732 6.320171 1.180942 12 6 0 5.483455 7.914706 2.169805 13 6 0 4.939468 7.173633 4.534509 14 6 0 3.539692 6.927060 5.063237 15 6 0 2.419464 8.005473 4.927334 16 6 0 1.063555 7.509386 4.595160 17 6 0 0.117151 8.360209 4.154947 18 6 0 0.345684 9.791531 4.256652 19 6 0 1.633330 10.180037 4.202775 20 6 0 2.658840 9.344522 4.365247 21 6 0 3.075365 7.577888 6.296564 22 6 0 2.296007 6.917901 7.364736 23 6 0 1.008608 5.522757 8.872120 24 6 0 1.323587 6.765071 9.351143 25 6 0 0.953258 7.318338 10.667593 26 6 0 0.296781 6.535714 11.627027 27 6 0 -0.052109 7.069634 12.857142 28 6 0 0.257863 8.404601 13.144293 29 6 0 0.916738 9.196118 12.197389 30 6 0 1.259956 8.651475 10.969004 31 6 0 -0.101432 8.963265 14.419647 32 1 0 4.187710 5.672906 0.398146 33 1 0 6.011201 8.818550 2.437670 34 1 0 0.834424 6.458586 4.722408 35 1 0 -0.485721 10.427511 4.555504 36 1 0 3.702605 8.371876 6.689585 37 1 0 0.444416 4.734139 9.347964 38 1 0 0.058240 5.498432 11.419078 39 1 0 -0.559654 6.460516 13.596448 40 1 0 1.154524 10.228818 12.426597 41 1 0 1.769709 9.255053 10.227693 42 1 0 5.325961 8.148602 4.820328 43 1 0 5.584698 6.391721 4.943952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138376 0.000000 3 F 5.944118 5.281377 0.000000 4 O 2.826295 4.926262 4.195811 0.000000 5 H 3.701077 5.052025 4.280263 0.977940 0.000000 6 N 7.612961 7.009701 3.892758 4.855217 4.167971 7 N 5.593333 5.935832 3.868901 2.772927 1.977162 8 N 5.646179 6.167125 2.860254 2.972005 2.558034 9 N 2.567007 5.627225 5.366910 4.194002 5.144415 10 N 9.353213 11.721755 12.331475 11.738810 12.701510 11 C 6.848699 6.462989 4.317298 4.051947 3.210961 12 C 6.916542 6.804153 2.896339 4.281135 3.816737 13 C 4.688319 6.136469 2.741172 2.421634 2.518680 14 C 3.349097 4.910741 2.960917 1.379206 1.911670 15 C 3.677571 3.695095 2.419884 2.480535 2.911980 16 C 3.537466 2.338462 3.597729 2.802920 3.116060 17 C 4.643930 1.341820 3.985708 4.126954 4.327971 18 C 5.576405 2.406877 3.566712 5.044956 5.287280 19 C 5.777139 3.573090 2.345619 4.841382 5.065563 20 C 5.095767 4.064032 1.349323 3.786293 4.021756 21 C 2.868061 4.865428 3.264339 2.399387 3.203693 22 C 1.743722 5.002553 4.686016 2.898316 3.849625 23 C 1.714043 5.961996 7.069033 4.493984 5.398896 24 C 2.543265 6.132850 6.680384 4.928475 5.885577 25 C 3.989074 7.155979 7.742107 6.384724 7.345215 26 C 4.700820 8.031237 9.076301 7.346839 8.293327 27 C 6.077124 9.116438 10.127328 8.681960 9.635339 28 C 6.764192 9.414345 10.021177 9.154207 10.116627 29 C 6.302411 8.691458 8.839345 8.413468 9.367196 30 C 4.985998 7.546069 7.619310 7.027904 7.980542 31 C 8.197742 10.676093 11.285575 10.585175 11.547823 32 H 7.361108 6.708640 5.274308 4.631728 3.697841 33 H 7.418471 7.315506 2.690372 4.966924 4.657322 34 H 2.936887 2.588790 4.475324 2.435105 2.754832 35 H 6.191812 2.679667 4.498744 6.012902 6.305317 36 H 3.745144 5.611310 3.076932 3.328997 4.065004 37 H 2.444189 6.548979 8.099266 5.260870 6.108052 38 H 4.422160 8.040030 9.404654 7.197935 8.111693 39 H 6.774816 9.878032 11.140651 9.474505 10.415000 40 H 7.130230 9.173026 8.990630 9.035304 9.972287 41 H 4.923370 7.130955 6.698724 6.582949 7.508873 42 H 5.270654 6.515581 2.260377 3.356441 3.554378 43 H 4.715436 6.956763 3.797975 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613907 6.142408 0.000000 10 N 15.680049 14.229097 13.668377 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190846 14.595472 13 C 3.609401 2.432177 1.454939 4.901286 12.349208 14 C 4.488282 2.864765 2.437915 3.775625 11.377426 15 C 4.915898 3.692461 3.264303 3.600578 10.978901 16 C 5.555888 4.181577 4.192933 4.008627 11.112867 17 C 6.123508 5.110278 5.112417 4.808383 11.352128 18 C 6.363711 5.765511 5.467839 5.080068 11.220644 19 C 5.578516 5.239552 4.671421 5.041972 11.450365 20 C 4.687413 4.162810 3.462843 4.531861 11.493625 21 C 5.775342 4.322380 3.753823 2.410076 9.955275 22 C 7.085214 5.388965 5.041857 1.300434 8.874886 23 C 9.194637 7.251500 7.177757 2.308169 7.766551 24 C 9.301660 7.561666 7.250195 1.377874 6.863502 25 C 10.628406 8.974019 8.577666 2.459861 5.388405 26 C 11.808484 10.036385 9.746040 3.743065 4.831445 27 C 13.042409 11.337996 10.981131 4.881147 3.508998 28 C 13.212790 11.681961 11.180679 5.072638 2.595990 29 C 12.180108 10.794361 10.188607 4.225124 3.509229 30 C 10.852352 9.419880 8.847129 2.838792 4.832691 31 C 14.573935 13.090498 12.553252 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168226 33 H 2.153087 3.226285 2.128824 7.333985 14.511149 34 H 5.897448 4.200932 4.476121 4.096025 11.191145 35 H 7.402225 6.849367 6.548332 5.492680 10.938747 36 H 6.015905 4.868407 4.027414 2.570603 9.722502 37 H 10.054412 8.028799 8.069418 3.351693 7.732157 38 H 11.851309 9.951088 9.796679 4.099386 5.634643 39 H 13.955140 12.179140 11.887631 5.847073 3.488646 40 H 12.498577 11.270199 10.563912 4.858569 3.489129 41 H 10.072767 8.790673 8.116376 2.463724 5.650720 42 H 3.932000 3.305297 2.070177 4.945694 12.132592 43 H 4.146392 2.796500 2.086430 5.127193 12.455649 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630263 4.123136 2.682664 1.560883 0.000000 16 C 5.026571 5.057880 3.890901 2.586398 1.481530 17 C 5.719043 5.739031 4.980639 3.820039 2.454193 18 C 6.263772 5.854408 5.294662 4.365485 2.817868 19 C 5.707055 4.907969 4.480966 3.867359 2.423164 20 C 4.783795 3.852634 3.153200 2.665936 1.471834 21 C 5.472014 4.789832 2.596756 1.469787 1.577284 22 C 6.610821 6.175820 3.881168 2.616053 2.671887 23 C 8.507183 8.406349 6.082098 4.783936 4.869879 24 C 8.797549 8.378411 6.036677 4.829441 4.723306 25 C 10.196602 9.648354 7.316114 6.184783 5.964267 26 C 11.282988 10.873926 8.500900 7.331642 7.179962 27 C 12.574878 12.065479 9.705301 8.582909 8.358608 28 C 12.881704 12.164958 9.877302 8.846299 8.505894 29 C 11.953053 11.092762 8.887775 7.932506 7.518612 30 C 10.587883 9.788088 7.558144 6.561165 6.185754 31 C 14.280702 13.503669 11.239636 10.244331 9.867942 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071817 4.445234 34 H 5.138995 5.499960 4.171089 2.766606 2.224232 35 H 7.326265 6.901942 6.326202 5.358628 3.800609 36 H 5.939904 4.879430 2.758617 2.181522 2.210482 37 H 9.280015 9.329196 7.023245 5.722633 5.843322 38 H 11.212588 10.991833 8.604067 7.386353 7.348698 39 H 13.428763 13.007767 10.623917 9.478291 9.295998 40 H 12.381862 11.370864 9.270653 8.414850 7.923527 41 H 9.910558 8.973182 6.840470 5.934981 5.484290 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734914 4.063572 3.637938 2.650373 22 C 3.088583 4.138890 4.660654 4.591151 3.875187 23 C 4.716153 5.576518 6.321744 6.624448 6.135231 24 C 4.820891 5.567801 6.005796 6.185759 5.770236 25 C 6.076438 6.648243 6.898260 7.102512 6.836227 26 C 7.140248 7.693701 8.057616 8.377766 8.136472 27 C 8.348559 8.799002 9.029695 9.349512 9.199818 28 C 8.633552 8.990558 8.995635 9.219264 9.149852 29 C 7.788486 8.125206 7.983479 8.086746 8.024924 30 C 6.478335 6.915361 6.869592 6.946781 6.785779 31 C 9.999575 10.284723 10.206489 10.434290 10.433380 32 H 5.545082 6.156671 6.827321 6.427620 5.617482 33 H 5.554087 6.156212 6.029385 4.912739 3.902631 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390901 4.382180 3.706153 2.727276 37 H 5.538455 6.342154 7.176937 7.585795 7.140503 38 H 7.184737 7.807742 8.355457 8.744905 8.444647 39 H 9.206418 9.654473 9.957263 10.338525 10.192707 40 H 8.290657 8.543304 8.221524 8.237893 8.248049 41 H 5.938976 6.356881 6.161898 6.097034 5.930163 42 H 4.315947 5.255398 5.274477 4.259533 2.958185 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297429 7.325431 9.051932 9.463201 10.891771 33 H 5.004942 6.456866 8.791492 8.601547 9.775739 34 H 2.958484 3.054357 4.257490 4.664590 6.008205 35 H 4.881902 5.286507 6.702447 6.299620 7.006800 36 H 1.085501 2.132695 4.487601 3.914772 4.949081 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477007 6.201728 7.348495 43 H 3.087605 4.117347 6.093127 6.141643 7.420844 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234557 13.615070 12.741053 11.366031 33 H 11.059396 12.181455 12.161581 11.015818 9.766571 34 H 6.925950 8.205683 8.662999 7.960918 6.633989 35 H 8.109552 8.965520 8.855077 7.866488 6.880020 36 H 6.272916 7.337062 7.316460 6.227066 4.935397 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615406 9.730272 9.748823 8.657920 7.388606 43 H 8.523280 9.739185 9.983609 9.070107 7.753136 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059110 5.528206 6.130945 0.000000 35 H 9.979630 7.856898 7.020255 4.186049 0.000000 36 H 8.635642 6.863088 4.858798 3.969500 5.130498 37 H 6.626117 9.746424 9.768505 4.951929 7.499821 38 H 4.586282 11.770468 11.275045 6.809534 8.467606 39 H 2.674206 14.048238 13.162629 8.982876 9.873256 40 H 2.674191 13.215151 11.196198 8.583220 8.042636 41 H 4.599868 10.737714 8.880611 6.245251 6.215734 42 H 11.057450 5.194265 2.568160 4.799963 6.248136 43 H 11.346088 4.809639 3.514663 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241158 0.000000 39 H 8.338160 4.694481 2.459337 0.000000 40 H 6.546317 6.338275 4.959182 4.301983 0.000000 41 H 4.127263 4.792598 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849621 10.700952 8.920959 43 H 3.241993 6.968888 8.559612 10.612421 9.504721 41 42 43 41 H 0.000000 42 H 6.565878 0.000000 43 H 7.118337 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277745 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3960199216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000024 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1166 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2260 208. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000028 -0.000000173 -0.000001023 2 9 0.000000226 0.000001466 -0.000000033 3 9 0.000000221 0.000001237 0.000000960 4 8 0.000000059 0.000000743 -0.000000835 5 1 0.000000093 0.000001262 -0.000000874 6 7 0.000000351 0.000002551 0.000000157 7 7 0.000000196 0.000001895 -0.000000507 8 7 0.000000199 0.000001557 -0.000000141 9 7 -0.000000174 -0.000000617 -0.000000046 10 7 -0.000000579 -0.000003659 0.000000648 11 6 0.000000285 0.000002446 -0.000000375 12 6 0.000000424 0.000002058 0.000000463 13 6 0.000000179 0.000000953 0.000000029 14 6 0.000000091 0.000000913 -0.000000266 15 6 0.000000181 0.000000813 0.000000196 16 6 0.000000136 0.000001062 -0.000000177 17 6 0.000000169 0.000001330 0.000000192 18 6 0.000000248 0.000001236 0.000000872 19 6 0.000000229 0.000001157 0.000001129 20 6 0.000000257 0.000001229 0.000000809 21 6 0.000000080 0.000000222 0.000000095 22 6 -0.000000034 -0.000000216 -0.000000286 23 6 -0.000000181 -0.000000873 -0.000000964 24 6 -0.000000161 -0.000001081 -0.000000474 25 6 -0.000000219 -0.000001622 -0.000000205 26 6 -0.000000366 -0.000002064 -0.000000536 27 6 -0.000000409 -0.000002510 -0.000000357 28 6 -0.000000410 -0.000002666 0.000000286 29 6 -0.000000342 -0.000002324 0.000000692 30 6 -0.000000203 -0.000001742 0.000000426 31 6 -0.000000340 -0.000003346 0.000000310 32 1 0.000000327 0.000002834 -0.000000711 33 1 0.000000357 0.000001861 0.000000792 34 1 0.000000112 0.000000994 -0.000000598 35 1 0.000000264 0.000001107 0.000001143 36 1 0.000000039 0.000000063 0.000000439 37 1 -0.000000244 -0.000001019 -0.000001384 38 1 -0.000000357 -0.000001933 -0.000001060 39 1 -0.000000477 -0.000002876 -0.000000705 40 1 -0.000000287 -0.000002416 0.000001077 41 1 -0.000000162 -0.000001454 0.000000713 42 1 0.000000174 0.000000825 0.000000441 43 1 0.000000075 0.000000778 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000068 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 100 Trust test= 0.00D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00159 0.00285 0.00510 0.00810 Eigenvalues --- 0.01205 0.01521 0.01580 0.01711 0.01770 Eigenvalues --- 0.01817 0.01896 0.01994 0.02020 0.02087 Eigenvalues --- 0.02113 0.02141 0.02153 0.02161 0.02185 Eigenvalues --- 0.02206 0.02213 0.02251 0.02252 0.02391 Eigenvalues --- 0.02485 0.02518 0.02573 0.02593 0.02830 Eigenvalues --- 0.03294 0.03517 0.04238 0.05208 0.05719 Eigenvalues --- 0.05888 0.05971 0.06684 0.06747 0.07463 Eigenvalues --- 0.08118 0.08470 0.09185 0.10299 0.12424 Eigenvalues --- 0.12937 0.14239 0.15716 0.15902 0.15994 Eigenvalues --- 0.16005 0.16006 0.16027 0.16052 0.16192 Eigenvalues --- 0.16439 0.17023 0.18183 0.19697 0.21060 Eigenvalues --- 0.21988 0.22357 0.22816 0.22890 0.23704 Eigenvalues --- 0.23970 0.24283 0.24710 0.24831 0.24911 Eigenvalues --- 0.25121 0.26004 0.27485 0.27874 0.28552 Eigenvalues --- 0.29615 0.30228 0.30771 0.31862 0.32701 Eigenvalues --- 0.33279 0.33900 0.34379 0.34601 0.34978 Eigenvalues --- 0.35005 0.35218 0.35276 0.35368 0.35429 Eigenvalues --- 0.35472 0.35591 0.35647 0.35724 0.35926 Eigenvalues --- 0.36194 0.36289 0.37416 0.40258 0.42124 Eigenvalues --- 0.42555 0.43199 0.45808 0.45891 0.46521 Eigenvalues --- 0.46623 0.47982 0.48070 0.49651 0.50074 Eigenvalues --- 0.50768 0.51661 0.52035 0.52376 0.53368 Eigenvalues --- 0.54877 0.55322 0.56911 0.59000 0.61445 Eigenvalues --- 0.65041 0.67685 1.30043 Eigenvalue 1 is 8.76D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50273 0.49863 0.48073 0.47664 0.06230 D83 D90 D4 D99 D76 1 0.06168 0.05823 -0.04967 -0.04855 -0.04728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.09847938D-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: 0.79219 0.20781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 -0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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2.15348 0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12905 A43 2.08492 -0.00000 -0.00000 0.00000 0.00000 2.08492 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 -0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 -0.00000 -0.00000 -0.00000 -0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94947 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.10004 0.00000 -0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 0.00000 0.00000 -0.00000 -0.00000 2.25099 A55 1.99651 0.00000 0.00000 -0.00000 0.00000 1.99651 A56 2.07840 -0.00000 -0.00000 -0.00000 -0.00000 2.07840 A57 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A76 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 -0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13155 -0.00000 -0.00000 -0.00000 -0.00000 3.13155 D5 -0.89801 -0.00000 -0.00000 -0.00001 -0.00001 -0.89803 D6 1.64447 0.00000 -0.00000 -0.00001 -0.00001 1.64445 D7 2.86402 -0.00000 -0.00000 -0.00001 -0.00001 2.86401 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 -0.00000 -0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 0.00000 -0.00000 0.00000 0.00000 -3.13132 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D14 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D18 -3.13700 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0.00000 -0.86417 D37 2.91917 0.00000 0.00000 0.00001 0.00001 2.91917 D38 1.61509 0.00000 -0.00000 0.00001 0.00001 1.61510 D39 -0.03995 0.00000 0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 -0.00000 -0.00000 0.00000 0.00000 -2.56014 D41 2.45098 -0.00000 0.00000 0.00000 0.00000 2.45098 D42 -0.06921 -0.00000 -0.00000 -0.00000 -0.00000 -0.06921 D43 0.07407 -0.00000 -0.00000 -0.00001 -0.00001 0.07406 D44 2.66943 0.00000 -0.00000 0.00000 0.00000 2.66943 D45 -2.39730 -0.00000 -0.00000 -0.00001 -0.00001 -2.39730 D46 0.19807 0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 -0.00000 -0.00000 -0.00000 -0.00001 -2.87018 D48 0.28649 -0.00000 -0.00000 -0.00000 -0.00000 0.28648 D49 -0.28117 -0.00000 -0.00000 -0.00000 -0.00000 -0.28117 D50 2.87550 0.00000 -0.00000 0.00000 0.00000 2.87550 D51 2.29928 -0.00000 -0.00000 -0.00000 -0.00000 2.29927 D52 -0.82724 -0.00000 -0.00000 -0.00000 -0.00000 -0.82724 D53 0.06232 0.00000 0.00000 0.00000 0.00000 0.06233 D54 3.06663 0.00000 0.00000 0.00000 0.00001 3.06664 D55 -2.48408 0.00000 0.00000 -0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22963 0.00000 0.00000 0.00000 0.00001 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 0.00000 -0.00000 0.00000 0.00000 2.74661 D74 -0.25212 0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00000 0.00003 0.00003 -0.11290 D76 3.01542 0.00000 0.00000 0.00003 0.00003 3.01545 D77 1.20661 0.00000 0.00000 0.00003 0.00003 1.20664 D78 -1.94822 0.00000 0.00000 0.00003 0.00003 -1.94819 D79 -2.73021 0.00000 0.00000 0.00003 0.00003 -2.73018 D80 0.39814 0.00000 0.00000 0.00003 0.00003 0.39817 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05904 -0.00000 -0.00000 0.00000 0.00000 -3.05904 D86 0.08386 -0.00000 -0.00000 0.00001 0.00000 0.08387 D87 0.08880 0.00000 -0.00000 0.00001 0.00000 0.08881 D88 -3.05148 0.00000 -0.00000 0.00001 0.00001 -3.05147 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13538 D90 0.01192 0.00000 0.00000 0.00000 0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.091832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646359 5.301144 7.296640 2 9 0 -1.111844 7.921456 3.842738 3 9 0 3.888694 9.620251 3.883448 4 8 0 3.115069 5.624572 4.903691 5 1 0 3.257093 5.387645 3.965575 6 7 0 5.256338 7.457108 0.950217 7 7 0 4.349456 6.053201 2.457946 8 7 0 4.951243 7.088489 3.082090 9 7 0 2.054198 7.542678 8.479315 10 7 0 -0.390808 9.413289 15.446659 11 6 0 4.555672 6.320202 1.180917 12 6 0 5.483452 7.914700 2.169787 13 6 0 4.939478 7.173614 4.534489 14 6 0 3.539708 6.927046 5.063234 15 6 0 2.419485 8.005466 4.927351 16 6 0 1.063567 7.509391 4.595195 17 6 0 0.117162 8.360223 4.155004 18 6 0 0.345706 9.791543 4.256718 19 6 0 1.633353 10.180042 4.202822 20 6 0 2.658860 9.344518 4.365270 21 6 0 3.075400 7.577869 6.296571 22 6 0 2.296046 6.917881 7.364745 23 6 0 1.008660 5.522731 8.872135 24 6 0 1.323616 6.765056 9.351147 25 6 0 0.953265 7.318333 10.667587 26 6 0 0.296795 6.535709 11.627026 27 6 0 -0.052119 7.069640 12.857130 28 6 0 0.257822 8.404618 13.144264 29 6 0 0.916690 9.196135 12.197355 30 6 0 1.259934 8.651480 10.968982 31 6 0 -0.101501 8.963295 14.419604 32 1 0 4.187621 5.672957 0.398118 33 1 0 6.011227 8.818526 2.437655 34 1 0 0.834431 6.458591 4.722439 35 1 0 -0.485690 10.427525 4.555589 36 1 0 3.702648 8.371851 6.689589 37 1 0 0.444476 4.734110 9.347983 38 1 0 0.058277 5.498419 11.419090 39 1 0 -0.559659 6.460523 13.596439 40 1 0 1.154452 10.228843 12.426550 41 1 0 1.769681 9.255058 10.227667 42 1 0 5.325982 8.148577 4.820312 43 1 0 5.584707 6.391693 4.943915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138400 0.000000 3 F 5.944125 5.281376 0.000000 4 O 2.826291 4.926265 4.195812 0.000000 5 H 3.701073 5.052020 4.280259 0.977940 0.000000 6 N 7.612963 7.009710 3.892747 4.855222 4.167978 7 N 5.593325 5.935809 3.868877 2.772924 1.977162 8 N 5.646175 6.167126 2.860245 2.972006 2.558038 9 N 2.567007 5.627179 5.366906 4.194004 5.144412 10 N 9.353213 11.721623 12.331456 11.738813 12.701507 11 C 6.848696 6.462974 4.317274 4.051948 3.210964 12 C 6.916544 6.804171 2.896342 4.281140 3.816745 13 C 4.688310 6.136471 2.741173 2.421634 2.518684 14 C 3.349094 4.910742 2.960918 1.379207 1.911670 15 C 3.677582 3.695094 2.419884 2.480535 2.911974 16 C 3.537486 2.338462 3.597729 2.802922 3.116052 17 C 4.643952 1.341820 3.985708 4.126956 4.327965 18 C 5.576424 2.406877 3.566712 5.044957 5.287274 19 C 5.777155 3.573090 2.345619 4.841384 5.065559 20 C 5.095779 4.064032 1.349322 3.786294 4.021751 21 C 2.868060 4.865424 3.264342 2.399387 3.203691 22 C 1.743723 5.002540 4.686017 2.898316 3.849622 23 C 1.714043 5.961983 7.069035 4.493982 5.398891 24 C 2.543265 6.132805 6.680381 4.928475 5.885574 25 C 3.989074 7.155906 7.742100 6.384725 7.345212 26 C 4.700821 8.031170 9.076295 7.346841 8.293326 27 C 6.077125 9.116351 10.127318 8.681963 9.635338 28 C 6.764192 9.414234 10.021163 9.154210 10.116624 29 C 6.302410 8.691340 8.839329 8.413469 9.367192 30 C 4.985997 7.545967 7.619297 7.027905 7.980537 31 C 8.197742 10.675969 11.285559 10.585178 11.547820 32 H 7.361104 6.708612 5.274278 4.631727 3.697842 33 H 7.418475 7.315540 2.690395 4.966931 4.657331 34 H 2.936907 2.588790 4.475323 2.435107 2.754825 35 H 6.191831 2.679666 4.498744 6.012903 6.305311 36 H 3.745140 5.611305 3.076937 3.328998 4.065004 37 H 2.444189 6.548972 8.099269 5.260867 6.108047 38 H 4.422162 8.039987 9.404652 7.197938 8.111694 39 H 6.774817 9.877951 11.140643 9.474509 10.414999 40 H 7.130229 9.172893 8.990609 9.035305 9.972281 41 H 4.923369 7.130848 6.698708 6.582949 7.508866 42 H 5.270645 6.515584 2.260384 3.356441 3.554381 43 H 4.715421 6.956764 3.797978 2.586350 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613898 6.142410 0.000000 10 N 15.680043 14.229089 13.668386 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811430 15.412536 12 C 1.322241 2.198673 1.340958 7.190851 14.595480 13 C 3.609401 2.432177 1.454939 4.901296 12.349233 14 C 4.488284 2.864756 2.437914 3.775626 11.377429 15 C 4.915896 3.692438 3.264297 3.600563 10.978868 16 C 5.555891 4.181553 4.192930 4.008597 11.112800 17 C 6.123513 5.110252 5.112416 4.808342 11.352024 18 C 6.363713 5.765484 5.467835 5.080026 11.220531 19 C 5.578514 5.239525 4.671416 5.041943 11.450285 20 C 4.687408 4.162784 3.462836 4.531844 11.493581 21 C 5.775342 4.322369 3.753820 2.410076 9.955274 22 C 7.085214 5.388956 5.041856 1.300434 8.874885 23 C 9.194638 7.251492 7.177755 2.308169 7.766552 24 C 9.301659 7.561658 7.250197 1.377874 6.863502 25 C 10.628404 8.974011 8.577669 2.459861 5.388405 26 C 11.808484 10.036380 9.746045 3.743065 4.831445 27 C 13.042408 11.337991 10.981138 4.881147 3.508998 28 C 13.212786 11.681953 11.180686 5.072638 2.595990 29 C 12.180101 10.794351 10.188613 4.225123 3.509228 30 C 10.852346 9.419870 8.847133 2.838792 4.832690 31 C 14.573930 13.090491 12.553260 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564642 16.168200 33 H 2.153088 3.226285 2.128823 7.333997 14.511167 34 H 5.897453 4.200913 4.476120 4.095998 11.191084 35 H 7.402227 6.849340 6.548328 5.492631 10.938605 36 H 6.015904 4.868399 4.027413 2.570610 9.722513 37 H 10.054413 8.028791 8.069416 3.351693 7.732158 38 H 11.851312 9.951086 9.796683 4.099386 5.634643 39 H 13.955140 12.179137 11.887637 5.847073 3.488647 40 H 12.498568 11.270187 10.563919 4.858568 3.489128 41 H 10.072759 8.790660 8.116380 2.463723 5.650719 42 H 3.931999 3.305296 2.070177 4.945704 12.132619 43 H 4.146390 2.796509 2.086430 5.127214 12.455700 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058673 3.622932 1.516484 0.000000 15 C 4.630246 4.123142 2.682663 1.560882 0.000000 16 C 5.026555 5.057891 3.890901 2.586398 1.481530 17 C 5.719026 5.739047 4.980641 3.820039 2.454193 18 C 6.263750 5.854422 5.294662 4.365485 2.817868 19 C 5.707032 4.907980 4.480967 3.867360 2.423164 20 C 4.783773 3.852641 3.153200 2.665936 1.471834 21 C 5.472006 4.789835 2.596756 1.469787 1.577284 22 C 6.610814 6.175824 3.881170 2.616053 2.671885 23 C 8.507178 8.406352 6.082098 4.783934 4.869878 24 C 8.797541 8.378416 6.036685 4.829441 4.723295 25 C 10.196593 9.648360 7.316127 6.184785 5.964248 26 C 11.282982 10.873933 8.500912 7.331644 7.179947 27 C 12.574869 12.065487 9.705318 8.582911 8.358587 28 C 12.881691 12.164965 9.877322 8.846301 8.505866 29 C 11.953037 11.092769 8.887796 7.932507 7.518580 30 C 10.587869 9.788094 7.558163 6.561166 6.185725 31 C 14.280688 13.503677 11.239659 10.244334 9.867911 32 H 1.080353 3.137420 4.463947 4.873996 5.392667 33 H 3.152722 1.080371 2.872471 4.071826 4.445252 34 H 5.138984 5.499971 4.171089 2.766606 2.224232 35 H 7.326244 6.901957 6.326201 5.358627 3.800607 36 H 5.939898 4.879433 2.758619 2.181523 2.210482 37 H 9.280010 9.329198 7.023244 5.722631 5.843323 38 H 11.212585 10.991840 8.604076 7.386355 7.348691 39 H 13.428756 13.007775 10.623933 9.478294 9.295980 40 H 12.381843 11.370871 9.270678 8.414852 7.923490 41 H 9.910540 8.973187 6.840489 5.934981 5.484257 42 H 4.145061 2.665480 1.087030 2.177596 2.911987 43 H 3.901817 3.166321 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637937 2.650373 22 C 3.088575 4.138880 4.660643 4.591145 3.875184 23 C 4.716147 5.576509 6.321735 6.624444 6.135230 24 C 4.820865 5.567764 6.005759 6.185735 5.770223 25 C 6.076398 6.648183 6.898199 7.102470 6.836204 26 C 7.140214 7.693649 8.057562 8.377730 8.136453 27 C 8.348515 8.798935 9.029624 9.349463 9.199791 28 C 8.633495 8.990470 8.995541 9.219197 9.149816 29 C 7.788423 8.125110 7.983374 8.086671 8.024883 30 C 6.478279 6.915277 6.869501 6.946716 6.785743 31 C 9.999513 10.284626 10.206383 10.434215 10.433340 32 H 5.545056 6.156641 6.827287 6.427586 5.617451 33 H 5.554110 6.156243 6.029417 4.912771 3.902656 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304130 2.190351 1.088585 2.162414 3.331264 36 H 3.477797 4.390896 4.382174 3.706149 2.727276 37 H 5.538453 6.342150 7.176933 7.585795 7.140504 38 H 7.184717 7.807710 8.355424 8.744883 8.444637 39 H 9.206378 9.654411 9.957198 10.338480 10.192683 40 H 8.290586 8.543195 8.221403 8.237805 8.248001 41 H 5.938914 6.356790 6.161798 6.096961 5.930122 42 H 4.315949 5.255401 5.274479 4.259536 2.958188 43 H 4.670285 5.864431 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100860 4.723357 3.020315 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765187 2.422327 30 C 5.126401 4.131515 3.774782 2.485969 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297418 7.325420 9.051923 9.463188 10.891754 33 H 5.004951 6.456875 8.791499 8.601558 9.775752 34 H 2.958482 3.054349 4.257483 4.664564 6.008166 35 H 4.881896 5.286493 6.702436 6.299575 7.006724 36 H 1.085501 2.132696 4.487601 3.914776 4.949088 37 H 4.931515 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718602 2.735295 2.162833 39 H 8.231051 6.870098 5.065386 4.654243 3.406311 40 H 6.949414 6.155288 5.899374 4.635142 3.406684 41 H 4.468935 3.733066 4.043128 2.677195 2.147317 42 H 2.751394 4.143581 6.477006 6.201736 7.348509 43 H 3.087607 4.117352 6.093129 6.141660 7.420872 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915169 13.234541 13.615048 12.741027 11.366007 33 H 11.059409 12.181470 12.161597 11.015835 9.766587 34 H 6.925917 8.205641 8.662946 7.960860 6.633937 35 H 8.109484 8.965431 8.854959 7.866357 6.879909 36 H 6.272921 7.337069 7.316469 6.227077 4.935407 37 H 2.908884 4.244457 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615418 9.730288 9.748845 8.657944 7.388626 43 H 8.523306 9.739219 9.983652 9.070153 7.753176 31 32 33 34 35 31 C 0.000000 32 H 15.027474 0.000000 33 H 13.451896 4.168915 0.000000 34 H 10.059052 5.528187 6.130965 0.000000 35 H 9.979497 7.856864 7.020288 4.186048 0.000000 36 H 8.635652 6.863078 4.858806 3.969498 5.130489 37 H 6.626117 9.746418 9.768511 4.951925 7.499815 38 H 4.586282 11.770461 11.275056 6.809514 8.467563 39 H 2.674206 14.048224 13.162643 8.982838 9.873173 40 H 2.674191 13.215120 11.196217 8.583155 8.042485 41 H 4.599868 10.737687 8.880628 6.245195 6.215612 42 H 11.057475 5.194263 2.568160 4.799965 6.248137 43 H 11.346136 4.809647 3.514651 4.755907 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626177 2.241160 0.000000 39 H 8.338166 4.694482 2.459337 0.000000 40 H 6.546330 6.338275 4.959182 4.301983 0.000000 41 H 4.127276 4.792597 4.296595 4.958214 2.482308 42 H 2.485812 7.482479 8.849628 10.700968 8.920988 43 H 3.241999 6.968887 8.559630 10.612453 9.504773 41 42 43 41 H 0.000000 42 H 6.565902 0.000000 43 H 7.118380 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277765 0.0637781 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3978327458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000042 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3100 507. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000047 -0.000000050 -0.000001049 2 9 0.000000096 0.000001428 -0.000000128 3 9 0.000000265 0.000001238 0.000001051 4 8 -0.000000063 0.000000924 -0.000000617 5 1 0.000000171 0.000001274 -0.000001065 6 7 0.000000303 0.000002375 0.000000229 7 7 0.000000300 0.000001922 -0.000000605 8 7 0.000000392 0.000001628 0.000000040 9 7 -0.000000102 -0.000000763 -0.000000085 10 7 -0.000000463 -0.000003779 0.000000631 11 6 0.000000367 0.000002475 -0.000000640 12 6 0.000000218 0.000002093 0.000000386 13 6 0.000000044 0.000000959 0.000000016 14 6 0.000000246 0.000000975 -0.000000225 15 6 -0.000000010 0.000000620 0.000000289 16 6 0.000000160 0.000001003 -0.000000078 17 6 0.000000372 0.000001326 0.000000285 18 6 0.000000129 0.000001255 0.000000802 19 6 0.000000204 0.000001036 0.000001163 20 6 0.000000444 0.000001300 0.000000765 21 6 -0.000000017 0.000000231 0.000000095 22 6 -0.000000108 -0.000000170 -0.000000381 23 6 -0.000000302 -0.000000791 -0.000000927 24 6 -0.000000163 -0.000001089 -0.000000379 25 6 -0.000000292 -0.000001666 -0.000000184 26 6 -0.000000356 -0.000002001 -0.000000505 27 6 -0.000000379 -0.000002629 -0.000000482 28 6 -0.000000392 -0.000002705 0.000000260 29 6 -0.000000268 -0.000002355 0.000000600 30 6 -0.000000268 -0.000001648 0.000000429 31 6 -0.000000451 -0.000003122 0.000000466 32 1 0.000000411 0.000002799 -0.000000726 33 1 0.000000333 0.000001843 0.000000751 34 1 0.000000128 0.000001037 -0.000000570 35 1 0.000000248 0.000001168 0.000001074 36 1 0.000000098 0.000000001 0.000000399 37 1 -0.000000257 -0.000001045 -0.000001347 38 1 -0.000000366 -0.000001964 -0.000001090 39 1 -0.000000482 -0.000002897 -0.000000675 40 1 -0.000000240 -0.000002395 0.000001112 41 1 -0.000000150 -0.000001470 0.000000747 42 1 0.000000149 0.000000850 0.000000455 43 1 0.000000096 0.000000777 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003779 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000068 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 101 DE= 7.14D-11 DEPred=-3.09D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00009 0.00157 0.00313 0.00352 0.00814 Eigenvalues --- 0.01156 0.01480 0.01575 0.01680 0.01785 Eigenvalues --- 0.01816 0.01889 0.02001 0.02026 0.02085 Eigenvalues --- 0.02111 0.02148 0.02159 0.02185 0.02188 Eigenvalues --- 0.02206 0.02213 0.02241 0.02252 0.02387 Eigenvalues --- 0.02452 0.02519 0.02566 0.02587 0.02781 Eigenvalues --- 0.03279 0.03528 0.04322 0.05245 0.05743 Eigenvalues --- 0.05860 0.05931 0.06725 0.06792 0.07463 Eigenvalues --- 0.08192 0.08504 0.09181 0.09718 0.12231 Eigenvalues --- 0.12974 0.14567 0.15718 0.15891 0.15997 Eigenvalues --- 0.16006 0.16008 0.16037 0.16066 0.16183 Eigenvalues --- 0.16462 0.16951 0.18178 0.19884 0.21143 Eigenvalues --- 0.21920 0.22236 0.22830 0.22871 0.23678 Eigenvalues --- 0.23971 0.24241 0.24707 0.24797 0.24967 Eigenvalues --- 0.25142 0.26032 0.27376 0.27845 0.28589 Eigenvalues --- 0.29766 0.30130 0.30760 0.31667 0.32896 Eigenvalues --- 0.33338 0.34313 0.34381 0.34708 0.34984 Eigenvalues --- 0.35005 0.35234 0.35282 0.35369 0.35426 Eigenvalues --- 0.35470 0.35588 0.35654 0.35730 0.35933 Eigenvalues --- 0.36207 0.36460 0.37560 0.40296 0.42157 Eigenvalues --- 0.42561 0.43734 0.45820 0.46003 0.46625 Eigenvalues --- 0.46733 0.47749 0.48013 0.49635 0.50498 Eigenvalues --- 0.51116 0.51796 0.52151 0.52455 0.53608 Eigenvalues --- 0.55158 0.55442 0.57003 0.59073 0.61576 Eigenvalues --- 0.65083 0.67883 1.30285 Eigenvalue 1 is 8.57D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50199 0.49708 0.48082 0.47591 0.06256 D83 D90 D76 D78 D80 1 0.06140 0.05767 -0.05659 -0.05520 -0.05198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.08427424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014321 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 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00000 -0.00000 2.03198 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 -0.00000 0.00000 0.00000 0.00000 2.01747 A38 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 -0.00000 0.00000 0.00000 0.00000 2.18092 A40 2.15348 0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12904 A43 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A44 2.18385 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13767 D3 -0.00908 -0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13155 0.00000 0.00000 0.00003 0.00003 3.13157 D5 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0.00000 -0.00001 -0.00001 2.30579 D24 0.15254 -0.00000 0.00000 -0.00000 -0.00000 0.15253 D25 -1.92443 -0.00000 0.00000 -0.00000 -0.00000 -1.92444 D26 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D27 -3.13535 0.00000 0.00000 -0.00001 -0.00001 -3.13536 D28 -0.00174 -0.00000 0.00000 0.00001 0.00001 -0.00174 D29 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13782 D30 1.20776 -0.00000 0.00000 -0.00001 -0.00001 1.20775 D31 -1.29209 -0.00000 0.00000 -0.00001 -0.00001 -1.29209 D32 -2.59616 -0.00000 0.00000 -0.00000 -0.00000 -2.59616 D33 -2.96645 -0.00000 0.00000 -0.00001 -0.00001 -2.96645 D34 0.81690 -0.00000 0.00000 -0.00001 -0.00001 0.81689 D35 -0.48718 -0.00000 0.00000 -0.00000 -0.00000 -0.48718 D36 -0.86417 -0.00000 0.00000 -0.00001 -0.00001 -0.86418 D37 2.91917 -0.00000 0.00000 -0.00001 -0.00001 2.91917 D38 1.61510 -0.00000 0.00000 -0.00000 -0.00000 1.61510 D39 -0.03995 0.00000 0.00000 0.00000 0.00000 -0.03994 D40 -2.56014 -0.00000 0.00000 0.00000 0.00000 -2.56014 D41 2.45098 0.00000 0.00000 0.00000 0.00000 2.45098 D42 -0.06921 0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 0.00000 0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 -0.00001 -0.00001 0.19807 D47 -2.87018 0.00000 0.00000 0.00000 0.00000 -2.87018 D48 0.28648 0.00000 0.00000 -0.00000 -0.00000 0.28648 D49 -0.28117 0.00000 0.00000 0.00000 0.00000 -0.28117 D50 2.87550 -0.00000 0.00000 -0.00000 -0.00000 2.87550 D51 2.29927 0.00000 0.00000 0.00000 0.00000 2.29928 D52 -0.82724 -0.00000 0.00000 0.00000 0.00000 -0.82724 D53 0.06233 0.00000 0.00000 -0.00000 -0.00000 0.06233 D54 3.06664 -0.00000 0.00000 -0.00000 -0.00000 3.06664 D55 -2.48407 -0.00000 0.00000 -0.00000 -0.00000 -2.48408 D56 0.52024 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 -0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11290 -0.00000 0.00000 -0.00002 -0.00002 -0.11292 D76 3.01545 -0.00000 0.00000 -0.00001 -0.00001 3.01544 D77 1.20664 -0.00000 0.00000 -0.00001 -0.00001 1.20663 D78 -1.94819 -0.00000 0.00000 -0.00001 -0.00001 -1.94820 D79 -2.73018 -0.00000 0.00000 -0.00001 -0.00001 -2.73019 D80 0.39817 -0.00000 0.00000 -0.00001 -0.00001 0.39817 D81 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00818 D82 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00003 -0.00003 -3.13237 D84 0.00325 0.00000 0.00000 -0.00002 -0.00002 0.00323 D85 -3.05904 0.00000 0.00000 -0.00023 -0.00023 -3.05927 D86 0.08387 -0.00000 0.00000 -0.00023 -0.00023 0.08364 D87 0.08881 -0.00000 0.00000 -0.00024 -0.00024 0.08856 D88 -3.05147 -0.00000 0.00000 -0.00025 -0.00025 -3.05171 D89 -3.13538 -0.00000 0.00000 -0.00001 -0.00001 -3.13540 D90 0.01192 -0.00000 0.00000 -0.00003 -0.00003 0.01189 D91 0.00490 -0.00000 0.00000 -0.00001 -0.00001 0.00488 D92 -3.13098 0.00000 0.00000 -0.00003 -0.00003 -3.13101 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13651 D94 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D95 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13890 -0.00000 0.00000 0.00001 0.00001 3.13891 D97 -0.00250 -0.00000 0.00000 0.00001 0.00001 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00002 0.00002 3.13349 D100 -0.00539 -0.00000 0.00000 0.00001 0.00001 -0.00537 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00001 0.00001 3.13784 D104 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000821 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-3.516810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646399 5.301143 7.296653 2 9 0 -1.111870 7.921323 3.842722 3 9 0 3.888615 9.620276 3.883418 4 8 0 3.115114 5.624584 4.903707 5 1 0 3.257160 5.387646 3.965597 6 7 0 5.256346 7.457123 0.950217 7 7 0 4.349518 6.053203 2.457967 8 7 0 4.951249 7.088534 3.082095 9 7 0 2.054188 7.542694 8.479313 10 7 0 -0.390743 9.413284 15.446687 11 6 0 4.555731 6.320188 1.180935 12 6 0 5.483427 7.914751 2.169779 13 6 0 4.939474 7.173682 4.534493 14 6 0 3.539711 6.927072 5.063236 15 6 0 2.419455 8.005458 4.927339 16 6 0 1.063554 7.509335 4.595187 17 6 0 0.117122 8.360132 4.154984 18 6 0 0.345621 9.791461 4.256679 19 6 0 1.633256 10.180000 4.202779 20 6 0 2.658788 9.344510 4.365240 21 6 0 3.075380 7.577897 6.296564 22 6 0 2.296047 6.917896 7.364746 23 6 0 1.008697 5.522726 8.872146 24 6 0 1.323621 6.765062 9.351150 25 6 0 0.953268 7.318339 10.667590 26 6 0 0.296569 6.535792 11.626935 27 6 0 -0.052329 7.069720 12.857044 28 6 0 0.257852 8.404621 13.144279 29 6 0 0.916941 9.196064 12.197462 30 6 0 1.260167 8.651412 10.969082 31 6 0 -0.101452 8.963293 14.419626 32 1 0 4.187719 5.672909 0.398146 33 1 0 6.011154 8.818608 2.437634 34 1 0 0.834451 6.458530 4.722444 35 1 0 -0.485796 10.427420 4.555540 36 1 0 3.702604 8.371901 6.689576 37 1 0 0.444553 4.734083 9.348007 38 1 0 0.057843 5.498567 11.418917 39 1 0 -0.560047 6.460661 13.596280 40 1 0 1.154885 10.228713 12.426732 41 1 0 1.770083 9.254934 10.227838 42 1 0 5.325942 8.148663 4.820303 43 1 0 5.584732 6.391791 4.943932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944124 5.281377 0.000000 4 O 2.826292 4.926265 4.195814 0.000000 5 H 3.701076 5.052032 4.280263 0.977940 0.000000 6 N 7.612963 7.009724 3.892761 4.855219 4.167973 7 N 5.593329 5.935838 3.868896 2.772925 1.977160 8 N 5.646175 6.167130 2.860250 2.972004 2.558033 9 N 2.567007 5.627188 5.366910 4.194004 5.144415 10 N 9.353219 11.721688 12.331462 11.738812 12.701511 11 C 6.848698 6.463006 4.317296 4.051947 3.210960 12 C 6.916543 6.804169 2.896343 4.281137 3.816738 13 C 4.688313 6.136471 2.741173 2.421635 2.518680 14 C 3.349093 4.910742 2.960921 1.379205 1.911670 15 C 3.677578 3.695095 2.419884 2.480536 2.911981 16 C 3.537476 2.338462 3.597730 2.802922 3.116064 17 C 4.643940 1.341820 3.985708 4.126956 4.327977 18 C 5.576416 2.406877 3.566711 5.044957 5.287284 19 C 5.777150 3.573091 2.345618 4.841386 5.065568 20 C 5.095775 4.064031 1.349323 3.786295 4.021758 21 C 2.868061 4.865423 3.264344 2.399387 3.203693 22 C 1.743723 5.002541 4.686019 2.898317 3.849625 23 C 1.714043 5.961977 7.069035 4.493983 5.398894 24 C 2.543266 6.132808 6.680385 4.928477 5.885578 25 C 3.989076 7.155920 7.742104 6.384727 7.345216 26 C 4.700824 8.031025 9.076282 7.346856 8.293337 27 C 6.077129 9.116241 10.127307 8.681975 9.635347 28 C 6.764197 9.414280 10.021168 9.154211 10.116629 29 C 6.302416 8.691531 8.839351 8.413459 9.367191 30 C 4.986002 7.546164 7.619322 7.027894 7.980536 31 C 8.197748 10.676026 11.285564 10.585178 11.547824 32 H 7.361108 6.708659 5.274305 4.631727 3.697840 33 H 7.418471 7.315522 2.690378 4.966926 4.657323 34 H 2.936895 2.588791 4.475324 2.435107 2.754837 35 H 6.191823 2.679665 4.498744 6.012903 6.305321 36 H 3.745140 5.611306 3.076941 3.328997 4.065004 37 H 2.444186 6.548977 8.099270 5.260864 6.108047 38 H 4.422165 8.039695 9.404629 7.197968 8.111714 39 H 6.774820 9.877749 11.140622 9.474527 10.415012 40 H 7.130234 9.173192 8.990645 9.035287 9.972276 41 H 4.923373 7.131190 6.698755 6.582926 7.508860 42 H 5.270646 6.515578 2.260378 3.356440 3.554377 43 H 4.715429 6.956767 3.797977 2.586356 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182201 6.613904 6.142408 0.000000 10 N 15.680045 14.229092 13.668375 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412545 12 C 1.322241 2.198673 1.340958 7.190850 14.595471 13 C 3.609401 2.432176 1.454939 4.901291 12.349211 14 C 4.488286 2.864762 2.437915 3.775626 11.377424 15 C 4.915904 3.692457 3.264300 3.600568 10.978883 16 C 5.555901 4.181578 4.192934 4.008603 11.112833 17 C 6.123527 5.110280 5.112420 4.808352 11.352075 18 C 6.363728 5.765511 5.467839 5.080038 11.220586 19 C 5.578530 5.239551 4.671421 5.041955 11.450323 20 C 4.687421 4.162806 3.462840 4.531852 11.493600 21 C 5.775346 4.322377 3.753820 2.410076 9.955271 22 C 7.085218 5.388962 5.041856 1.300433 8.874885 23 C 9.194638 7.251495 7.177755 2.308168 7.766560 24 C 9.301664 7.561664 7.250197 1.377874 6.863505 25 C 10.628409 8.974017 8.577668 2.459861 5.388407 26 C 11.808495 10.036397 9.746069 3.743074 4.831445 27 C 13.042417 11.338005 10.981155 4.881152 3.508998 28 C 13.212790 11.681958 11.180679 5.072637 2.595990 29 C 12.180101 10.794346 10.188583 4.225115 3.509229 30 C 10.852346 9.419865 8.847103 2.838781 4.832691 31 C 14.573933 13.090495 12.553251 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168219 33 H 2.153088 3.226285 2.128823 7.333991 14.511147 34 H 5.897460 4.200933 4.476123 4.096001 11.191115 35 H 7.402243 6.849368 6.548332 5.492646 10.938675 36 H 6.015910 4.868405 4.027414 2.570607 9.722498 37 H 10.054410 8.028791 8.069411 3.351693 7.732175 38 H 11.851331 9.951116 9.796735 4.099405 5.634641 39 H 13.955152 12.179157 11.887669 5.847082 3.488647 40 H 12.498563 11.270175 10.563869 4.858556 3.489129 41 H 10.072755 8.790646 8.116325 2.463701 5.650720 42 H 3.932002 3.305297 2.070177 4.945698 12.132592 43 H 4.146388 2.796501 2.086430 5.127206 12.455665 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622932 1.516484 0.000000 15 C 4.630265 4.123141 2.682662 1.560884 0.000000 16 C 5.026579 5.057890 3.890901 2.586398 1.481530 17 C 5.719056 5.739045 4.980640 3.820040 2.454193 18 C 6.263782 5.854421 5.294661 4.365486 2.817868 19 C 5.707062 4.907980 4.480967 3.867363 2.423165 20 C 4.783797 3.852641 3.153200 2.665939 1.471834 21 C 5.472013 4.789835 2.596754 1.469787 1.577283 22 C 6.610820 6.175823 3.881168 2.616053 2.671886 23 C 8.507181 8.406350 6.082097 4.783933 4.869877 24 C 8.797549 8.378416 6.036684 4.829442 4.723298 25 C 10.196601 9.648360 7.316123 6.184784 5.964253 26 C 11.282990 10.873952 8.500954 7.331658 7.179913 27 C 12.574877 12.065501 9.705347 8.582922 8.358561 28 C 12.881701 12.164960 9.877308 8.846298 8.505878 29 C 11.953046 11.092745 8.887739 7.932491 7.518629 30 C 10.587879 9.788071 7.558103 6.561150 6.185779 31 C 14.280697 13.503669 11.239640 10.244330 9.867925 32 H 1.080353 3.137419 4.463947 4.874003 5.392692 33 H 3.152721 1.080371 2.872472 4.071821 4.445238 34 H 5.139003 5.499969 4.171089 2.766605 2.224232 35 H 7.326275 6.901955 6.326201 5.358628 3.800608 36 H 5.939906 4.879435 2.758616 2.181524 2.210482 37 H 9.280010 9.329194 7.023238 5.722627 5.843324 38 H 11.212597 10.991882 8.604164 7.386387 7.348626 39 H 13.428764 13.007801 10.623988 9.478312 9.295933 40 H 12.381853 11.370831 9.270586 8.414826 7.923566 41 H 9.910551 8.973145 6.840382 5.934950 5.484356 42 H 4.145063 2.665482 1.087030 2.177595 2.911980 43 H 3.901810 3.166322 1.093322 2.117279 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453016 0.000000 19 C 2.758803 2.369149 1.346058 0.000000 20 C 2.442440 2.733730 2.358451 1.332724 0.000000 21 C 2.635683 3.734909 4.063567 3.637938 2.650374 22 C 3.088575 4.138881 4.660646 4.591149 3.875187 23 C 4.716143 5.576504 6.321733 6.624444 6.135229 24 C 4.820867 5.567767 6.005765 6.185741 5.770227 25 C 6.076407 6.648196 6.898213 7.102483 6.836211 26 C 7.140135 7.693534 8.057448 8.377653 8.136411 27 C 8.348457 8.798848 9.029536 9.349403 9.199759 28 C 8.633519 8.990506 8.995580 9.219225 9.149831 29 C 7.788525 8.125265 7.983542 8.086791 8.024946 30 C 6.478390 6.915441 6.869677 6.946843 6.785813 31 C 9.999542 10.284671 10.206431 10.434249 10.433357 32 H 5.545090 6.156684 6.827331 6.427626 5.617483 33 H 5.554096 6.156225 6.029397 4.912750 3.902639 34 H 1.082993 2.110134 3.400635 3.841547 3.432882 35 H 3.304130 2.190350 1.088585 2.162415 3.331264 36 H 3.477797 4.390898 4.382177 3.706154 2.727280 37 H 5.538455 6.342155 7.176940 7.585802 7.140507 38 H 7.184562 7.807483 8.355202 8.744735 8.444558 39 H 9.206273 9.654253 9.957038 10.338371 10.192624 40 H 8.290745 8.543440 8.221671 8.237998 8.248103 41 H 5.939112 6.357083 6.162118 6.097196 5.930251 42 H 4.315943 5.255395 5.274471 4.259529 2.958181 43 H 4.670287 5.864433 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539865 1.475226 0.000000 26 C 6.100871 4.723365 3.020313 2.507309 1.401420 27 C 7.285651 5.975221 4.404359 3.778538 2.422137 28 C 7.450714 6.306155 5.207706 4.267533 2.792418 29 C 6.488291 5.517891 4.955759 3.765189 2.422329 30 C 5.126389 4.131509 3.774792 2.485970 1.400774 31 C 8.831519 7.726771 6.621515 5.705480 4.230376 32 H 6.297429 7.325430 9.051929 9.463199 10.891767 33 H 5.004945 6.456869 8.791494 8.601553 9.775745 34 H 2.958479 3.054347 4.257478 4.664565 6.008173 35 H 4.881897 5.286497 6.702435 6.299582 7.006743 36 H 1.085501 2.132695 4.487599 3.914776 4.949084 37 H 4.931514 3.482871 1.080120 2.213062 2.945924 38 H 6.298225 4.843589 2.718593 2.735300 2.162834 39 H 8.231063 6.870106 5.065384 4.654245 3.406312 40 H 6.949395 6.155279 5.899387 4.635143 3.406685 41 H 4.468911 3.733052 4.043140 2.677195 2.147316 42 H 2.751390 4.143578 6.477004 6.201733 7.348502 43 H 3.087606 4.117350 6.093130 6.141658 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790841 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455468 3.722571 32 H 11.915172 13.234547 13.615065 12.741054 11.366034 33 H 11.059430 12.181484 12.161583 11.015794 9.766547 34 H 6.925841 8.205586 8.662969 7.960953 6.634037 35 H 8.109346 8.965323 8.855008 7.866567 6.880125 36 H 6.272949 7.337088 7.316459 6.227035 4.935362 37 H 2.908877 4.244459 5.283879 5.315243 4.317242 38 H 1.084481 2.132809 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409071 2.155656 1.084226 2.150280 41 H 3.394474 3.874154 3.393450 2.147262 1.083373 42 H 8.615462 9.730319 9.748826 8.657875 7.388556 43 H 8.523376 9.739270 9.983627 9.070056 7.753076 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059080 5.528215 6.130953 0.000000 35 H 9.979559 7.856910 7.020267 4.186048 0.000000 36 H 8.635639 6.863089 4.858802 3.969496 5.130494 37 H 6.626134 9.746420 9.768503 4.951925 7.499825 38 H 4.586280 11.770457 11.275107 6.809360 8.467295 39 H 2.674205 14.048223 13.162674 8.982738 9.872977 40 H 2.674191 13.215155 11.196152 8.583298 8.042822 41 H 4.599869 10.737723 8.880559 6.245369 6.216002 42 H 11.057451 5.194265 2.568162 4.799960 6.248130 43 H 11.346105 4.809637 3.514657 4.755910 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626236 2.241126 0.000000 39 H 8.338201 4.694477 2.459334 0.000000 40 H 6.546265 6.338302 4.959181 4.301982 0.000000 41 H 4.127188 4.792622 4.296595 4.958212 2.482307 42 H 2.485808 7.482474 8.849722 10.701027 8.920879 43 H 3.241992 6.968881 8.559777 10.612548 9.504620 41 42 43 41 H 0.000000 42 H 6.565774 0.000000 43 H 7.118202 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965443331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000148 -0.000117 0.000077 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 0.000000039 -0.000000972 2 9 -0.000000019 0.000001334 -0.000000152 3 9 0.000000107 0.000001048 0.000001046 4 8 -0.000000129 0.000000389 -0.000000723 5 1 0.000000087 0.000001245 -0.000001008 6 7 0.000000049 0.000002083 0.000000321 7 7 0.000000286 0.000002028 -0.000000459 8 7 0.000000504 0.000001315 -0.000000209 9 7 -0.000000233 -0.000000517 0.000000145 10 7 -0.000000556 -0.000003771 0.000000608 11 6 0.000000425 0.000002491 -0.000001075 12 6 0.000000266 0.000002545 0.000000935 13 6 0.000000063 0.000000965 0.000000082 14 6 0.000000503 0.000002014 -0.000000274 15 6 -0.000000508 0.000000355 0.000000127 16 6 0.000000316 0.000000910 -0.000000168 17 6 0.000000532 0.000001795 0.000000281 18 6 -0.000000052 0.000001142 0.000000751 19 6 0.000000059 0.000000774 0.000001235 20 6 0.000000933 0.000001584 0.000000819 21 6 0.000000309 0.000000057 0.000000566 22 6 -0.000000262 -0.000000348 -0.000000706 23 6 -0.000000486 -0.000000932 -0.000000639 24 6 0.000000013 -0.000001107 -0.000000631 25 6 -0.000000231 -0.000001655 -0.000000173 26 6 -0.000000479 -0.000002101 -0.000000380 27 6 -0.000000428 -0.000002895 -0.000000619 28 6 -0.000000401 -0.000002665 0.000000273 29 6 -0.000000252 -0.000002257 0.000000533 30 6 -0.000000159 -0.000001646 0.000000402 31 6 -0.000000329 -0.000003059 0.000000512 32 1 0.000000333 0.000002766 -0.000000701 33 1 0.000000438 0.000001806 0.000000706 34 1 0.000000101 0.000001024 -0.000000564 35 1 0.000000314 0.000001159 0.000001096 36 1 0.000000099 0.000000049 0.000000238 37 1 -0.000000267 -0.000001068 -0.000001450 38 1 -0.000000327 -0.000001901 -0.000001070 39 1 -0.000000473 -0.000002902 -0.000000653 40 1 -0.000000277 -0.000002352 0.000001080 41 1 -0.000000196 -0.000001413 0.000000753 42 1 0.000000263 0.000000846 0.000000396 43 1 -0.000000047 0.000000826 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003771 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 0.000000543 RMS 0.000000110 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 102 DE= -1.77D-11 DEPred=-3.52D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 4.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00140 0.00258 0.00374 0.00825 Eigenvalues --- 0.01118 0.01505 0.01576 0.01693 0.01758 Eigenvalues --- 0.01817 0.01899 0.02006 0.02013 0.02084 Eigenvalues --- 0.02110 0.02148 0.02157 0.02179 0.02189 Eigenvalues --- 0.02206 0.02219 0.02236 0.02258 0.02376 Eigenvalues --- 0.02457 0.02523 0.02555 0.02579 0.02805 Eigenvalues --- 0.03259 0.03543 0.04293 0.05208 0.05698 Eigenvalues --- 0.05861 0.05923 0.06604 0.06733 0.07463 Eigenvalues --- 0.08105 0.08544 0.09189 0.09992 0.12377 Eigenvalues --- 0.12916 0.14558 0.15776 0.15930 0.15998 Eigenvalues --- 0.16005 0.16012 0.16041 0.16056 0.16207 Eigenvalues --- 0.16465 0.16981 0.18168 0.19721 0.21075 Eigenvalues --- 0.22000 0.22296 0.22865 0.22900 0.23796 Eigenvalues --- 0.23965 0.24250 0.24685 0.24843 0.24893 Eigenvalues --- 0.25148 0.26026 0.27357 0.27838 0.28599 Eigenvalues --- 0.29795 0.30212 0.30838 0.31679 0.32852 Eigenvalues --- 0.33361 0.34080 0.34386 0.34826 0.34978 Eigenvalues --- 0.35007 0.35240 0.35281 0.35376 0.35429 Eigenvalues --- 0.35476 0.35590 0.35658 0.35735 0.35928 Eigenvalues --- 0.36200 0.36469 0.37832 0.40177 0.42155 Eigenvalues --- 0.42560 0.44567 0.45824 0.46082 0.46568 Eigenvalues --- 0.46667 0.47721 0.48031 0.49477 0.49725 Eigenvalues --- 0.50622 0.51730 0.52080 0.52455 0.53630 Eigenvalues --- 0.54927 0.55289 0.57035 0.59054 0.61402 Eigenvalues --- 0.65071 0.68223 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.12063639D-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: 0.40170 0.59830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 3.06664 D55 -2.48408 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 -0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 -0.00000 -0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 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0.00002 0.01191 D91 0.00488 -0.00000 0.00001 -0.00000 0.00001 0.00489 D92 -3.13101 0.00000 0.00002 0.00000 0.00002 -3.13099 D93 3.13651 0.00000 -0.00001 0.00000 -0.00001 3.13650 D94 -0.00397 0.00000 -0.00001 0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00001 0.00000 -0.00001 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00001 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 -0.00001 -0.00000 -0.00001 3.13348 D100 -0.00537 -0.00000 -0.00001 -0.00000 -0.00001 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00001 -0.00000 -0.00001 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.088638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646345 5.301160 7.296634 2 9 0 -1.111856 7.921395 3.842698 3 9 0 3.888655 9.620266 3.883432 4 8 0 3.115083 5.624584 4.903700 5 1 0 3.257131 5.387646 3.965590 6 7 0 5.256352 7.457102 0.950226 7 7 0 4.349513 6.053183 2.457969 8 7 0 4.951253 7.088506 3.082102 9 7 0 2.054182 7.542692 8.479313 10 7 0 -0.390739 9.413265 15.446697 11 6 0 4.555729 6.320172 1.180938 12 6 0 5.483437 7.914723 2.169790 13 6 0 4.939472 7.173652 4.534499 14 6 0 3.539702 6.927065 5.063235 15 6 0 2.419463 8.005468 4.927338 16 6 0 1.063556 7.509369 4.595175 17 6 0 0.117140 8.360184 4.154971 18 6 0 0.345662 9.791508 4.256675 19 6 0 1.633304 10.180025 4.202786 20 6 0 2.658823 9.344519 4.365248 21 6 0 3.075375 7.577891 6.296565 22 6 0 2.296028 6.917898 7.364740 23 6 0 1.008649 5.522743 8.872131 24 6 0 1.323604 6.765067 9.351145 25 6 0 0.953262 7.318338 10.667590 26 6 0 0.296699 6.535744 11.626990 27 6 0 -0.052197 7.069667 12.857101 28 6 0 0.257853 8.404610 13.144284 29 6 0 0.916811 9.196098 12.197414 30 6 0 1.260036 8.651451 10.969032 31 6 0 -0.101449 8.963278 14.419634 32 1 0 4.187711 5.672899 0.398146 33 1 0 6.011174 8.818574 2.437648 34 1 0 0.834436 6.458566 4.722423 35 1 0 -0.485745 10.427480 4.555537 36 1 0 3.702611 8.371884 6.689581 37 1 0 0.444476 4.734114 9.347982 38 1 0 0.058089 5.498483 11.419014 39 1 0 -0.559809 6.460572 13.596380 40 1 0 1.154656 10.228779 12.426645 41 1 0 1.769852 9.255008 10.227747 42 1 0 5.325956 8.148625 4.820313 43 1 0 5.584713 6.391748 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944122 5.281376 0.000000 4 O 2.826293 4.926264 4.195812 0.000000 5 H 3.701076 5.052032 4.280263 0.977940 0.000000 6 N 7.612959 7.009710 3.892759 4.855215 4.167968 7 N 5.593330 5.935844 3.868904 2.772925 1.977160 8 N 5.646176 6.167131 2.860255 2.972003 2.558032 9 N 2.567007 5.627203 5.366911 4.194003 5.144415 10 N 9.353215 11.721710 12.331470 11.738811 12.701511 11 C 6.848697 6.463002 4.317301 4.051945 3.210958 12 C 6.916540 6.804157 2.896339 4.281133 3.816734 13 C 4.688315 6.136471 2.741173 2.421634 2.518680 14 C 3.349095 4.910743 2.960918 1.379206 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911981 16 C 3.537473 2.338462 3.597729 2.802921 3.116064 17 C 4.643936 1.341820 3.985708 4.126956 4.327977 18 C 5.576410 2.406877 3.566712 5.044957 5.287285 19 C 5.777143 3.573090 2.345619 4.841383 5.065567 20 C 5.095771 4.064032 1.349323 3.786294 4.021758 21 C 2.868060 4.865425 3.264342 2.399387 3.203693 22 C 1.743723 5.002545 4.686018 2.898316 3.849625 23 C 1.714043 5.961985 7.069035 4.493983 5.398895 24 C 2.543265 6.132826 6.680385 4.928476 5.885577 25 C 3.989074 7.155945 7.742106 6.384725 7.345215 26 C 4.700821 8.031143 9.076294 7.346845 8.293330 27 C 6.077126 9.116347 10.127320 8.681966 9.635342 28 C 6.764193 9.414303 10.021174 9.154208 10.116627 29 C 6.302413 8.691469 8.839348 8.413464 9.367194 30 C 4.985999 7.546091 7.619316 7.027900 7.980540 31 C 8.197744 10.676049 11.285571 10.585176 11.547824 32 H 7.361106 6.708657 5.274311 4.631726 3.697838 33 H 7.418469 7.315507 2.690369 4.966923 4.657320 34 H 2.936894 2.588790 4.475322 2.435106 2.754835 35 H 6.191816 2.679667 4.498744 6.012903 6.305322 36 H 3.745142 5.611307 3.076938 3.328997 4.065004 37 H 2.444188 6.548976 8.099269 5.260867 6.108050 38 H 4.422161 8.039891 9.404645 7.197947 8.111701 39 H 6.774817 9.877908 11.140640 9.474513 10.415004 40 H 7.130231 9.173072 8.990636 9.035297 9.972283 41 H 4.923372 7.131032 6.698737 6.582941 7.508868 42 H 5.270651 6.515580 2.260378 3.356441 3.554377 43 H 4.715431 6.956766 3.797976 2.586354 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142409 0.000000 10 N 15.680048 14.229097 13.668379 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412549 12 C 1.322241 2.198673 1.340958 7.190847 14.595473 13 C 3.609401 2.432176 1.454939 4.901290 12.349213 14 C 4.488282 2.864765 2.437915 3.775626 11.377426 15 C 4.915899 3.692464 3.264303 3.600572 10.978891 16 C 5.555891 4.181583 4.192935 4.008613 11.112845 17 C 6.123516 5.110288 5.112422 4.808363 11.352092 18 C 6.363721 5.765522 5.467844 5.080047 11.220603 19 C 5.578525 5.239562 4.671425 5.041958 11.450336 20 C 4.687417 4.162816 3.462845 4.531854 11.493610 21 C 5.775343 4.322381 3.753823 2.410076 9.955273 22 C 7.085214 5.388965 5.041857 1.300434 8.874885 23 C 9.194635 7.251498 7.177756 2.308168 7.766554 24 C 9.301660 7.561666 7.250197 1.377874 6.863503 25 C 10.628406 8.974019 8.577668 2.459861 5.388406 26 C 11.808487 10.036390 9.746052 3.743069 4.831445 27 C 13.042411 11.338000 10.981142 4.881149 3.508998 28 C 13.212790 11.681961 11.180681 5.072638 2.595990 29 C 12.180105 10.794357 10.188601 4.225120 3.509229 30 C 10.852350 9.419876 8.847121 2.838788 4.832691 31 C 14.573934 13.090498 12.553254 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168223 33 H 2.153088 3.226285 2.128823 7.333987 14.511151 34 H 5.897448 4.200936 4.476122 4.096014 11.191128 35 H 7.402236 6.849379 6.548337 5.492655 10.938694 36 H 6.015908 4.868409 4.027416 2.570606 9.722503 37 H 10.054408 8.028794 8.069414 3.351693 7.732164 38 H 11.851315 9.951098 9.796701 4.099393 5.634642 39 H 13.955143 12.179147 11.887647 5.847077 3.488646 40 H 12.498572 11.270192 10.563899 4.858564 3.489129 41 H 10.072763 8.790665 8.116360 2.463715 5.650720 42 H 3.932001 3.305297 2.070177 4.945699 12.132598 43 H 4.146392 2.796499 2.086430 5.127199 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630266 4.123135 2.682664 1.560882 0.000000 16 C 5.026577 5.057881 3.890901 2.586398 1.481530 17 C 5.719055 5.739035 4.980641 3.820039 2.454193 18 C 6.263785 5.854413 5.294662 4.365485 2.817868 19 C 5.707066 4.907973 4.480967 3.867360 2.423163 20 C 4.783802 3.852636 3.153200 2.665936 1.471834 21 C 5.472015 4.789832 2.596755 1.469787 1.577284 22 C 6.610820 6.175820 3.881169 2.616053 2.671886 23 C 8.507181 8.406348 6.082098 4.783935 4.869878 24 C 8.797548 8.378412 6.036681 4.829441 4.723301 25 C 10.196601 9.648356 7.316120 6.184784 5.964259 26 C 11.282988 10.873936 8.500923 7.331649 7.179941 27 C 12.574877 12.065488 9.705322 8.582914 8.358587 28 C 12.881703 12.164960 9.877307 8.846299 8.505885 29 C 11.953051 11.092757 8.887764 7.932501 7.518615 30 C 10.587882 9.788082 7.558132 6.561160 6.185761 31 C 14.280700 13.503670 11.239641 10.244332 9.867932 32 H 1.080353 3.137420 4.463947 4.874004 5.392695 33 H 3.152722 1.080370 2.872473 4.071816 4.445231 34 H 5.138998 5.499959 4.171089 2.766606 2.224232 35 H 7.326279 6.901948 6.326202 5.358627 3.800608 36 H 5.939907 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329193 7.023243 5.722631 5.843323 38 H 11.212589 10.991851 8.604106 7.386366 7.348668 39 H 13.428762 13.007780 10.623947 9.478299 9.295970 40 H 12.381860 11.370853 9.270631 8.414842 7.923539 41 H 9.910557 8.973169 6.840439 5.934970 5.484313 42 H 4.145063 2.665481 1.087030 2.177596 2.911984 43 H 3.901811 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591147 3.875186 23 C 4.716148 5.576510 6.321735 6.624443 6.135229 24 C 4.820878 5.567781 6.005775 6.185746 5.770230 25 C 6.076421 6.648214 6.898230 7.102492 6.836217 26 C 7.140199 7.693627 8.057539 8.377714 8.136445 27 C 8.348513 8.798931 9.029620 9.349460 9.199791 28 C 8.633532 8.990524 8.995598 9.219237 9.149839 29 C 7.788494 8.125215 7.983486 8.086751 8.024927 30 C 6.478350 6.915380 6.869610 6.946794 6.785787 31 C 9.999554 10.284688 10.206449 10.434261 10.433366 32 H 5.545090 6.156686 6.827337 6.427633 5.617490 33 H 5.554085 6.156212 6.029385 4.912739 3.902629 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390898 4.382176 3.706151 2.727277 37 H 5.538454 6.342152 7.176935 7.585795 7.140504 38 H 7.184665 7.807634 8.355349 8.744832 8.444610 39 H 9.206356 9.654377 9.957163 10.338456 10.192671 40 H 8.290683 8.543342 8.221562 8.237921 8.248064 41 H 5.939022 6.356947 6.161967 6.097085 5.930192 42 H 4.315946 5.255397 5.274474 4.259531 2.958183 43 H 4.670286 5.864432 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267532 2.792416 29 C 6.488299 5.517895 4.955753 3.765188 2.422328 30 C 5.126397 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705478 4.230375 32 H 6.297430 7.325430 9.051928 9.463199 10.891769 33 H 5.004942 6.456866 8.791492 8.601549 9.775742 34 H 2.958482 3.054354 4.257486 4.664578 6.008189 35 H 4.881897 5.286497 6.702436 6.299593 7.006761 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870100 5.065384 4.654243 3.406311 40 H 6.949407 6.155286 5.899379 4.635143 3.406685 41 H 4.468927 3.733062 4.043134 2.677196 2.147317 42 H 2.751394 4.143581 6.477008 6.201733 7.348502 43 H 3.087604 4.117348 6.093128 6.141650 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234552 13.615067 12.741054 11.366032 33 H 11.059409 12.181467 12.161583 11.015811 9.766563 34 H 6.925905 8.205641 8.662982 7.960926 6.634003 35 H 8.109456 8.965425 8.855028 7.866496 6.880040 36 H 6.272930 7.337074 7.316461 6.227056 4.935385 37 H 2.908880 4.244456 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615431 9.730295 9.748830 8.657908 7.388591 43 H 8.523319 9.739221 9.983620 9.070091 7.753116 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059093 5.528210 6.130942 0.000000 35 H 9.979579 7.856916 7.020255 4.186049 0.000000 36 H 8.635643 6.863090 4.858799 3.969499 5.130492 37 H 6.626123 9.746420 9.768503 4.951928 7.499817 38 H 4.586281 11.770461 11.275068 6.809464 8.467473 39 H 2.674206 14.048230 13.162647 8.982818 9.873130 40 H 2.674191 13.215153 11.196183 8.583244 8.042683 41 H 4.599868 10.737719 8.880593 6.245292 6.215817 42 H 11.057456 5.194265 2.568161 4.799962 6.248133 43 H 11.346098 4.809638 3.514664 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626199 2.241145 0.000000 39 H 8.338177 4.694478 2.459336 0.000000 40 H 6.546299 6.338286 4.959182 4.301983 0.000000 41 H 4.127237 4.792607 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849663 10.700986 8.920934 43 H 3.241991 6.968885 8.559677 10.612473 9.504687 41 42 43 41 H 0.000000 42 H 6.565843 0.000000 43 H 7.118288 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963516862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000114 0.000084 -0.000056 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1924 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000000098 -0.000001074 2 9 0.000000155 0.000001423 -0.000000088 3 9 0.000000144 0.000001220 0.000001030 4 8 0.000000044 0.000000747 -0.000000716 5 1 0.000000121 0.000001225 -0.000000987 6 7 0.000000289 0.000002419 0.000000219 7 7 0.000000258 0.000001929 -0.000000520 8 7 0.000000189 0.000001552 -0.000000066 9 7 -0.000000144 -0.000000664 0.000000024 10 7 -0.000000518 -0.000003705 0.000000629 11 6 0.000000374 0.000002520 -0.000000566 12 6 0.000000370 0.000002100 0.000000489 13 6 0.000000152 0.000000933 0.000000074 14 6 0.000000130 0.000001053 -0.000000243 15 6 -0.000000008 0.000000854 0.000000184 16 6 0.000000198 0.000001007 -0.000000110 17 6 0.000000271 0.000001397 0.000000223 18 6 0.000000206 0.000001205 0.000000832 19 6 0.000000272 0.000001059 0.000001152 20 6 0.000000405 0.000001258 0.000000725 21 6 0.000000116 0.000000185 0.000000193 22 6 -0.000000079 -0.000000272 -0.000000376 23 6 -0.000000208 -0.000000841 -0.000000871 24 6 -0.000000172 -0.000001048 -0.000000479 25 6 -0.000000234 -0.000001612 -0.000000211 26 6 -0.000000351 -0.000002024 -0.000000540 27 6 -0.000000391 -0.000002605 -0.000000429 28 6 -0.000000390 -0.000002680 0.000000252 29 6 -0.000000311 -0.000002328 0.000000621 30 6 -0.000000226 -0.000001785 0.000000412 31 6 -0.000000406 -0.000003240 0.000000454 32 1 0.000000353 0.000002810 -0.000000713 33 1 0.000000344 0.000001868 0.000000772 34 1 0.000000094 0.000001004 -0.000000580 35 1 0.000000241 0.000001150 0.000001089 36 1 0.000000038 0.000000070 0.000000407 37 1 -0.000000259 -0.000001045 -0.000001408 38 1 -0.000000365 -0.000001922 -0.000001068 39 1 -0.000000483 -0.000002869 -0.000000671 40 1 -0.000000277 -0.000002405 0.000001104 41 1 -0.000000165 -0.000001442 0.000000709 42 1 0.000000174 0.000000827 0.000000425 43 1 0.000000079 0.000000772 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000032 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 103 DE= -5.00D-11 DEPred=-3.09D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00008 0.00138 0.00261 0.00387 0.00788 Eigenvalues --- 0.01158 0.01525 0.01578 0.01705 0.01778 Eigenvalues --- 0.01817 0.01897 0.01997 0.02024 0.02085 Eigenvalues --- 0.02111 0.02148 0.02160 0.02181 0.02186 Eigenvalues --- 0.02206 0.02214 0.02241 0.02258 0.02380 Eigenvalues --- 0.02469 0.02524 0.02554 0.02572 0.02806 Eigenvalues --- 0.03265 0.03578 0.04265 0.05217 0.05697 Eigenvalues --- 0.05870 0.05919 0.06579 0.06733 0.07466 Eigenvalues --- 0.08132 0.08507 0.09193 0.10058 0.12438 Eigenvalues --- 0.12969 0.14599 0.15818 0.15944 0.15998 Eigenvalues --- 0.16005 0.16009 0.16030 0.16061 0.16232 Eigenvalues --- 0.16465 0.17008 0.18108 0.19746 0.21097 Eigenvalues --- 0.22028 0.22393 0.22843 0.22912 0.23823 Eigenvalues --- 0.23978 0.24247 0.24675 0.24844 0.24877 Eigenvalues --- 0.25148 0.26021 0.27179 0.27869 0.28591 Eigenvalues --- 0.29730 0.30016 0.30550 0.31687 0.32839 Eigenvalues --- 0.33354 0.33912 0.34357 0.34723 0.34979 Eigenvalues --- 0.35007 0.35183 0.35283 0.35378 0.35429 Eigenvalues --- 0.35475 0.35589 0.35660 0.35734 0.35925 Eigenvalues --- 0.36200 0.36360 0.37523 0.40118 0.42121 Eigenvalues --- 0.42557 0.44116 0.45804 0.45934 0.46641 Eigenvalues --- 0.46674 0.47824 0.48129 0.49393 0.50163 Eigenvalues --- 0.50915 0.51816 0.52067 0.52518 0.53618 Eigenvalues --- 0.55176 0.55386 0.56940 0.59032 0.61528 Eigenvalues --- 0.65076 0.67750 1.30105 Eigenvalue 1 is 8.18D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50344 0.49957 0.48113 0.47726 0.06260 D83 D90 D4 D99 D76 1 0.06183 0.05875 -0.04988 -0.04875 -0.04842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.00334110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80184 0.19816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 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-2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52024 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 -0.00000 0.00000 0.00000 1.22964 D58 -2.04924 -0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 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-0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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=-2.440135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646367 5.301152 7.296642 2 9 0 -1.111858 7.921386 3.842714 3 9 0 3.888649 9.620265 3.883425 4 8 0 3.115090 5.624583 4.903701 5 1 0 3.257133 5.387646 3.965590 6 7 0 5.256346 7.457108 0.950222 7 7 0 4.349507 6.053190 2.457965 8 7 0 4.951251 7.088509 3.082098 9 7 0 2.054185 7.542691 8.479312 10 7 0 -0.390752 9.413273 15.446688 11 6 0 4.555720 6.320179 1.180934 12 6 0 5.483436 7.914727 2.169786 13 6 0 4.939474 7.173654 4.534496 14 6 0 3.539706 6.927066 5.063235 15 6 0 2.419465 8.005465 4.927340 16 6 0 1.063557 7.509363 4.595182 17 6 0 0.117138 8.360177 4.154982 18 6 0 0.345658 9.791501 4.256686 19 6 0 1.633298 10.180020 4.202791 20 6 0 2.658820 9.344516 4.365248 21 6 0 3.075382 7.577890 6.296566 22 6 0 2.296037 6.917896 7.364743 23 6 0 1.008667 5.522735 8.872136 24 6 0 1.323611 6.765064 9.351146 25 6 0 0.953263 7.318338 10.667589 26 6 0 0.296676 6.535752 11.626979 27 6 0 -0.052223 7.069678 12.857088 28 6 0 0.257847 8.404614 13.144278 29 6 0 0.916828 9.196094 12.197418 30 6 0 1.260056 8.651445 10.969038 31 6 0 -0.101459 8.963284 14.419627 32 1 0 4.187698 5.672909 0.398142 33 1 0 6.011175 8.818576 2.437644 34 1 0 0.834439 6.458561 4.722432 35 1 0 -0.485749 10.427472 4.555552 36 1 0 3.702616 8.371885 6.689581 37 1 0 0.444502 4.734103 9.347990 38 1 0 0.058047 5.498497 11.418997 39 1 0 -0.559855 6.460589 13.596359 40 1 0 1.154689 10.228770 12.426655 41 1 0 1.769890 9.254995 10.227760 42 1 0 5.325957 8.148629 4.820309 43 1 0 5.584717 6.391752 4.943936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701074 5.052032 4.280260 0.977940 0.000000 6 N 7.612959 7.009714 3.892752 4.855216 4.167970 7 N 5.593328 5.935840 3.868896 2.772925 1.977160 8 N 5.646174 6.167132 2.860251 2.972004 2.558033 9 N 2.567007 5.627192 5.366913 4.194003 5.144414 10 N 9.353216 11.721686 12.331471 11.738811 12.701509 11 C 6.848696 6.463001 4.317292 4.051946 3.210959 12 C 6.916540 6.804163 2.896336 4.281134 3.816736 13 C 4.688312 6.136472 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677577 3.695095 2.419885 2.480535 2.911980 16 C 3.537478 2.338462 3.597728 2.802922 3.116063 17 C 4.643942 1.341820 3.985707 4.126957 4.327976 18 C 5.576415 2.406877 3.566712 5.044958 5.287284 19 C 5.777147 3.573089 2.345619 4.841383 5.065565 20 C 5.095775 4.064032 1.349322 3.786294 4.021757 21 C 2.868060 4.865424 3.264345 2.399387 3.203693 22 C 1.743722 5.002542 4.686020 2.898315 3.849624 23 C 1.714043 5.961983 7.069037 4.493982 5.398893 24 C 2.543265 6.132815 6.680387 4.928475 5.885576 25 C 3.989075 7.155928 7.742108 6.384724 7.345214 26 C 4.700822 8.031110 9.076294 7.346847 8.293330 27 C 6.077126 9.116314 10.127320 8.681967 9.635342 28 C 6.764194 9.414282 10.021175 9.154208 10.116626 29 C 6.302413 8.691463 8.839351 8.413463 9.367192 30 C 4.986000 7.546089 7.619319 7.027898 7.980537 31 C 8.197745 10.676026 11.285572 10.585176 11.547822 32 H 7.361105 6.708653 5.274300 4.631726 3.697839 33 H 7.418469 7.315516 2.690372 4.966924 4.657322 34 H 2.936899 2.588791 4.475322 2.435107 2.754834 35 H 6.191821 2.679668 4.498744 6.012903 6.305321 36 H 3.745141 5.611306 3.076942 3.328997 4.065004 37 H 2.444188 6.548976 8.099271 5.260865 6.108047 38 H 4.422162 8.039846 9.404644 7.197951 8.111702 39 H 6.774818 9.877866 11.140639 9.474515 10.415004 40 H 7.130232 9.173075 8.990640 9.035295 9.972280 41 H 4.923372 7.131045 6.698743 6.582937 7.508865 42 H 5.270649 6.515582 2.260380 3.356441 3.554378 43 H 4.715426 6.956766 3.797977 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680046 14.229095 13.668380 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412545 12 C 1.322241 2.198673 1.340958 7.190848 14.595474 13 C 3.609401 2.432177 1.454939 4.901292 12.349216 14 C 4.488282 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692459 3.264302 3.600569 10.978885 16 C 5.555893 4.181579 4.192935 4.008606 11.112833 17 C 6.123518 5.110284 5.112423 4.808354 11.352074 18 C 6.363722 5.765517 5.467844 5.080038 11.220583 19 C 5.578524 5.239555 4.671424 5.041952 11.450323 20 C 4.687415 4.162810 3.462843 4.531852 11.493603 21 C 5.775343 4.322379 3.753822 2.410076 9.955273 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194635 7.251496 7.177755 2.308168 7.766555 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974018 8.577669 2.459861 5.388406 26 C 11.808487 10.036390 9.746056 3.743069 4.831445 27 C 13.042411 11.338000 10.981145 4.881149 3.508998 28 C 13.212789 11.681959 11.180682 5.072637 2.595990 29 C 12.180103 10.794354 10.188598 4.225119 3.509229 30 C 10.852348 9.419872 8.847119 2.838786 4.832691 31 C 14.573932 13.090496 12.553255 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333990 14.511153 34 H 5.897450 4.200932 4.476122 4.096007 11.191116 35 H 7.402238 6.849374 6.548337 5.492642 10.938668 36 H 6.015907 4.868407 4.027415 2.570608 9.722504 37 H 10.054408 8.028792 8.069413 3.351693 7.732166 38 H 11.851317 9.951101 9.796707 4.099395 5.634642 39 H 13.955144 12.179148 11.887652 5.847078 3.488646 40 H 12.498569 11.270187 10.563895 4.858562 3.489129 41 H 10.072760 8.790660 8.116354 2.463712 5.650720 42 H 3.932000 3.305297 2.070177 4.945702 12.132602 43 H 4.146392 2.796501 2.086430 5.127203 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123137 2.682663 1.560882 0.000000 16 C 5.026574 5.057884 3.890902 2.586398 1.481530 17 C 5.719053 5.739040 4.980642 3.820039 2.454194 18 C 6.263781 5.854417 5.294663 4.365485 2.817868 19 C 5.707060 4.907975 4.480966 3.867359 2.423163 20 C 4.783796 3.852637 3.153200 2.665936 1.471835 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671885 23 C 8.507179 8.406348 6.082097 4.783935 4.869878 24 C 8.797547 8.378413 6.036683 4.829442 4.723299 25 C 10.196599 9.648357 7.316122 6.184785 5.964255 26 C 11.282987 10.873939 8.500930 7.331651 7.179933 27 C 12.574875 12.065491 9.705329 8.582916 8.358579 28 C 12.881700 12.164960 9.877310 8.846299 8.505879 29 C 11.953047 11.092755 8.887762 7.932499 7.518613 30 C 10.587879 9.788081 7.558129 6.561158 6.185760 31 C 14.280697 13.503671 11.239644 10.244331 9.867926 32 H 1.080353 3.137420 4.463947 4.874002 5.392690 33 H 3.152722 1.080371 2.872472 4.071818 4.445236 34 H 5.138997 5.499962 4.171090 2.766606 2.224232 35 H 7.326276 6.901952 6.326201 5.358626 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280009 9.329193 7.023241 5.722630 5.843323 38 H 11.212589 10.991857 8.604118 7.386370 7.348659 39 H 13.428761 13.007785 10.623957 9.478302 9.295960 40 H 12.381855 11.370849 9.270626 8.414839 7.923539 41 H 9.910553 8.973165 6.840431 5.934966 5.484316 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063567 3.637935 2.650373 22 C 3.088577 4.138881 4.660644 4.591145 3.875186 23 C 4.716147 5.576508 6.321734 6.624443 6.135231 24 C 4.820872 5.567772 6.005767 6.185741 5.770228 25 C 6.076412 6.648201 6.898217 7.102484 6.836214 26 C 7.140182 7.693601 8.057513 8.377697 8.136437 27 C 8.348496 8.798905 9.029593 9.349442 9.199782 28 C 8.633521 8.990507 8.995580 9.219226 9.149834 29 C 7.788490 8.125210 7.983480 8.086748 8.024926 30 C 6.478349 6.915378 6.869608 6.946794 6.785788 31 C 9.999543 10.284670 10.206430 10.434249 10.433360 32 H 5.545085 6.156680 6.827331 6.427625 5.617482 33 H 5.554091 6.156220 6.029394 4.912746 3.902635 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382175 3.706150 2.727277 37 H 5.538455 6.342153 7.176937 7.585797 7.140506 38 H 7.184642 7.807600 8.355316 8.744809 8.444599 39 H 9.206334 9.654344 9.957129 10.338433 10.192660 40 H 8.290684 8.543344 8.221564 8.237923 8.248066 41 H 5.939029 6.356958 6.161980 6.097095 5.930198 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488297 5.517894 4.955754 3.765188 2.422328 30 C 5.126395 4.131512 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297428 7.325428 9.051927 9.463197 10.891765 33 H 5.004944 6.456868 8.791493 8.601552 9.775744 34 H 2.958482 3.054351 4.257484 4.664572 6.008180 35 H 4.881895 5.286493 6.702434 6.299583 7.006744 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298213 4.843580 2.718596 2.735297 2.162833 39 H 8.231057 6.870101 5.065384 4.654243 3.406311 40 H 6.949404 6.155284 5.899380 4.635143 3.406685 41 H 4.468924 3.733060 4.043135 2.677195 2.147317 42 H 2.751394 4.143581 6.477007 6.201735 7.348505 43 H 3.087604 4.117348 6.093127 6.141653 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915172 13.234547 13.615063 12.741049 11.366028 33 H 11.059415 12.181472 12.161586 11.015810 9.766563 34 H 6.925888 8.205625 8.662972 7.960923 6.634002 35 H 8.109423 8.965391 8.855005 7.866487 6.880037 36 H 6.272935 7.337078 7.316463 6.227054 4.935383 37 H 2.908880 4.244457 5.283871 5.315232 4.317232 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730303 9.748833 8.657906 7.388589 43 H 8.523332 9.739234 9.983626 9.070090 7.753113 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059082 5.528207 6.130948 0.000000 35 H 9.979554 7.856910 7.020264 4.186049 0.000000 36 H 8.635644 6.863088 4.858801 3.969499 5.130489 37 H 6.626126 9.746418 9.768503 4.951928 7.499819 38 H 4.586281 11.770458 11.275077 6.809441 8.467431 39 H 2.674206 14.048226 13.162654 8.982797 9.873087 40 H 2.674191 13.215148 11.196180 8.583245 8.042685 41 H 4.599868 10.737715 8.880590 6.245299 6.215831 42 H 11.057460 5.194264 2.568160 4.799963 6.248132 43 H 11.346105 4.809640 3.514661 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626207 2.241141 0.000000 39 H 8.338183 4.694479 2.459336 0.000000 40 H 6.546295 6.338289 4.959182 4.301983 0.000000 41 H 4.127230 4.792610 4.296595 4.958213 2.482307 42 H 2.485812 7.482479 8.849676 10.700997 8.920929 43 H 3.241992 6.968881 8.559697 10.612490 9.504681 41 42 43 41 H 0.000000 42 H 6.565835 0.000000 43 H 7.118277 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967246254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000029 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2994 1777. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3212 1106. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000082 -0.000000077 -0.000001044 2 9 0.000000245 0.000001465 -0.000000057 3 9 0.000000343 0.000001313 0.000000993 4 8 0.000000076 0.000000811 -0.000000820 5 1 0.000000114 0.000001299 -0.000000876 6 7 0.000000373 0.000002521 0.000000160 7 7 0.000000259 0.000001911 -0.000000532 8 7 0.000000261 0.000001566 -0.000000040 9 7 -0.000000032 -0.000000667 -0.000000096 10 7 -0.000000485 -0.000003723 0.000000603 11 6 0.000000366 0.000002510 -0.000000455 12 6 0.000000282 0.000002015 0.000000330 13 6 0.000000176 0.000000966 -0.000000026 14 6 0.000000078 0.000000793 -0.000000174 15 6 0.000000055 0.000000855 0.000000180 16 6 0.000000150 0.000001062 -0.000000120 17 6 0.000000223 0.000001317 0.000000202 18 6 0.000000174 0.000001172 0.000000855 19 6 0.000000233 0.000001258 0.000001118 20 6 0.000000190 0.000001036 0.000000862 21 6 0.000000031 0.000000225 0.000000161 22 6 -0.000000072 -0.000000246 -0.000000335 23 6 -0.000000226 -0.000000897 -0.000000996 24 6 -0.000000182 -0.000001062 -0.000000418 25 6 -0.000000263 -0.000001610 -0.000000166 26 6 -0.000000358 -0.000002046 -0.000000532 27 6 -0.000000395 -0.000002625 -0.000000397 28 6 -0.000000372 -0.000002748 0.000000168 29 6 -0.000000286 -0.000002273 0.000000578 30 6 -0.000000228 -0.000001721 0.000000408 31 6 -0.000000491 -0.000003176 0.000000608 32 1 0.000000375 0.000002804 -0.000000711 33 1 0.000000333 0.000001850 0.000000793 34 1 0.000000112 0.000001025 -0.000000579 35 1 0.000000262 0.000001115 0.000001064 36 1 0.000000040 0.000000055 0.000000423 37 1 -0.000000259 -0.000001035 -0.000001379 38 1 -0.000000333 -0.000001933 -0.000001063 39 1 -0.000000448 -0.000002872 -0.000000659 40 1 -0.000000301 -0.000002394 0.000001104 41 1 -0.000000186 -0.000001450 0.000000698 42 1 0.000000164 0.000000847 0.000000459 43 1 0.000000083 0.000000762 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000032 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 104 DE= 1.82D-11 DEPred=-2.44D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00018 0.00140 0.00262 0.00340 0.00777 Eigenvalues --- 0.01160 0.01486 0.01576 0.01649 0.01775 Eigenvalues --- 0.01817 0.01894 0.01998 0.02020 0.02083 Eigenvalues --- 0.02110 0.02148 0.02156 0.02175 0.02187 Eigenvalues --- 0.02206 0.02216 0.02232 0.02257 0.02372 Eigenvalues --- 0.02455 0.02522 0.02553 0.02562 0.02792 Eigenvalues --- 0.03281 0.03555 0.04242 0.05169 0.05686 Eigenvalues --- 0.05842 0.05911 0.06584 0.06728 0.07465 Eigenvalues --- 0.07882 0.08358 0.09147 0.09753 0.12290 Eigenvalues --- 0.12927 0.14223 0.15729 0.15906 0.15988 Eigenvalues --- 0.15997 0.16005 0.16012 0.16054 0.16200 Eigenvalues --- 0.16410 0.16960 0.18105 0.19502 0.21094 Eigenvalues --- 0.21998 0.22338 0.22837 0.22873 0.23772 Eigenvalues --- 0.23968 0.24245 0.24671 0.24803 0.24843 Eigenvalues --- 0.25129 0.25980 0.27123 0.27845 0.28457 Eigenvalues --- 0.29621 0.29727 0.30622 0.31676 0.32824 Eigenvalues --- 0.33285 0.34165 0.34284 0.34505 0.34952 Eigenvalues --- 0.35003 0.35130 0.35276 0.35369 0.35428 Eigenvalues --- 0.35473 0.35586 0.35652 0.35711 0.35925 Eigenvalues --- 0.36183 0.36302 0.37342 0.40089 0.42110 Eigenvalues --- 0.42553 0.44174 0.45045 0.45831 0.46409 Eigenvalues --- 0.46592 0.47770 0.48030 0.49160 0.50197 Eigenvalues --- 0.50411 0.51663 0.51954 0.52212 0.53274 Eigenvalues --- 0.54803 0.55316 0.56875 0.58931 0.61551 Eigenvalues --- 0.64984 0.67152 1.30029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.07091205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13213 0.86787 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 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 -0.00000 0.00000 -3.13100 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 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 0.000014 0.000004 NO Predicted change in Energy=-1.138641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646358 5.301155 7.296639 2 9 0 -1.111856 7.921398 3.842710 3 9 0 3.888657 9.620263 3.883427 4 8 0 3.115085 5.624582 4.903700 5 1 0 3.257127 5.387646 3.965589 6 7 0 5.256348 7.457106 0.950223 7 7 0 4.349504 6.053188 2.457964 8 7 0 4.951252 7.088505 3.082099 9 7 0 2.054184 7.542691 8.479313 10 7 0 -0.390752 9.413270 15.446689 11 6 0 4.555718 6.320178 1.180933 12 6 0 5.483439 7.914722 2.169788 13 6 0 4.939474 7.173649 4.534497 14 6 0 3.539704 6.927064 5.063235 15 6 0 2.419466 8.005466 4.927340 16 6 0 1.063558 7.509369 4.595180 17 6 0 0.117142 8.360186 4.154980 18 6 0 0.345665 9.791509 4.256685 19 6 0 1.633307 10.180024 4.202792 20 6 0 2.658826 9.344517 4.365249 21 6 0 3.075381 7.577888 6.296566 22 6 0 2.296034 6.917896 7.364742 23 6 0 1.008659 5.522738 8.872134 24 6 0 1.323608 6.765065 9.351146 25 6 0 0.953262 7.318338 10.667589 26 6 0 0.296699 6.535744 11.626989 27 6 0 -0.052200 7.069669 12.857099 28 6 0 0.257847 8.404612 13.144279 29 6 0 0.916805 9.196101 12.197409 30 6 0 1.260033 8.651452 10.969029 31 6 0 -0.101459 8.963282 14.419628 32 1 0 4.187695 5.672910 0.398141 33 1 0 6.011181 8.818569 2.437647 34 1 0 0.834437 6.458567 4.722429 35 1 0 -0.485740 10.427483 4.555551 36 1 0 3.702617 8.371882 6.689582 37 1 0 0.444489 4.734108 9.347986 38 1 0 0.058091 5.498482 11.419015 39 1 0 -0.559813 6.460574 13.596377 40 1 0 1.154647 10.228782 12.426639 41 1 0 1.769849 9.255009 10.227744 42 1 0 5.325960 8.148621 4.820311 43 1 0 5.584714 6.391743 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826291 4.926265 4.195811 0.000000 5 H 3.701074 5.052031 4.280260 0.977940 0.000000 6 N 7.612959 7.009712 3.892751 4.855216 4.167970 7 N 5.593328 5.935839 3.868895 2.772925 1.977161 8 N 5.646175 6.167132 2.860250 2.972004 2.558033 9 N 2.567007 5.627194 5.366913 4.194003 5.144414 10 N 9.353215 11.721689 12.331472 11.738811 12.701509 11 C 6.848696 6.462999 4.317291 4.051946 3.210960 12 C 6.916540 6.804162 2.896335 4.281134 3.816736 13 C 4.688312 6.136472 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677577 3.695095 2.419885 2.480535 2.911980 16 C 3.537477 2.338462 3.597728 2.802921 3.116062 17 C 4.643941 1.341820 3.985707 4.126956 4.327975 18 C 5.576415 2.406877 3.566712 5.044957 5.287283 19 C 5.777146 3.573089 2.345619 4.841382 5.065564 20 C 5.095774 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865425 3.264345 2.399387 3.203693 22 C 1.743722 5.002543 4.686020 2.898315 3.849624 23 C 1.714043 5.961984 7.069037 4.493982 5.398893 24 C 2.543265 6.132818 6.680387 4.928475 5.885576 25 C 3.989074 7.155932 7.742109 6.384724 7.345214 26 C 4.700821 8.031131 9.076297 7.346845 8.293329 27 C 6.077126 9.116332 10.127322 8.681965 9.635341 28 C 6.764193 9.414285 10.021176 9.154208 10.116626 29 C 6.302412 8.691451 8.839350 8.413464 9.367193 30 C 4.985999 7.546075 7.619318 7.027900 7.980538 31 C 8.197744 10.676029 11.285573 10.585176 11.547822 32 H 7.361105 6.708651 5.274299 4.631726 3.697840 33 H 7.418469 7.315516 2.690372 4.966924 4.657322 34 H 2.936898 2.588790 4.475322 2.435107 2.754834 35 H 6.191821 2.679668 4.498744 6.012903 6.305320 36 H 3.745141 5.611307 3.076941 3.328997 4.065004 37 H 2.444188 6.548976 8.099271 5.260865 6.108047 38 H 4.422162 8.039881 9.404647 7.197947 8.111700 39 H 6.774817 9.877893 11.140642 9.474513 10.415003 40 H 7.130231 9.173052 8.990638 9.035297 9.972281 41 H 4.923371 7.131016 6.698739 6.582940 7.508866 42 H 5.270649 6.515582 2.260381 3.356441 3.554378 43 H 4.715426 6.956766 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142410 0.000000 10 N 15.680046 14.229095 13.668381 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190848 14.595474 13 C 3.609401 2.432177 1.454939 4.901292 12.349217 14 C 4.488282 2.864764 2.437915 3.775626 11.377426 15 C 4.915898 3.692459 3.264303 3.600569 10.978886 16 C 5.555892 4.181579 4.192935 4.008607 11.112835 17 C 6.123517 5.110283 5.112423 4.808356 11.352076 18 C 6.363720 5.765516 5.467844 5.080040 11.220587 19 C 5.578522 5.239554 4.671424 5.041953 11.450326 20 C 4.687413 4.162809 3.462843 4.531852 11.493605 21 C 5.775343 4.322379 3.753823 2.410076 9.955273 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194635 7.251496 7.177755 2.308168 7.766554 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974018 8.577669 2.459861 5.388406 26 C 11.808486 10.036389 9.746053 3.743069 4.831445 27 C 13.042410 11.337999 10.981143 4.881149 3.508997 28 C 13.212789 11.681960 11.180682 5.072637 2.595990 29 C 12.180104 10.794355 10.188601 4.225120 3.509229 30 C 10.852348 9.419874 8.847122 2.838788 4.832691 31 C 14.573933 13.090497 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333990 14.511154 34 H 5.897450 4.200932 4.476123 4.096008 11.191117 35 H 7.402236 6.849373 6.548337 5.492645 10.938672 36 H 6.015906 4.868407 4.027415 2.570608 9.722505 37 H 10.054408 8.028792 8.069413 3.351693 7.732164 38 H 11.851315 9.951098 9.796701 4.099393 5.634642 39 H 13.955143 12.179146 11.887648 5.847077 3.488646 40 H 12.498570 11.270190 10.563900 4.858564 3.489129 41 H 10.072761 8.790663 8.116360 2.463715 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132603 43 H 4.146392 2.796501 2.086430 5.127202 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123137 2.682664 1.560882 0.000000 16 C 5.026574 5.057884 3.890902 2.586398 1.481530 17 C 5.719051 5.739039 4.980642 3.820039 2.454194 18 C 6.263780 5.854416 5.294663 4.365485 2.817868 19 C 5.707059 4.907974 4.480966 3.867358 2.423163 20 C 4.783795 3.852636 3.153200 2.665935 1.471835 21 C 5.472013 4.789832 2.596755 1.469787 1.577284 22 C 6.610819 6.175820 3.881169 2.616053 2.671885 23 C 8.507180 8.406348 6.082097 4.783935 4.869878 24 C 8.797547 8.378413 6.036682 4.829441 4.723299 25 C 10.196600 9.648357 7.316122 6.184784 5.964256 26 C 11.282987 10.873937 8.500925 7.331649 7.179938 27 C 12.574875 12.065489 9.705324 8.582914 8.358583 28 C 12.881700 12.164960 9.877310 8.846299 8.505880 29 C 11.953048 11.092757 8.887767 7.932501 7.518610 30 C 10.587879 9.788083 7.558134 6.561160 6.185756 31 C 14.280697 13.503671 11.239644 10.244332 9.867927 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445236 34 H 5.138996 5.499962 4.171090 2.766607 2.224232 35 H 7.326274 6.901951 6.326201 5.358626 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280009 9.329193 7.023241 5.722631 5.843323 38 H 11.212589 10.991852 8.604108 7.386367 7.348666 39 H 13.428761 13.007781 10.623950 9.478300 9.295967 40 H 12.381856 11.370853 9.270634 8.414842 7.923533 41 H 9.910554 8.973169 6.840442 5.934970 5.484308 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138882 4.660645 4.591145 3.875186 23 C 4.716148 5.576509 6.321735 6.624443 6.135231 24 C 4.820873 5.567774 6.005770 6.185742 5.770229 25 C 6.076414 6.648204 6.898220 7.102486 6.836215 26 C 7.140192 7.693617 8.057530 8.377708 8.136443 27 C 8.348505 8.798919 9.029608 9.349453 9.199788 28 C 8.633523 8.990510 8.995584 9.219228 9.149835 29 C 7.788484 8.125200 7.983471 8.086741 8.024923 30 C 6.478341 6.915367 6.869596 6.946785 6.785784 31 C 9.999544 10.284673 10.206433 10.434251 10.433362 32 H 5.545084 6.156679 6.827329 6.427623 5.617481 33 H 5.554091 6.156220 6.029393 4.912746 3.902634 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382175 3.706150 2.727277 37 H 5.538455 6.342153 7.176936 7.585796 7.140506 38 H 7.184660 7.807626 8.355342 8.744827 8.444609 39 H 9.206348 9.654365 9.957152 10.338449 10.192668 40 H 8.290672 8.543326 8.221545 8.237910 8.248059 41 H 5.939013 6.356934 6.161953 6.097076 5.930188 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705478 4.230375 32 H 6.297428 7.325428 9.051927 9.463197 10.891765 33 H 5.004944 6.456868 8.791493 8.601551 9.775744 34 H 2.958483 3.054352 4.257485 4.664573 6.008182 35 H 4.881895 5.286494 6.702435 6.299585 7.006748 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949407 6.155285 5.899379 4.635143 3.406685 41 H 4.468927 3.733061 4.043134 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348504 43 H 3.087604 4.117348 6.093126 6.141652 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615063 12.741049 11.366028 33 H 11.059412 12.181470 12.161586 11.015814 9.766566 34 H 6.925898 8.205633 8.662973 7.960917 6.633994 35 H 8.109444 8.965410 8.855009 7.866475 6.880022 36 H 6.272932 7.337075 7.316463 6.227058 4.935387 37 H 2.908880 4.244457 5.283869 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615434 9.730298 9.748833 8.657912 7.388595 43 H 8.523322 9.739226 9.983625 9.070097 7.753121 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059083 5.528207 6.130948 0.000000 35 H 9.979558 7.856908 7.020263 4.186049 0.000000 36 H 8.635645 6.863088 4.858800 3.969499 5.130489 37 H 6.626124 9.746418 9.768503 4.951928 7.499818 38 H 4.586281 11.770459 11.275071 6.809459 8.467463 39 H 2.674206 14.048227 13.162650 8.982811 9.873115 40 H 2.674191 13.215147 11.196186 8.583234 8.042660 41 H 4.599868 10.737714 8.880596 6.245284 6.215798 42 H 11.057460 5.194264 2.568160 4.799964 6.248133 43 H 11.346105 4.809641 3.514661 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626200 2.241145 0.000000 39 H 8.338179 4.694479 2.459336 0.000000 40 H 6.546301 6.338286 4.959182 4.301983 0.000000 41 H 4.127239 4.792608 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849665 10.700989 8.920939 43 H 3.241992 6.968882 8.559680 10.612477 9.504693 41 42 43 41 H 0.000000 42 H 6.565847 0.000000 43 H 7.118294 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967285831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000019 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3213 3105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2139 1794. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000125 -0.000000200 -0.000001047 2 9 0.000000242 0.000001467 -0.000000049 3 9 0.000000259 0.000001300 0.000001021 4 8 0.000000089 0.000000864 -0.000000832 5 1 0.000000122 0.000001277 -0.000000891 6 7 0.000000401 0.000002559 0.000000106 7 7 0.000000246 0.000001920 -0.000000514 8 7 0.000000252 0.000001582 -0.000000028 9 7 -0.000000117 -0.000000677 0.000000020 10 7 -0.000000499 -0.000003687 0.000000648 11 6 0.000000361 0.000002498 -0.000000391 12 6 0.000000280 0.000001951 0.000000318 13 6 0.000000138 0.000000973 -0.000000028 14 6 0.000000096 0.000000751 -0.000000168 15 6 0.000000173 0.000000909 0.000000199 16 6 0.000000147 0.000001055 -0.000000105 17 6 0.000000158 0.000001270 0.000000179 18 6 0.000000258 0.000001262 0.000000855 19 6 0.000000241 0.000001224 0.000001123 20 6 0.000000202 0.000001072 0.000000801 21 6 0.000000056 0.000000243 0.000000033 22 6 -0.000000050 -0.000000212 -0.000000280 23 6 -0.000000177 -0.000000826 -0.000000983 24 6 -0.000000179 -0.000001043 -0.000000438 25 6 -0.000000256 -0.000001625 -0.000000199 26 6 -0.000000342 -0.000002029 -0.000000621 27 6 -0.000000425 -0.000002588 -0.000000368 28 6 -0.000000382 -0.000002697 0.000000242 29 6 -0.000000271 -0.000002273 0.000000610 30 6 -0.000000216 -0.000001793 0.000000403 31 6 -0.000000466 -0.000003264 0.000000482 32 1 0.000000368 0.000002816 -0.000000707 33 1 0.000000329 0.000001855 0.000000804 34 1 0.000000103 0.000000995 -0.000000585 35 1 0.000000239 0.000001106 0.000001077 36 1 0.000000026 0.000000049 0.000000454 37 1 -0.000000240 -0.000001023 -0.000001389 38 1 -0.000000357 -0.000001915 -0.000001060 39 1 -0.000000474 -0.000002867 -0.000000671 40 1 -0.000000280 -0.000002410 0.000001110 41 1 -0.000000166 -0.000001458 0.000000713 42 1 0.000000148 0.000000824 0.000000457 43 1 0.000000088 0.000000764 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000014 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 105 DE= 2.05D-11 DEPred=-1.14D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00007 0.00180 0.00332 0.00382 0.00767 Eigenvalues --- 0.01171 0.01520 0.01577 0.01702 0.01777 Eigenvalues --- 0.01817 0.01889 0.01991 0.02017 0.02085 Eigenvalues --- 0.02111 0.02147 0.02157 0.02164 0.02185 Eigenvalues --- 0.02206 0.02213 0.02238 0.02255 0.02378 Eigenvalues --- 0.02470 0.02522 0.02556 0.02563 0.02786 Eigenvalues --- 0.03260 0.03597 0.04209 0.05215 0.05716 Eigenvalues --- 0.05867 0.05937 0.06517 0.06736 0.07472 Eigenvalues --- 0.07946 0.08131 0.09180 0.10232 0.12515 Eigenvalues --- 0.12967 0.14541 0.15741 0.15903 0.15981 Eigenvalues --- 0.15999 0.16005 0.16014 0.16060 0.16237 Eigenvalues --- 0.16478 0.17024 0.18123 0.19841 0.21091 Eigenvalues --- 0.21993 0.22422 0.22779 0.22811 0.23753 Eigenvalues --- 0.23963 0.24270 0.24742 0.24836 0.24857 Eigenvalues --- 0.25133 0.25909 0.27164 0.27852 0.28635 Eigenvalues --- 0.29509 0.30217 0.30757 0.31820 0.32812 Eigenvalues --- 0.33256 0.34081 0.34385 0.34570 0.34987 Eigenvalues --- 0.35003 0.35154 0.35281 0.35375 0.35429 Eigenvalues --- 0.35474 0.35584 0.35652 0.35719 0.35932 Eigenvalues --- 0.36192 0.36320 0.37423 0.40032 0.42088 Eigenvalues --- 0.42552 0.43890 0.45608 0.45829 0.46405 Eigenvalues --- 0.46669 0.47613 0.47970 0.48902 0.49750 Eigenvalues --- 0.50131 0.51570 0.52116 0.52213 0.53685 Eigenvalues --- 0.55012 0.55413 0.56961 0.58991 0.61687 Eigenvalues --- 0.65070 0.67541 1.29895 Eigenvalue 1 is 6.82D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50321 0.49965 0.48029 0.47673 0.06242 D83 D90 D4 D99 D76 1 0.06180 0.05889 -0.04970 -0.04842 -0.04345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.92378553D-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: 0.78344 0.21656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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=-1.037710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646354 5.301156 7.296638 2 9 0 -1.111856 7.921393 3.842704 3 9 0 3.888654 9.620264 3.883429 4 8 0 3.115086 5.624583 4.903700 5 1 0 3.257130 5.387646 3.965590 6 7 0 5.256350 7.457107 0.950224 7 7 0 4.349508 6.053187 2.457966 8 7 0 4.951253 7.088507 3.082100 9 7 0 2.054183 7.542691 8.479313 10 7 0 -0.390744 9.413269 15.446693 11 6 0 4.555723 6.320178 1.180935 12 6 0 5.483438 7.914724 2.169789 13 6 0 4.939473 7.173651 4.534498 14 6 0 3.539704 6.927065 5.063235 15 6 0 2.419464 8.005466 4.927339 16 6 0 1.063557 7.509367 4.595178 17 6 0 0.117140 8.360182 4.154976 18 6 0 0.345662 9.791506 4.256680 19 6 0 1.633303 10.180022 4.202789 20 6 0 2.658823 9.344517 4.365248 21 6 0 3.075378 7.577889 6.296565 22 6 0 2.296031 6.917896 7.364741 23 6 0 1.008656 5.522739 8.872134 24 6 0 1.323606 6.765065 9.351146 25 6 0 0.953262 7.318338 10.667589 26 6 0 0.296692 6.535746 11.626987 27 6 0 -0.052205 7.069671 12.857097 28 6 0 0.257850 8.404612 13.144281 29 6 0 0.916814 9.196098 12.197413 30 6 0 1.260040 8.651450 10.969032 31 6 0 -0.101453 8.963281 14.419630 32 1 0 4.187702 5.672908 0.398142 33 1 0 6.011178 8.818573 2.437648 34 1 0 0.834437 6.458564 4.722427 35 1 0 -0.485745 10.427478 4.555543 36 1 0 3.702613 8.371883 6.689581 37 1 0 0.444486 4.734109 9.347985 38 1 0 0.058078 5.498487 11.419010 39 1 0 -0.559822 6.460578 13.596374 40 1 0 1.154663 10.228778 12.426646 41 1 0 1.769861 9.255005 10.227749 42 1 0 5.325958 8.148624 4.820312 43 1 0 5.584714 6.391747 4.943939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826292 4.926265 4.195811 0.000000 5 H 3.701076 5.052030 4.280261 0.977940 0.000000 6 N 7.612960 7.009711 3.892754 4.855216 4.167970 7 N 5.593330 5.935840 3.868898 2.772926 1.977161 8 N 5.646176 6.167131 2.860252 2.972004 2.558033 9 N 2.567007 5.627198 5.366912 4.194003 5.144414 10 N 9.353215 11.721700 12.331471 11.738811 12.701510 11 C 6.848697 6.462999 4.317294 4.051946 3.210960 12 C 6.916540 6.804160 2.896336 4.281134 3.816736 13 C 4.688314 6.136471 2.741173 2.421634 2.518680 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677576 3.695095 2.419884 2.480535 2.911980 16 C 3.537476 2.338462 3.597728 2.802921 3.116062 17 C 4.643940 1.341820 3.985707 4.126956 4.327975 18 C 5.576413 2.406877 3.566712 5.044957 5.287283 19 C 5.777145 3.573089 2.345619 4.841382 5.065565 20 C 5.095773 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865425 3.264344 2.399387 3.203693 22 C 1.743722 5.002544 4.686019 2.898316 3.849625 23 C 1.714043 5.961985 7.069036 4.493983 5.398894 24 C 2.543265 6.132821 6.680386 4.928476 5.885576 25 C 3.989074 7.155938 7.742107 6.384725 7.345215 26 C 4.700821 8.031132 9.076295 7.346846 8.293330 27 C 6.077126 9.116336 10.127320 8.681966 9.635342 28 C 6.764193 9.414294 10.021174 9.154208 10.116627 29 C 6.302413 8.691464 8.839349 8.413464 9.367193 30 C 4.985999 7.546087 7.619317 7.027900 7.980538 31 C 8.197745 10.676039 11.285572 10.585176 11.547823 32 H 7.361107 6.708652 5.274303 4.631727 3.697840 33 H 7.418469 7.315513 2.690371 4.966924 4.657322 34 H 2.936897 2.588790 4.475322 2.435107 2.754834 35 H 6.191819 2.679668 4.498744 6.012903 6.305320 36 H 3.745142 5.611307 3.076940 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260866 6.108049 38 H 4.422162 8.039877 9.404645 7.197949 8.111701 39 H 6.774817 9.877894 11.140640 9.474514 10.415004 40 H 7.130231 9.173068 8.990637 9.035296 9.972281 41 H 4.923371 7.131031 6.698739 6.582939 7.508866 42 H 5.270650 6.515581 2.260380 3.356441 3.554378 43 H 4.715428 6.956766 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142410 0.000000 10 N 15.680046 14.229096 13.668379 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595473 13 C 3.609401 2.432177 1.454939 4.901291 12.349215 14 C 4.488282 2.864764 2.437915 3.775626 11.377426 15 C 4.915899 3.692461 3.264303 3.600570 10.978888 16 C 5.555892 4.181580 4.192935 4.008610 11.112840 17 C 6.123516 5.110284 5.112422 4.808359 11.352084 18 C 6.363720 5.765517 5.467843 5.080043 11.220594 19 C 5.578522 5.239555 4.671424 5.041955 11.450330 20 C 4.687414 4.162811 3.462844 4.531853 11.493607 21 C 5.775343 4.322380 3.753823 2.410076 9.955273 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194636 7.251498 7.177756 2.308168 7.766555 24 C 9.301660 7.561665 7.250197 1.377874 6.863503 25 C 10.628405 8.974019 8.577668 2.459861 5.388406 26 C 11.808487 10.036390 9.746053 3.743069 4.831445 27 C 13.042411 11.338000 10.981143 4.881149 3.508998 28 C 13.212789 11.681960 11.180682 5.072637 2.595990 29 C 12.180103 10.794356 10.188600 4.225119 3.509229 30 C 10.852348 9.419874 8.847120 2.838787 4.832691 31 C 14.573933 13.090497 12.553255 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511151 34 H 5.897450 4.200934 4.476122 4.096010 11.191122 35 H 7.402235 6.849374 6.548336 5.492649 10.938683 36 H 6.015906 4.868408 4.027415 2.570607 9.722503 37 H 10.054409 8.028794 8.069414 3.351693 7.732165 38 H 11.851316 9.951100 9.796703 4.099394 5.634642 39 H 13.955143 12.179147 11.887649 5.847077 3.488646 40 H 12.498570 11.270189 10.563897 4.858563 3.489129 41 H 10.072761 8.790662 8.116358 2.463714 5.650720 42 H 3.932000 3.305297 2.070177 4.945700 12.132600 43 H 4.146392 2.796501 2.086430 5.127201 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630264 4.123136 2.682664 1.560882 0.000000 16 C 5.026575 5.057883 3.890902 2.586398 1.481530 17 C 5.719052 5.739037 4.980641 3.820039 2.454194 18 C 6.263780 5.854415 5.294663 4.365485 2.817868 19 C 5.707060 4.907973 4.480966 3.867359 2.423163 20 C 4.783797 3.852635 3.153200 2.665936 1.471834 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610820 6.175820 3.881169 2.616053 2.671886 23 C 8.507181 8.406348 6.082098 4.783935 4.869878 24 C 8.797548 8.378413 6.036682 4.829442 4.723300 25 C 10.196601 9.648356 7.316121 6.184784 5.964257 26 C 11.282988 10.873937 8.500925 7.331649 7.179938 27 C 12.574876 12.065489 9.705324 8.582915 8.358584 28 C 12.881701 12.164959 9.877308 8.846299 8.505882 29 C 11.953049 11.092755 8.887764 7.932500 7.518613 30 C 10.587880 9.788081 7.558131 6.561159 6.185759 31 C 14.280698 13.503670 11.239642 10.244331 9.867929 32 H 1.080353 3.137420 4.463948 4.874003 5.392691 33 H 3.152722 1.080370 2.872472 4.071817 4.445234 34 H 5.138997 5.499962 4.171090 2.766606 2.224232 35 H 7.326274 6.901949 6.326201 5.358627 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329193 7.023242 5.722631 5.843323 38 H 11.212590 10.991853 8.604110 7.386368 7.348665 39 H 13.428762 13.007782 10.623950 9.478300 9.295966 40 H 12.381857 11.370851 9.270630 8.414840 7.923537 41 H 9.910554 8.973167 6.840437 5.934968 5.484312 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650373 22 C 3.088578 4.138883 4.660646 4.591146 3.875186 23 C 4.716148 5.576510 6.321736 6.624444 6.135230 24 C 4.820875 5.567777 6.005772 6.185744 5.770230 25 C 6.076417 6.648209 6.898224 7.102488 6.836216 26 C 7.140193 7.693618 8.057530 8.377708 8.136443 27 C 8.348507 8.798922 9.029610 9.349454 9.199788 28 C 8.633527 8.990517 8.995590 9.219232 9.149837 29 C 7.788490 8.125210 7.983481 8.086748 8.024926 30 C 6.478347 6.915376 6.869606 6.946792 6.785787 31 C 9.999549 10.284680 10.206441 10.434256 10.433363 32 H 5.545086 6.156680 6.827330 6.427625 5.617483 33 H 5.554089 6.156217 6.029390 4.912743 3.902633 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727277 37 H 5.538455 6.342153 7.176937 7.585796 7.140505 38 H 7.184658 7.807624 8.355339 8.744825 8.444607 39 H 9.206348 9.654366 9.957152 10.338448 10.192667 40 H 8.290681 8.543339 8.221559 8.237918 8.248063 41 H 5.939021 6.356947 6.161967 6.097086 5.930192 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297429 7.325430 9.051929 9.463198 10.891767 33 H 5.004943 6.456867 8.791493 8.601550 9.775743 34 H 2.958483 3.054352 4.257486 4.664575 6.008185 35 H 4.881897 5.286496 6.702436 6.299589 7.006754 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298211 4.843579 2.718597 2.735297 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677196 2.147317 42 H 2.751394 4.143581 6.477008 6.201734 7.348503 43 H 3.087604 4.117348 6.093127 6.141651 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915175 13.234550 13.615065 12.741051 11.366030 33 H 11.059411 12.181469 12.161584 11.015810 9.766563 34 H 6.925898 8.205635 8.662977 7.960923 6.634000 35 H 8.109445 8.965413 8.855018 7.866489 6.880035 36 H 6.272932 7.337075 7.316462 6.227056 4.935385 37 H 2.908881 4.244457 5.283870 5.315231 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615434 9.730298 9.748831 8.657908 7.388591 43 H 8.523323 9.739225 9.983623 9.070092 7.753116 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059088 5.528208 6.130946 0.000000 35 H 9.979568 7.856909 7.020260 4.186049 0.000000 36 H 8.635643 6.863088 4.858800 3.969499 5.130491 37 H 6.626125 9.746420 9.768503 4.951928 7.499819 38 H 4.586281 11.770461 11.275071 6.809457 8.467460 39 H 2.674206 14.048229 13.162649 8.982811 9.873115 40 H 2.674191 13.215149 11.196182 8.583242 8.042678 41 H 4.599868 10.737716 8.880592 6.245291 6.215816 42 H 11.057458 5.194264 2.568160 4.799963 6.248133 43 H 11.346101 4.809640 3.514662 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626201 2.241144 0.000000 39 H 8.338179 4.694479 2.459336 0.000000 40 H 6.546298 6.338287 4.959182 4.301983 0.000000 41 H 4.127235 4.792608 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849667 10.700989 8.920933 43 H 3.241992 6.968883 8.559683 10.612479 9.504686 41 42 43 41 H 0.000000 42 H 6.565842 0.000000 43 H 7.118287 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965556126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2003 779. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000000212 -0.000001068 2 9 0.000000210 0.000001463 -0.000000059 3 9 0.000000229 0.000001265 0.000000992 4 8 0.000000069 0.000000837 -0.000000787 5 1 0.000000121 0.000001257 -0.000000927 6 7 0.000000377 0.000002536 0.000000156 7 7 0.000000216 0.000001914 -0.000000506 8 7 0.000000248 0.000001593 -0.000000034 9 7 -0.000000176 -0.000000689 0.000000073 10 7 -0.000000522 -0.000003695 0.000000639 11 6 0.000000329 0.000002481 -0.000000434 12 6 0.000000338 0.000001992 0.000000376 13 6 0.000000137 0.000000965 -0.000000000 14 6 0.000000120 0.000000867 -0.000000217 15 6 0.000000137 0.000000832 0.000000189 16 6 0.000000173 0.000001048 -0.000000107 17 6 0.000000172 0.000001270 0.000000203 18 6 0.000000249 0.000001267 0.000000849 19 6 0.000000233 0.000001213 0.000001115 20 6 0.000000280 0.000001131 0.000000823 21 6 0.000000077 0.000000234 0.000000015 22 6 -0.000000049 -0.000000217 -0.000000284 23 6 -0.000000180 -0.000000780 -0.000000954 24 6 -0.000000151 -0.000001035 -0.000000450 25 6 -0.000000252 -0.000001638 -0.000000193 26 6 -0.000000282 -0.000002010 -0.000000636 27 6 -0.000000402 -0.000002647 -0.000000388 28 6 -0.000000388 -0.000002691 0.000000240 29 6 -0.000000287 -0.000002253 0.000000563 30 6 -0.000000261 -0.000001822 0.000000376 31 6 -0.000000450 -0.000003232 0.000000516 32 1 0.000000353 0.000002820 -0.000000711 33 1 0.000000339 0.000001852 0.000000795 34 1 0.000000102 0.000001005 -0.000000589 35 1 0.000000239 0.000001114 0.000001094 36 1 0.000000036 0.000000058 0.000000453 37 1 -0.000000237 -0.000001020 -0.000001393 38 1 -0.000000336 -0.000001927 -0.000001042 39 1 -0.000000457 -0.000002877 -0.000000651 40 1 -0.000000308 -0.000002393 0.000001105 41 1 -0.000000192 -0.000001451 0.000000718 42 1 0.000000152 0.000000814 0.000000450 43 1 0.000000088 0.000000763 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000040 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 106 DE= -1.41D-11 DEPred=-1.04D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00017 0.00127 0.00272 0.00392 0.00778 Eigenvalues --- 0.01172 0.01491 0.01576 0.01649 0.01767 Eigenvalues --- 0.01817 0.01893 0.01998 0.02019 0.02085 Eigenvalues --- 0.02112 0.02149 0.02158 0.02179 0.02188 Eigenvalues --- 0.02206 0.02219 0.02237 0.02261 0.02376 Eigenvalues --- 0.02464 0.02523 0.02555 0.02560 0.02787 Eigenvalues --- 0.03267 0.03528 0.04329 0.05152 0.05673 Eigenvalues --- 0.05846 0.05940 0.06580 0.06729 0.07465 Eigenvalues --- 0.07893 0.08017 0.09158 0.09769 0.12244 Eigenvalues --- 0.12939 0.14244 0.15675 0.15890 0.15989 Eigenvalues --- 0.15997 0.16005 0.16016 0.16056 0.16204 Eigenvalues --- 0.16408 0.16977 0.18156 0.19504 0.21089 Eigenvalues --- 0.21960 0.22338 0.22788 0.22881 0.23742 Eigenvalues --- 0.23995 0.24217 0.24660 0.24814 0.24886 Eigenvalues --- 0.25129 0.25900 0.27409 0.27869 0.28490 Eigenvalues --- 0.29551 0.30004 0.30629 0.31724 0.32814 Eigenvalues --- 0.33199 0.34115 0.34272 0.34485 0.34931 Eigenvalues --- 0.35002 0.35127 0.35275 0.35375 0.35427 Eigenvalues --- 0.35470 0.35586 0.35651 0.35718 0.35925 Eigenvalues --- 0.36185 0.36284 0.37331 0.40099 0.42102 Eigenvalues --- 0.42551 0.43529 0.45479 0.45837 0.46570 Eigenvalues --- 0.46698 0.47441 0.47977 0.49341 0.49755 Eigenvalues --- 0.50032 0.51594 0.52085 0.52162 0.53378 Eigenvalues --- 0.54738 0.55358 0.56879 0.58930 0.61617 Eigenvalues --- 0.64992 0.67179 1.30014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.36983981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19938 0.80062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 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D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52024 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 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0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-6.251699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646361 5.301153 7.296640 2 9 0 -1.111856 7.921399 3.842716 3 9 0 3.888656 9.620262 3.883427 4 8 0 3.115086 5.624582 4.903699 5 1 0 3.257126 5.387646 3.965588 6 7 0 5.256347 7.457106 0.950222 7 7 0 4.349501 6.053189 2.457963 8 7 0 4.951251 7.088505 3.082098 9 7 0 2.054185 7.542690 8.479313 10 7 0 -0.390757 9.413273 15.446686 11 6 0 4.555716 6.320181 1.180932 12 6 0 5.483439 7.914721 2.169787 13 6 0 4.939474 7.173648 4.534495 14 6 0 3.539705 6.927063 5.063235 15 6 0 2.419467 8.005466 4.927341 16 6 0 1.063558 7.509369 4.595182 17 6 0 0.117142 8.360186 4.154984 18 6 0 0.345665 9.791509 4.256690 19 6 0 1.633307 10.180024 4.202795 20 6 0 2.658827 9.344517 4.365251 21 6 0 3.075383 7.577887 6.296566 22 6 0 2.296036 6.917894 7.364742 23 6 0 1.008662 5.522736 8.872135 24 6 0 1.323609 6.765064 9.351146 25 6 0 0.953263 7.318337 10.667588 26 6 0 0.296698 6.535744 11.626988 27 6 0 -0.052202 7.069670 12.857097 28 6 0 0.257845 8.404613 13.144277 29 6 0 0.916804 9.196101 12.197407 30 6 0 1.260033 8.651452 10.969028 31 6 0 -0.101462 8.963284 14.419625 32 1 0 4.187691 5.672914 0.398139 33 1 0 6.011183 8.818568 2.437646 34 1 0 0.834437 6.458566 4.722431 35 1 0 -0.485739 10.427482 4.555557 36 1 0 3.702619 8.371880 6.689582 37 1 0 0.444493 4.734106 9.347987 38 1 0 0.058090 5.498482 11.419014 39 1 0 -0.559816 6.460575 13.596376 40 1 0 1.154646 10.228783 12.426637 41 1 0 1.769849 9.255008 10.227743 42 1 0 5.325961 8.148621 4.820310 43 1 0 5.584715 6.391742 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826292 4.926266 4.195811 0.000000 5 H 3.701075 5.052030 4.280259 0.977940 0.000000 6 N 7.612960 7.009715 3.892752 4.855217 4.167971 7 N 5.593328 5.935838 3.868894 2.772925 1.977161 8 N 5.646175 6.167133 2.860250 2.972004 2.558033 9 N 2.567007 5.627190 5.366913 4.194003 5.144414 10 N 9.353215 11.721681 12.331471 11.738811 12.701509 11 C 6.848697 6.463000 4.317290 4.051946 3.210960 12 C 6.916541 6.804165 2.896337 4.281135 3.816737 13 C 4.688313 6.136472 2.741173 2.421634 2.518681 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677578 3.695095 2.419885 2.480535 2.911979 16 C 3.537478 2.338462 3.597728 2.802922 3.116061 17 C 4.643942 1.341820 3.985707 4.126957 4.327975 18 C 5.576415 2.406877 3.566712 5.044957 5.287283 19 C 5.777147 3.573089 2.345619 4.841382 5.065564 20 C 5.095775 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865424 3.264345 2.399387 3.203693 22 C 1.743722 5.002542 4.686021 2.898316 3.849624 23 C 1.714043 5.961983 7.069038 4.493982 5.398893 24 C 2.543265 6.132814 6.680387 4.928475 5.885576 25 C 3.989074 7.155927 7.742108 6.384725 7.345214 26 C 4.700821 8.031125 9.076296 7.346846 8.293330 27 C 6.077126 9.116325 10.127321 8.681966 9.635341 28 C 6.764193 9.414278 10.021175 9.154209 10.116626 29 C 6.302412 8.691444 8.839349 8.413464 9.367193 30 C 4.985999 7.546069 7.619317 7.027900 7.980538 31 C 8.197744 10.676022 11.285572 10.585177 11.547822 32 H 7.361106 6.708650 5.274298 4.631726 3.697840 33 H 7.418470 7.315519 2.690375 4.966925 4.657323 34 H 2.936899 2.588791 4.475322 2.435107 2.754833 35 H 6.191821 2.679668 4.498744 6.012903 6.305320 36 H 3.745141 5.611306 3.076942 3.328997 4.065004 37 H 2.444188 6.548975 8.099271 5.260866 6.108048 38 H 4.422162 8.039876 9.404647 7.197948 8.111700 39 H 6.774817 9.877886 11.140641 9.474514 10.415004 40 H 7.130231 9.173045 8.990636 9.035297 9.972281 41 H 4.923371 7.131011 6.698738 6.582940 7.508866 42 H 5.270649 6.515582 2.260381 3.356441 3.554379 43 H 4.715425 6.956766 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680046 14.229095 13.668381 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412545 12 C 1.322241 2.198673 1.340958 7.190849 14.595475 13 C 3.609401 2.432177 1.454939 4.901292 12.349218 14 C 4.488283 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692458 3.264302 3.600568 10.978884 16 C 5.555893 4.181577 4.192936 4.008606 11.112831 17 C 6.123519 5.110282 5.112423 4.808353 11.352070 18 C 6.363722 5.765515 5.467844 5.080037 11.220579 19 C 5.578524 5.239553 4.671424 5.041951 11.450320 20 C 4.687414 4.162807 3.462843 4.531851 11.493602 21 C 5.775343 4.322379 3.753823 2.410076 9.955273 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251496 7.177756 2.308168 7.766555 24 C 9.301660 7.561664 7.250198 1.377874 6.863503 25 C 10.628406 8.974018 8.577669 2.459861 5.388406 26 C 11.808487 10.036389 9.746054 3.743068 4.831445 27 C 13.042411 11.337999 10.981144 4.881149 3.508998 28 C 13.212789 11.681959 11.180683 5.072637 2.595990 29 C 12.180104 10.794355 10.188601 4.225120 3.509229 30 C 10.852348 9.419873 8.847122 2.838787 4.832691 31 C 14.573933 13.090496 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168217 33 H 2.153088 3.226285 2.128824 7.333991 14.511155 34 H 5.897451 4.200931 4.476123 4.096006 11.191114 35 H 7.402238 6.849372 6.548337 5.492641 10.938662 36 H 6.015907 4.868407 4.027415 2.570608 9.722505 37 H 10.054409 8.028793 8.069414 3.351693 7.732165 38 H 11.851316 9.951098 9.796702 4.099393 5.634642 39 H 13.955143 12.179146 11.887649 5.847077 3.488646 40 H 12.498570 11.270189 10.563900 4.858563 3.489129 41 H 10.072761 8.790661 8.116360 2.463714 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132604 43 H 4.146392 2.796502 2.086430 5.127204 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682663 1.560882 0.000000 16 C 5.026573 5.057885 3.890902 2.586398 1.481530 17 C 5.719051 5.739041 4.980642 3.820039 2.454194 18 C 6.263780 5.854419 5.294663 4.365485 2.817868 19 C 5.707058 4.907976 4.480966 3.867358 2.423162 20 C 4.783794 3.852637 3.153200 2.665935 1.471835 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671885 23 C 8.507180 8.406349 6.082098 4.783935 4.869878 24 C 8.797547 8.378414 6.036683 4.829442 4.723299 25 C 10.196599 9.648358 7.316122 6.184785 5.964255 26 C 11.282987 10.873938 8.500926 7.331649 7.179937 27 C 12.574875 12.065490 9.705326 8.582915 8.358582 28 C 12.881700 12.164961 9.877311 8.846299 8.505879 29 C 11.953047 11.092758 8.887768 7.932501 7.518608 30 C 10.587879 9.788083 7.558135 6.561160 6.185755 31 C 14.280697 13.503672 11.239645 10.244332 9.867926 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138996 5.499964 4.171090 2.766607 2.224232 35 H 7.326274 6.901953 6.326201 5.358626 3.800607 36 H 5.939905 4.879433 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023242 5.722631 5.843323 38 H 11.212589 10.991853 8.604109 7.386367 7.348666 39 H 13.428761 13.007783 10.623951 9.478300 9.295965 40 H 12.381855 11.370854 9.270635 8.414841 7.923532 41 H 9.910553 8.973170 6.840442 5.934969 5.484306 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063567 3.637935 2.650373 22 C 3.088577 4.138881 4.660644 4.591144 3.875186 23 C 4.716147 5.576508 6.321734 6.624442 6.135231 24 C 4.820872 5.567771 6.005766 6.185740 5.770228 25 C 6.076411 6.648200 6.898215 7.102482 6.836213 26 C 7.140190 7.693612 8.057524 8.377705 8.136442 27 C 8.348502 8.798914 9.029602 9.349448 9.199786 28 C 8.633520 8.990504 8.995577 9.219223 9.149833 29 C 7.788480 8.125195 7.983464 8.086736 8.024920 30 C 6.478338 6.915362 6.869591 6.946781 6.785782 31 C 9.999541 10.284667 10.206426 10.434246 10.433359 32 H 5.545083 6.156678 6.827328 6.427622 5.617479 33 H 5.554094 6.156224 6.029397 4.912750 3.902637 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727277 37 H 5.538454 6.342152 7.176935 7.585795 7.140506 38 H 7.184658 7.807622 8.355338 8.744824 8.444607 39 H 9.206345 9.654360 9.957145 10.338444 10.192666 40 H 8.290669 8.543320 8.221538 8.237904 8.248056 41 H 5.939010 6.356929 6.161948 6.097072 5.930186 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705479 4.230375 32 H 6.297428 7.325428 9.051927 9.463196 10.891765 33 H 5.004945 6.456869 8.791494 8.601552 9.775745 34 H 2.958482 3.054351 4.257485 4.664572 6.008180 35 H 4.881895 5.286493 6.702433 6.299581 7.006742 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201736 7.348505 43 H 3.087604 4.117348 6.093127 6.141653 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615062 12.741047 11.366027 33 H 11.059413 12.181471 12.161588 11.015815 9.766567 34 H 6.925895 8.205630 8.662970 7.960914 6.633992 35 H 8.109437 8.965402 8.855000 7.866467 6.880015 36 H 6.272932 7.337076 7.316463 6.227058 4.935387 37 H 2.908881 4.244457 5.283870 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615435 9.730299 9.748834 8.657913 7.388595 43 H 8.523325 9.739228 9.983628 9.070099 7.753123 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059080 5.528206 6.130950 0.000000 35 H 9.979548 7.856907 7.020267 4.186049 0.000000 36 H 8.635645 6.863087 4.858802 3.969499 5.130488 37 H 6.626124 9.746419 9.768504 4.951928 7.499816 38 H 4.586281 11.770460 11.275072 6.809457 8.467457 39 H 2.674206 14.048227 13.162651 8.982808 9.873107 40 H 2.674191 13.215146 11.196187 8.583231 8.042652 41 H 4.599868 10.737712 8.880597 6.245281 6.215792 42 H 11.057461 5.194264 2.568160 4.799964 6.248133 43 H 11.346107 4.809641 3.514660 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626201 2.241145 0.000000 39 H 8.338179 4.694479 2.459336 0.000000 40 H 6.546301 6.338286 4.959182 4.301983 0.000000 41 H 4.127238 4.792608 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849666 10.700990 8.920939 43 H 3.241992 6.968882 8.559682 10.612480 9.504695 41 42 43 41 H 0.000000 42 H 6.565848 0.000000 43 H 7.118295 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967847288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2218 164. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000098 -0.000000123 -0.000001053 2 9 0.000000218 0.000001451 -0.000000074 3 9 0.000000275 0.000001293 0.000001017 4 8 0.000000076 0.000000860 -0.000000801 5 1 0.000000133 0.000001278 -0.000000881 6 7 0.000000394 0.000002554 0.000000145 7 7 0.000000266 0.000001872 -0.000000533 8 7 0.000000233 0.000001608 -0.000000047 9 7 -0.000000064 -0.000000686 -0.000000065 10 7 -0.000000486 -0.000003700 0.000000660 11 6 0.000000360 0.000002464 -0.000000390 12 6 0.000000281 0.000002014 0.000000333 13 6 0.000000140 0.000000968 -0.000000013 14 6 0.000000093 0.000000726 -0.000000198 15 6 0.000000125 0.000000913 0.000000214 16 6 0.000000142 0.000001060 -0.000000102 17 6 0.000000214 0.000001282 0.000000211 18 6 0.000000230 0.000001213 0.000000837 19 6 0.000000252 0.000001240 0.000001096 20 6 0.000000208 0.000001074 0.000000849 21 6 0.000000018 0.000000230 0.000000051 22 6 -0.000000050 -0.000000215 -0.000000298 23 6 -0.000000205 -0.000000850 -0.000001013 24 6 -0.000000183 -0.000001066 -0.000000412 25 6 -0.000000257 -0.000001616 -0.000000193 26 6 -0.000000376 -0.000002034 -0.000000560 27 6 -0.000000404 -0.000002493 -0.000000354 28 6 -0.000000382 -0.000002699 0.000000259 29 6 -0.000000306 -0.000002338 0.000000686 30 6 -0.000000225 -0.000001735 0.000000432 31 6 -0.000000440 -0.000003289 0.000000360 32 1 0.000000377 0.000002811 -0.000000711 33 1 0.000000322 0.000001863 0.000000798 34 1 0.000000110 0.000001020 -0.000000588 35 1 0.000000239 0.000001119 0.000001073 36 1 0.000000036 0.000000049 0.000000445 37 1 -0.000000250 -0.000001029 -0.000001372 38 1 -0.000000372 -0.000001935 -0.000001076 39 1 -0.000000473 -0.000002869 -0.000000695 40 1 -0.000000264 -0.000002426 0.000001100 41 1 -0.000000152 -0.000001460 0.000000708 42 1 0.000000154 0.000000835 0.000000458 43 1 0.000000091 0.000000764 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000031 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 107 DE= 4.55D-13 DEPred=-6.25D-12 R=-7.27D-02 Trust test=-7.27D-02 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00004 0.00181 0.00286 0.00381 0.00750 Eigenvalues --- 0.01163 0.01524 0.01579 0.01709 0.01794 Eigenvalues --- 0.01819 0.01896 0.01990 0.02022 0.02084 Eigenvalues --- 0.02110 0.02148 0.02157 0.02172 0.02186 Eigenvalues --- 0.02206 0.02214 0.02232 0.02257 0.02385 Eigenvalues --- 0.02464 0.02521 0.02552 0.02574 0.02795 Eigenvalues --- 0.03253 0.03635 0.04248 0.05228 0.05756 Eigenvalues --- 0.05872 0.05953 0.06537 0.06730 0.07479 Eigenvalues --- 0.08020 0.08257 0.09182 0.10251 0.12552 Eigenvalues --- 0.13011 0.14649 0.15736 0.15912 0.15989 Eigenvalues --- 0.16003 0.16008 0.16026 0.16061 0.16243 Eigenvalues --- 0.16516 0.17142 0.18161 0.19923 0.21087 Eigenvalues --- 0.21951 0.22474 0.22763 0.22847 0.23667 Eigenvalues --- 0.23979 0.24283 0.24731 0.24886 0.24960 Eigenvalues --- 0.25148 0.25926 0.27294 0.27899 0.28665 Eigenvalues --- 0.29602 0.30390 0.30942 0.31912 0.32844 Eigenvalues --- 0.33274 0.34116 0.34414 0.34623 0.35003 Eigenvalues --- 0.35007 0.35187 0.35297 0.35375 0.35429 Eigenvalues --- 0.35470 0.35587 0.35664 0.35727 0.35936 Eigenvalues --- 0.36202 0.36323 0.37545 0.40057 0.42080 Eigenvalues --- 0.42552 0.43604 0.45775 0.45867 0.46566 Eigenvalues --- 0.46884 0.47628 0.48027 0.49182 0.50000 Eigenvalues --- 0.50215 0.51653 0.52120 0.52265 0.53975 Eigenvalues --- 0.55264 0.55776 0.57107 0.59130 0.62026 Eigenvalues --- 0.65199 0.68149 1.29922 Eigenvalue 1 is 4.22D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50364 0.50065 0.47951 0.47653 0.06278 D92 D90 D4 D99 D24 1 0.06209 0.05912 -0.05029 -0.04793 -0.04486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.75892994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63029 0.36971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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0.06233 D54 3.06664 -0.00000 -0.00000 -0.00000 -0.00000 3.06664 D55 -2.48407 -0.00000 -0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52024 D57 1.22964 -0.00000 -0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 -0.00000 -0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000011 0.000004 NO Predicted change in Energy=-6.609048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646345 5.301160 7.296635 2 9 0 -1.111856 7.921391 3.842695 3 9 0 3.888653 9.620265 3.883428 4 8 0 3.115084 5.624584 4.903701 5 1 0 3.257131 5.387646 3.965592 6 7 0 5.256354 7.457104 0.950227 7 7 0 4.349513 6.053185 2.457969 8 7 0 4.951254 7.088507 3.082103 9 7 0 2.054180 7.542693 8.479313 10 7 0 -0.390734 9.413263 15.446699 11 6 0 4.555730 6.320174 1.180938 12 6 0 5.483439 7.914724 2.169792 13 6 0 4.939472 7.173653 4.534501 14 6 0 3.539702 6.927066 5.063236 15 6 0 2.419462 8.005467 4.927337 16 6 0 1.063555 7.509367 4.595173 17 6 0 0.117139 8.360181 4.154968 18 6 0 0.345660 9.791505 4.256672 19 6 0 1.633301 10.180022 4.202782 20 6 0 2.658821 9.344518 4.365245 21 6 0 3.075374 7.577892 6.296565 22 6 0 2.296027 6.917899 7.364740 23 6 0 1.008649 5.522743 8.872131 24 6 0 1.323603 6.765067 9.351145 25 6 0 0.953261 7.318339 10.667590 26 6 0 0.296694 6.535746 11.626988 27 6 0 -0.052200 7.069669 12.857100 28 6 0 0.257855 8.404609 13.144285 29 6 0 0.916817 9.196097 12.197417 30 6 0 1.260040 8.651450 10.969034 31 6 0 -0.101445 8.963277 14.419636 32 1 0 4.187712 5.672902 0.398146 33 1 0 6.011176 8.818574 2.437651 34 1 0 0.834436 6.458564 4.722423 35 1 0 -0.485748 10.427478 4.555533 36 1 0 3.702608 8.371886 6.689581 37 1 0 0.444478 4.734114 9.347982 38 1 0 0.058079 5.498486 11.419011 39 1 0 -0.559816 6.460575 13.596377 40 1 0 1.154667 10.228776 12.426650 41 1 0 1.769859 9.255006 10.227750 42 1 0 5.325956 8.148627 4.820314 43 1 0 5.584713 6.391749 4.943943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826292 4.926265 4.195811 0.000000 5 H 3.701075 5.052031 4.280261 0.977940 0.000000 6 N 7.612959 7.009710 3.892754 4.855216 4.167970 7 N 5.593330 5.935841 3.868900 2.772926 1.977161 8 N 5.646176 6.167131 2.860252 2.972004 2.558033 9 N 2.567007 5.627204 5.366913 4.194002 5.144414 10 N 9.353215 11.721716 12.331474 11.738810 12.701510 11 C 6.848697 6.463000 4.317296 4.051946 3.210959 12 C 6.916540 6.804158 2.896336 4.281134 3.816735 13 C 4.688315 6.136471 2.741173 2.421634 2.518680 14 C 3.349095 4.910742 2.960918 1.379207 1.911671 15 C 3.677575 3.695095 2.419884 2.480535 2.911981 16 C 3.537473 2.338462 3.597728 2.802921 3.116063 17 C 4.643937 1.341820 3.985707 4.126956 4.327976 18 C 5.576411 2.406877 3.566712 5.044957 5.287284 19 C 5.777143 3.573089 2.345619 4.841382 5.065565 20 C 5.095772 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865426 3.264344 2.399387 3.203693 22 C 1.743723 5.002546 4.686019 2.898316 3.849625 23 C 1.714043 5.961987 7.069036 4.493982 5.398894 24 C 2.543265 6.132827 6.680387 4.928475 5.885576 25 C 3.989074 7.155947 7.742109 6.384724 7.345215 26 C 4.700821 8.031142 9.076296 7.346845 8.293330 27 C 6.077126 9.116348 10.127322 8.681965 9.635341 28 C 6.764193 9.414308 10.021177 9.154208 10.116627 29 C 6.302413 8.691477 8.839351 8.413463 9.367193 30 C 4.985999 7.546098 7.619319 7.027899 7.980539 31 C 8.197744 10.676054 11.285574 10.585176 11.547823 32 H 7.361106 6.708654 5.274306 4.631727 3.697840 33 H 7.418469 7.315509 2.690369 4.966923 4.657321 34 H 2.936894 2.588790 4.475322 2.435106 2.754835 35 H 6.191816 2.679668 4.498744 6.012903 6.305321 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260866 6.108048 38 H 4.422162 8.039887 9.404646 7.197947 8.111700 39 H 6.774817 9.877907 11.140642 9.474513 10.415003 40 H 7.130231 9.173082 8.990640 9.035296 9.972282 41 H 4.923372 7.131041 6.698741 6.582939 7.508867 42 H 5.270651 6.515581 2.260379 3.356441 3.554378 43 H 4.715430 6.956765 3.797976 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613907 6.142409 0.000000 10 N 15.680047 14.229096 13.668378 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190847 14.595472 13 C 3.609401 2.432176 1.454939 4.901289 12.349211 14 C 4.488282 2.864765 2.437915 3.775626 11.377425 15 C 4.915899 3.692462 3.264303 3.600572 10.978892 16 C 5.555891 4.181582 4.192935 4.008614 11.112848 17 C 6.123515 5.110286 5.112422 4.808365 11.352097 18 C 6.363719 5.765519 5.467843 5.080049 11.220609 19 C 5.578522 5.239558 4.671424 5.041959 11.450341 20 C 4.687415 4.162813 3.462844 4.531856 11.493613 21 C 5.775343 4.322381 3.753823 2.410076 9.955273 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194635 7.251497 7.177755 2.308168 7.766555 24 C 9.301659 7.561665 7.250197 1.377874 6.863503 25 C 10.628405 8.974019 8.577667 2.459861 5.388406 26 C 11.808486 10.036389 9.746052 3.743069 4.831445 27 C 13.042411 11.338000 10.981142 4.881149 3.508998 28 C 13.212789 11.681960 11.180680 5.072637 2.595990 29 C 12.180104 10.794356 10.188599 4.225120 3.509229 30 C 10.852349 9.419875 8.847120 2.838787 4.832691 31 C 14.573933 13.090497 12.553253 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168222 33 H 2.153088 3.226285 2.128824 7.333987 14.511149 34 H 5.897449 4.200935 4.476122 4.096014 11.191130 35 H 7.402235 6.849376 6.548336 5.492656 10.938701 36 H 6.015906 4.868408 4.027415 2.570606 9.722502 37 H 10.054408 8.028794 8.069414 3.351693 7.732165 38 H 11.851315 9.951098 9.796701 4.099393 5.634642 39 H 13.955143 12.179147 11.887647 5.847077 3.488646 40 H 12.498571 11.270191 10.563897 4.858563 3.489129 41 H 10.072762 8.790664 8.116358 2.463714 5.650720 42 H 3.932000 3.305297 2.070177 4.945699 12.132597 43 H 4.146392 2.796500 2.086430 5.127199 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630265 4.123135 2.682664 1.560882 0.000000 16 C 5.026576 5.057881 3.890901 2.586398 1.481530 17 C 5.719053 5.739036 4.980641 3.820039 2.454194 18 C 6.263782 5.854413 5.294662 4.365485 2.817868 19 C 5.707062 4.907972 4.480966 3.867359 2.423163 20 C 4.783798 3.852635 3.153200 2.665936 1.471835 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610820 6.175820 3.881168 2.616053 2.671886 23 C 8.507181 8.406347 6.082098 4.783935 4.869878 24 C 8.797548 8.378412 6.036681 4.829441 4.723301 25 C 10.196601 9.648356 7.316119 6.184784 5.964260 26 C 11.282988 10.873935 8.500923 7.331649 7.179941 27 C 12.574876 12.065487 9.705321 8.582914 8.358587 28 C 12.881702 12.164959 9.877306 8.846299 8.505886 29 C 11.953050 11.092755 8.887762 7.932500 7.518617 30 C 10.587881 9.788081 7.558129 6.561159 6.185762 31 C 14.280699 13.503669 11.239639 10.244331 9.867933 32 H 1.080353 3.137420 4.463947 4.874003 5.392693 33 H 3.152722 1.080370 2.872472 4.071816 4.445232 34 H 5.138997 5.499960 4.171090 2.766606 2.224232 35 H 7.326276 6.901948 6.326201 5.358627 3.800607 36 H 5.939906 4.879431 2.758617 2.181523 2.210482 37 H 9.280010 9.329193 7.023242 5.722631 5.843323 38 H 11.212589 10.991851 8.604107 7.386367 7.348667 39 H 13.428762 13.007780 10.623947 9.478300 9.295970 40 H 12.381859 11.370851 9.270628 8.414841 7.923541 41 H 9.910556 8.973167 6.840436 5.934969 5.484315 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901812 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591147 3.875186 23 C 4.716149 5.576511 6.321737 6.624444 6.135231 24 C 4.820879 5.567782 6.005777 6.185747 5.770231 25 C 6.076422 6.648216 6.898232 7.102494 6.836219 26 C 7.140198 7.693626 8.057539 8.377715 8.136446 27 C 8.348514 8.798932 9.029621 9.349461 9.199792 28 C 8.633535 8.990528 8.995602 9.219241 9.149842 29 C 7.788497 8.125221 7.983493 8.086757 8.024931 30 C 6.478353 6.915385 6.869616 6.946799 6.785791 31 C 9.999557 10.284693 10.206454 10.434266 10.433369 32 H 5.545087 6.156682 6.827333 6.427628 5.617485 33 H 5.554087 6.156214 6.029387 4.912740 3.902630 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706151 2.727277 37 H 5.538455 6.342153 7.176937 7.585796 7.140505 38 H 7.184663 7.807631 8.355347 8.744830 8.444609 39 H 9.206355 9.654376 9.957163 10.338456 10.192672 40 H 8.290688 8.543350 8.221572 8.237928 8.248069 41 H 5.939027 6.356955 6.161977 6.097093 5.930197 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705479 4.230375 32 H 6.297430 7.325430 9.051928 9.463199 10.891768 33 H 5.004942 6.456866 8.791492 8.601549 9.775741 34 H 2.958483 3.054354 4.257486 4.664579 6.008190 35 H 4.881897 5.286498 6.702437 6.299595 7.006764 36 H 1.085501 2.132696 4.487601 3.914775 4.949084 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348501 43 H 3.087604 4.117347 6.093126 6.141649 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615067 12.741053 11.366032 33 H 11.059410 12.181467 12.161582 11.015809 9.766562 34 H 6.925904 8.205641 8.662984 7.960929 6.634006 35 H 8.109456 8.965426 8.855033 7.866504 6.880047 36 H 6.272930 7.337074 7.316461 6.227055 4.935384 37 H 2.908880 4.244457 5.283870 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615432 9.730295 9.748828 8.657906 7.388589 43 H 8.523319 9.739220 9.983617 9.070087 7.753113 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059095 5.528209 6.130944 0.000000 35 H 9.979584 7.856912 7.020257 4.186049 0.000000 36 H 8.635642 6.863089 4.858799 3.969499 5.130491 37 H 6.626124 9.746419 9.768502 4.951928 7.499819 38 H 4.586281 11.770461 11.275069 6.809461 8.467469 39 H 2.674206 14.048230 13.162647 8.982817 9.873129 40 H 2.674191 13.215152 11.196181 8.583248 8.042694 41 H 4.599868 10.737718 8.880591 6.245297 6.215827 42 H 11.057455 5.194264 2.568160 4.799963 6.248133 43 H 11.346096 4.809639 3.514663 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626200 2.241144 0.000000 39 H 8.338178 4.694479 2.459336 0.000000 40 H 6.546297 6.338287 4.959182 4.301983 0.000000 41 H 4.127234 4.792608 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849665 10.700986 8.920931 43 H 3.241992 6.968883 8.559679 10.612473 9.504682 41 42 43 41 H 0.000000 42 H 6.565840 0.000000 43 H 7.118283 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963930550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2143 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2005 1917. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000140 -0.000001029 2 9 0.000000235 0.000001470 -0.000000043 3 9 0.000000283 0.000001279 0.000000985 4 8 0.000000070 0.000000806 -0.000000819 5 1 0.000000108 0.000001282 -0.000000889 6 7 0.000000359 0.000002511 0.000000164 7 7 0.000000207 0.000001942 -0.000000542 8 7 0.000000278 0.000001557 -0.000000037 9 7 -0.000000131 -0.000000661 -0.000000045 10 7 -0.000000526 -0.000003692 0.000000608 11 6 0.000000325 0.000002484 -0.000000460 12 6 0.000000347 0.000002021 0.000000377 13 6 0.000000177 0.000000976 -0.000000013 14 6 0.000000103 0.000000791 -0.000000207 15 6 0.000000127 0.000000877 0.000000187 16 6 0.000000141 0.000001041 -0.000000148 17 6 0.000000185 0.000001318 0.000000198 18 6 0.000000246 0.000001225 0.000000867 19 6 0.000000250 0.000001165 0.000001148 20 6 0.000000182 0.000001150 0.000000798 21 6 0.000000056 0.000000244 0.000000119 22 6 -0.000000065 -0.000000234 -0.000000297 23 6 -0.000000191 -0.000000866 -0.000000968 24 6 -0.000000172 -0.000001050 -0.000000443 25 6 -0.000000241 -0.000001625 -0.000000197 26 6 -0.000000345 -0.000002043 -0.000000552 27 6 -0.000000408 -0.000002627 -0.000000405 28 6 -0.000000379 -0.000002701 0.000000194 29 6 -0.000000294 -0.000002283 0.000000585 30 6 -0.000000221 -0.000001750 0.000000414 31 6 -0.000000451 -0.000003226 0.000000560 32 1 0.000000346 0.000002823 -0.000000713 33 1 0.000000353 0.000001847 0.000000795 34 1 0.000000107 0.000001000 -0.000000585 35 1 0.000000247 0.000001113 0.000001091 36 1 0.000000044 0.000000061 0.000000439 37 1 -0.000000244 -0.000001029 -0.000001378 38 1 -0.000000347 -0.000001930 -0.000001056 39 1 -0.000000469 -0.000002875 -0.000000668 40 1 -0.000000296 -0.000002397 0.000001100 41 1 -0.000000175 -0.000001455 0.000000711 42 1 0.000000168 0.000000837 0.000000455 43 1 0.000000075 0.000000766 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 108 DE= -2.91D-11 DEPred=-6.61D-12 R= 4.40D+00 Trust test= 4.40D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00010 0.00094 0.00244 0.00423 0.00786 Eigenvalues --- 0.01140 0.01511 0.01580 0.01660 0.01756 Eigenvalues --- 0.01819 0.01901 0.02002 0.02022 0.02085 Eigenvalues --- 0.02112 0.02148 0.02158 0.02177 0.02190 Eigenvalues --- 0.02206 0.02221 0.02242 0.02271 0.02384 Eigenvalues --- 0.02473 0.02523 0.02561 0.02572 0.02809 Eigenvalues --- 0.03302 0.03537 0.04366 0.05148 0.05691 Eigenvalues --- 0.05824 0.05954 0.06604 0.06724 0.07459 Eigenvalues --- 0.07759 0.07993 0.09158 0.09841 0.12210 Eigenvalues --- 0.12932 0.14376 0.15732 0.15896 0.15996 Eigenvalues --- 0.16004 0.16010 0.16016 0.16058 0.16211 Eigenvalues --- 0.16428 0.17019 0.18161 0.19591 0.21090 Eigenvalues --- 0.21958 0.22299 0.22828 0.22938 0.23736 Eigenvalues --- 0.24006 0.24220 0.24651 0.24849 0.24927 Eigenvalues --- 0.25163 0.25885 0.27418 0.27920 0.28462 Eigenvalues --- 0.29485 0.29962 0.30757 0.31684 0.32813 Eigenvalues --- 0.33224 0.34141 0.34280 0.34482 0.34966 Eigenvalues --- 0.35003 0.35129 0.35281 0.35373 0.35429 Eigenvalues --- 0.35472 0.35590 0.35661 0.35727 0.35928 Eigenvalues --- 0.36176 0.36281 0.37360 0.40147 0.42111 Eigenvalues --- 0.42552 0.43716 0.45621 0.45847 0.46582 Eigenvalues --- 0.46901 0.47531 0.48030 0.49388 0.50055 Eigenvalues --- 0.50626 0.51676 0.52027 0.52258 0.53423 Eigenvalues --- 0.54954 0.55365 0.56900 0.58992 0.61598 Eigenvalues --- 0.64954 0.67253 1.30036 Eigenvalue 1 is 9.61D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49910 0.49346 0.47990 0.47427 0.06263 D78 D83 D76 D77 D75 1 -0.06101 0.06063 -0.06048 -0.05808 -0.05755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.77384933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61259 0.38741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 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2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00000 0.00000 2.03198 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 0.00000 -0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 -0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 -0.00000 0.00000 -0.00000 2.10011 A32 2.08539 0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 -0.00000 -0.00000 0.00000 0.00000 2.07427 A36 2.08171 0.00000 -0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 0.00000 -0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 A39 2.18092 0.00000 0.00000 0.00000 0.00000 2.18092 A40 2.15348 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52024 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00001 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20643 D60 -2.55847 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00001 0.00002 -0.11291 D76 3.01543 0.00000 0.00000 0.00001 0.00002 3.01545 D77 1.20662 0.00000 0.00000 0.00001 0.00001 1.20664 D78 -1.94821 0.00000 0.00000 0.00001 0.00001 -1.94819 D79 -2.73020 0.00000 0.00000 0.00001 0.00001 -2.73019 D80 0.39815 0.00000 0.00000 0.00001 0.00001 0.39817 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 0.00000 -0.00000 0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05914 0.00000 0.00000 -0.00000 -0.00000 -3.05914 D86 0.08377 0.00000 0.00000 -0.00000 -0.00000 0.08377 D87 0.08870 0.00000 0.00000 -0.00000 -0.00000 0.08870 D88 -3.05158 0.00000 0.00000 -0.00000 -0.00000 -3.05158 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 0.00000 0.00000 0.00000 0.01191 D91 0.00489 0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000021 0.000004 NO Predicted change in Energy=-1.476823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646378 5.301146 7.296644 2 9 0 -1.111859 7.921401 3.842740 3 9 0 3.888654 9.620260 3.883419 4 8 0 3.115089 5.624579 4.903697 5 1 0 3.257122 5.387648 3.965584 6 7 0 5.256347 7.457107 0.950217 7 7 0 4.349488 6.053197 2.457957 8 7 0 4.951249 7.088506 3.082092 9 7 0 2.054190 7.542688 8.479312 10 7 0 -0.390776 9.413281 15.446674 11 6 0 4.555704 6.320188 1.180926 12 6 0 5.483445 7.914718 2.169782 13 6 0 4.939477 7.173647 4.534490 14 6 0 3.539709 6.927061 5.063233 15 6 0 2.419472 8.005463 4.927344 16 6 0 1.063560 7.509367 4.595191 17 6 0 0.117141 8.360186 4.155002 18 6 0 0.345666 9.791509 4.256712 19 6 0 1.633308 10.180022 4.202808 20 6 0 2.658828 9.344515 4.365253 21 6 0 3.075391 7.577884 6.296567 22 6 0 2.296045 6.917891 7.364744 23 6 0 1.008675 5.522731 8.872138 24 6 0 1.323615 6.765061 9.351146 25 6 0 0.953264 7.318337 10.667586 26 6 0 0.296695 6.535746 11.626984 27 6 0 -0.052210 7.069674 12.857091 28 6 0 0.257836 8.404618 13.144270 29 6 0 0.916798 9.196104 12.197401 30 6 0 1.260033 8.651452 10.969024 31 6 0 -0.101477 8.963291 14.419615 32 1 0 4.187671 5.672926 0.398132 33 1 0 6.011198 8.818559 2.437642 34 1 0 0.834440 6.458564 4.722438 35 1 0 -0.485735 10.427482 4.555590 36 1 0 3.702628 8.371877 6.689582 37 1 0 0.444508 4.734099 9.347991 38 1 0 0.058087 5.498484 11.419011 39 1 0 -0.559827 6.460581 13.596369 40 1 0 1.154640 10.228786 12.426630 41 1 0 1.769852 9.255007 10.227740 42 1 0 5.325964 8.148620 4.820304 43 1 0 5.584719 6.391741 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944128 5.281374 0.000000 4 O 2.826291 4.926268 4.195811 0.000000 5 H 3.701073 5.052029 4.280256 0.977940 0.000000 6 N 7.612962 7.009729 3.892748 4.855218 4.167973 7 N 5.593325 5.935834 3.868882 2.772923 1.977160 8 N 5.646174 6.167137 2.860246 2.972004 2.558035 9 N 2.567007 5.627174 5.366917 4.194004 5.144413 10 N 9.353215 11.721645 12.331473 11.738812 12.701508 11 C 6.848696 6.463003 4.317279 4.051946 3.210960 12 C 6.916543 6.804181 2.896339 4.281137 3.816740 13 C 4.688310 6.136475 2.741174 2.421634 2.518683 14 C 3.349094 4.910744 2.960919 1.379207 1.911670 15 C 3.677579 3.695095 2.419885 2.480534 2.911975 16 C 3.537480 2.338462 3.597728 2.802922 3.116057 17 C 4.643943 1.341820 3.985707 4.126958 4.327972 18 C 5.576415 2.406878 3.566712 5.044958 5.287280 19 C 5.777146 3.573088 2.345619 4.841381 5.065560 20 C 5.095777 4.064032 1.349322 3.786293 4.021752 21 C 2.868060 4.865422 3.264350 2.399388 3.203692 22 C 1.743723 5.002535 4.686025 2.898316 3.849623 23 C 1.714043 5.961973 7.069041 4.493982 5.398892 24 C 2.543265 6.132797 6.680391 4.928476 5.885575 25 C 3.989074 7.155903 7.742112 6.384725 7.345213 26 C 4.700822 8.031098 9.076299 7.346847 8.293329 27 C 6.077126 9.116295 10.127324 8.681967 9.635341 28 C 6.764193 9.414246 10.021178 9.154209 10.116625 29 C 6.302412 8.691414 8.839352 8.413465 9.367191 30 C 4.985999 7.546044 7.619321 7.027900 7.980536 31 C 8.197745 10.675987 11.285574 10.585178 11.547821 32 H 7.361105 6.708650 5.274285 4.631726 3.697840 33 H 7.418474 7.315541 2.690388 4.966928 4.657327 34 H 2.936903 2.588791 4.475321 2.435107 2.754828 35 H 6.191818 2.679670 4.498744 6.012902 6.305316 36 H 3.745141 5.611303 3.076949 3.328998 4.065005 37 H 2.444188 6.548966 8.099275 5.260866 6.108046 38 H 4.422162 8.039850 9.404650 7.197950 8.111701 39 H 6.774818 9.877854 11.140644 9.474515 10.415004 40 H 7.130231 9.173015 8.990639 9.035297 9.972279 41 H 4.923371 7.130988 6.698742 6.582940 7.508864 42 H 5.270647 6.515583 2.260385 3.356441 3.554380 43 H 4.715422 6.956768 3.797979 2.586353 2.717180 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613902 6.142411 0.000000 10 N 15.680047 14.229092 13.668383 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412542 12 C 1.322241 2.198673 1.340958 7.190853 14.595480 13 C 3.609401 2.432177 1.454939 4.901294 12.349223 14 C 4.488284 2.864759 2.437915 3.775627 11.377427 15 C 4.915902 3.692449 3.264301 3.600565 10.978878 16 C 5.555900 4.181570 4.192937 4.008597 11.112815 17 C 6.123532 5.110276 5.112427 4.808338 11.352042 18 C 6.363736 5.765509 5.467847 5.080020 11.220546 19 C 5.578532 5.239544 4.671424 5.041940 11.450298 20 C 4.687418 4.162798 3.462841 4.531848 11.493594 21 C 5.775345 4.322375 3.753822 2.410076 9.955273 22 C 7.085216 5.388959 5.041857 1.300434 8.874885 23 C 9.194638 7.251493 7.177755 2.308168 7.766555 24 C 9.301662 7.561661 7.250198 1.377874 6.863503 25 C 10.628407 8.974014 8.577670 2.459861 5.388406 26 C 11.808489 10.036387 9.746055 3.743069 4.831445 27 C 13.042413 11.337997 10.981146 4.881149 3.508998 28 C 13.212790 11.681956 11.180684 5.072637 2.595990 29 C 12.180104 10.794351 10.188602 4.225119 3.509229 30 C 10.852349 9.419869 8.847122 2.838787 4.832691 31 C 14.573934 13.090493 12.553258 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564649 16.168211 33 H 2.153088 3.226285 2.128824 7.333998 14.511164 34 H 5.897457 4.200924 4.476123 4.096000 11.191102 35 H 7.402253 6.849366 6.548339 5.492618 10.938617 36 H 6.015908 4.868404 4.027415 2.570610 9.722507 37 H 10.054410 8.028790 8.069413 3.351693 7.732165 38 H 11.851319 9.951097 9.796705 4.099394 5.634642 39 H 13.955146 12.179144 11.887651 5.847077 3.488646 40 H 12.498570 11.270184 10.563900 4.858563 3.489129 41 H 10.072761 8.790656 8.116359 2.463714 5.650720 42 H 3.931999 3.305297 2.070177 4.945704 12.132609 43 H 4.146390 2.796507 2.086430 5.127208 12.455679 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622932 1.516484 0.000000 15 C 4.630258 4.123144 2.682662 1.560880 0.000000 16 C 5.026572 5.057895 3.890902 2.586399 1.481530 17 C 5.719053 5.739056 4.980643 3.820040 2.454194 18 C 6.263781 5.854434 5.294663 4.365484 2.817868 19 C 5.707056 4.907989 4.480966 3.867356 2.423161 20 C 4.783788 3.852645 3.153199 2.665935 1.471835 21 C 5.472012 4.789837 2.596755 1.469787 1.577284 22 C 6.610818 6.175824 3.881169 2.616053 2.671884 23 C 8.507179 8.406352 6.082098 4.783935 4.869878 24 C 8.797545 8.378417 6.036685 4.829442 4.723296 25 C 10.196597 9.648362 7.316125 6.184785 5.964251 26 C 11.282986 10.873942 8.500930 7.331651 7.179933 27 C 12.574873 12.065494 9.705330 8.582916 8.358577 28 C 12.881697 12.164965 9.877315 8.846300 8.505873 29 C 11.953044 11.092761 8.887771 7.932501 7.518603 30 C 10.587876 9.788087 7.558137 6.561160 6.185750 31 C 14.280694 13.503676 11.239650 10.244333 9.867919 32 H 1.080353 3.137420 4.463948 4.874000 5.392682 33 H 3.152722 1.080371 2.872472 4.071824 4.445249 34 H 5.138994 5.499971 4.171090 2.766607 2.224232 35 H 7.326277 6.901969 6.326200 5.358623 3.800606 36 H 5.939904 4.879436 2.758617 2.181523 2.210482 37 H 9.280009 9.329196 7.023242 5.722631 5.843323 38 H 11.212589 10.991858 8.604113 7.386369 7.348662 39 H 13.428760 13.007787 10.623956 9.478302 9.295960 40 H 12.381851 11.370857 9.270638 8.414841 7.923526 41 H 9.910549 8.973173 6.840444 5.934969 5.484302 42 H 4.145062 2.665479 1.087030 2.177596 2.911983 43 H 3.901816 3.166321 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635685 3.734908 4.063562 3.637932 2.650374 22 C 3.088573 4.138874 4.660635 4.591139 3.875185 23 C 4.716144 5.576500 6.321725 6.624437 6.135231 24 C 4.820864 5.567757 6.005750 6.185729 5.770226 25 C 6.076400 6.648180 6.898192 7.102468 6.836209 26 C 7.140178 7.693591 8.057500 8.377689 8.136437 27 C 8.348489 8.798889 9.029574 9.349431 9.199780 28 C 8.633506 8.990479 8.995547 9.219204 9.149826 29 C 7.788467 8.125170 7.983435 8.086718 8.024914 30 C 6.478326 6.915340 6.869565 6.946765 6.785776 31 C 9.999526 10.284640 10.206394 10.434225 10.433351 32 H 5.545078 6.156676 6.827326 6.427616 5.617471 33 H 5.554108 6.156244 6.029420 4.912770 3.902652 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390894 4.382169 3.706146 2.727278 37 H 5.538452 6.342145 7.176927 7.585791 7.140506 38 H 7.184647 7.807603 8.355316 8.744810 8.444603 39 H 9.206331 9.654335 9.957117 10.338426 10.192660 40 H 8.290655 8.543295 8.221509 8.237885 8.248049 41 H 5.938999 6.356910 6.161924 6.097057 5.930181 42 H 4.315948 5.255399 5.274475 4.259531 2.958183 43 H 4.670287 5.864434 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792416 29 C 6.488297 5.517894 4.955753 3.765188 2.422328 30 C 5.126395 4.131512 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297425 7.325426 9.051925 9.463193 10.891761 33 H 5.004951 6.456874 8.791499 8.601559 9.775753 34 H 2.958483 3.054350 4.257482 4.664566 6.008171 35 H 4.881887 5.286481 6.702420 6.299558 7.006711 36 H 1.085501 2.132697 4.487602 3.914777 4.949088 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298211 4.843579 2.718597 2.735297 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949405 6.155285 5.899379 4.635143 3.406685 41 H 4.468925 3.733060 4.043134 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201738 7.348509 43 H 3.087604 4.117349 6.093127 6.141657 7.420865 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915170 13.234544 13.615057 12.741042 11.366021 33 H 11.059421 12.181479 12.161595 11.015822 9.766574 34 H 6.925886 8.205620 8.662959 7.960904 6.633983 35 H 8.109404 8.965364 8.854959 7.866427 6.879980 36 H 6.272934 7.337078 7.316466 6.227060 4.935389 37 H 2.908881 4.244458 5.283870 5.315231 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730304 9.748839 8.657917 7.388599 43 H 8.523332 9.739237 9.983636 9.070106 7.753128 31 32 33 34 35 31 C 0.000000 32 H 15.027484 0.000000 33 H 13.451893 4.168916 0.000000 34 H 10.059068 5.528201 6.130961 0.000000 35 H 9.979504 7.856907 7.020290 4.186049 0.000000 36 H 8.635647 6.863085 4.858807 3.969499 5.130479 37 H 6.626125 9.746417 9.768509 4.951926 7.499805 38 H 4.586281 11.770458 11.275080 6.809448 8.467427 39 H 2.674206 14.048224 13.162659 8.982797 9.873068 40 H 2.674191 13.215139 11.196194 8.583221 8.042610 41 H 4.599868 10.737707 8.880604 6.245273 6.215759 42 H 11.057467 5.194264 2.568159 4.799964 6.248130 43 H 11.346116 4.809645 3.514653 4.755909 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626203 2.241145 0.000000 39 H 8.338182 4.694480 2.459336 0.000000 40 H 6.546303 6.338287 4.959182 4.301983 0.000000 41 H 4.127239 4.792609 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849671 10.700996 8.920943 43 H 3.241992 6.968882 8.559690 10.612489 9.504702 41 42 43 41 H 0.000000 42 H 6.565850 0.000000 43 H 7.118299 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277758 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972479913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000024 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1187 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3112 2928. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000147 -0.000000122 -0.000001102 2 9 0.000000106 0.000001415 -0.000000103 3 9 0.000000200 0.000001287 0.000001053 4 8 0.000000069 0.000000984 -0.000000740 5 1 0.000000192 0.000001264 -0.000000850 6 7 0.000000414 0.000002595 0.000000014 7 7 0.000000336 0.000001842 -0.000000491 8 7 0.000000384 0.000001540 -0.000000027 9 7 -0.000000066 -0.000000654 0.000000014 10 7 -0.000000457 -0.000003674 0.000000753 11 6 0.000000490 0.000002574 -0.000000355 12 6 0.000000021 0.000001989 0.000000232 13 6 0.000000044 0.000001028 -0.000000057 14 6 0.000000139 0.000000470 -0.000000122 15 6 0.000000026 0.000001210 0.000000188 16 6 0.000000186 0.000001023 -0.000000063 17 6 0.000000376 0.000001275 0.000000272 18 6 0.000000074 0.000001160 0.000000725 19 6 0.000000344 0.000001505 0.000001074 20 6 0.000000292 0.000000763 0.000001004 21 6 0.000000020 0.000000200 -0.000000043 22 6 -0.000000087 -0.000000293 -0.000000296 23 6 -0.000000225 -0.000000837 -0.000001055 24 6 -0.000000107 -0.000001031 -0.000000396 25 6 -0.000000251 -0.000001596 -0.000000217 26 6 -0.000000392 -0.000002057 -0.000000552 27 6 -0.000000381 -0.000002417 -0.000000288 28 6 -0.000000374 -0.000002641 0.000000349 29 6 -0.000000358 -0.000002370 0.000000771 30 6 -0.000000239 -0.000001721 0.000000421 31 6 -0.000000435 -0.000003402 0.000000114 32 1 0.000000406 0.000002798 -0.000000687 33 1 0.000000315 0.000001837 0.000000802 34 1 0.000000105 0.000001078 -0.000000598 35 1 0.000000221 0.000001115 0.000001036 36 1 0.000000015 0.000000027 0.000000443 37 1 -0.000000237 -0.000001020 -0.000001379 38 1 -0.000000366 -0.000001929 -0.000001081 39 1 -0.000000452 -0.000002871 -0.000000709 40 1 -0.000000260 -0.000002444 0.000001087 41 1 -0.000000164 -0.000001471 0.000000699 42 1 0.000000150 0.000000810 0.000000459 43 1 0.000000072 0.000000759 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000094 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 92 109 DE= 4.46D-11 DEPred=-1.48D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00006 0.00158 0.00302 0.00475 0.00683 Eigenvalues --- 0.01131 0.01481 0.01579 0.01705 0.01804 Eigenvalues --- 0.01821 0.01909 0.01980 0.02018 0.02085 Eigenvalues --- 0.02114 0.02149 0.02158 0.02177 0.02187 Eigenvalues --- 0.02206 0.02218 0.02247 0.02279 0.02371 Eigenvalues --- 0.02470 0.02522 0.02570 0.02586 0.02828 Eigenvalues --- 0.03264 0.03626 0.04298 0.05222 0.05755 Eigenvalues --- 0.05874 0.05961 0.06523 0.06724 0.07461 Eigenvalues --- 0.07944 0.08080 0.09175 0.10104 0.12505 Eigenvalues --- 0.12946 0.14517 0.15769 0.15867 0.15989 Eigenvalues --- 0.16003 0.16010 0.16020 0.16061 0.16183 Eigenvalues --- 0.16494 0.17057 0.18151 0.19857 0.21072 Eigenvalues --- 0.21939 0.22344 0.22775 0.22935 0.23633 Eigenvalues --- 0.23969 0.24280 0.24724 0.24875 0.24940 Eigenvalues --- 0.25154 0.25907 0.27380 0.27911 0.28634 Eigenvalues --- 0.29609 0.30289 0.30889 0.31859 0.32901 Eigenvalues --- 0.33302 0.34173 0.34429 0.34701 0.34977 Eigenvalues --- 0.35003 0.35151 0.35286 0.35374 0.35428 Eigenvalues --- 0.35471 0.35588 0.35659 0.35727 0.35933 Eigenvalues --- 0.36192 0.36344 0.37705 0.40115 0.42127 Eigenvalues --- 0.42555 0.43535 0.45819 0.46065 0.46600 Eigenvalues --- 0.46820 0.47487 0.47991 0.49319 0.50096 Eigenvalues --- 0.50287 0.51638 0.52007 0.52231 0.53709 Eigenvalues --- 0.55210 0.55358 0.57054 0.58973 0.61760 Eigenvalues --- 0.65062 0.68005 1.30037 Eigenvalue 1 is 6.30D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49680 0.49258 0.47519 0.47097 -0.06272 D92 D83 D90 D75 D80 1 0.06182 0.05995 0.05762 -0.05648 -0.05314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.70674053D-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: 0.97950 0.02050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 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3.06664 -0.00000 -0.00000 -0.00001 -0.00001 3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00001 -0.00001 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00002 -0.00002 1.22964 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20643 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83369 D68 0.50814 0.00000 -0.00000 -0.00000 -0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 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D90 0.01191 -0.00000 -0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.726543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646301 5.301181 7.296620 2 9 0 -1.111857 7.921373 3.842642 3 9 0 3.888644 9.620272 3.883428 4 8 0 3.115079 5.624590 4.903705 5 1 0 3.257139 5.387646 3.965599 6 7 0 5.256381 7.457094 0.950243 7 7 0 4.349540 6.053176 2.457986 8 7 0 4.951260 7.088510 3.082119 9 7 0 2.054166 7.542700 8.479312 10 7 0 -0.390672 9.413240 15.446733 11 6 0 4.555767 6.320157 1.180956 12 6 0 5.483447 7.914727 2.169806 13 6 0 4.939465 7.173664 4.534515 14 6 0 3.539690 6.927074 5.063238 15 6 0 2.419448 8.005471 4.927325 16 6 0 1.063547 7.509363 4.595149 17 6 0 0.117133 8.360171 4.154928 18 6 0 0.345645 9.791497 4.256627 19 6 0 1.633286 10.180019 4.202751 20 6 0 2.658807 9.344520 4.365230 21 6 0 3.075350 7.577904 6.296560 22 6 0 2.296000 6.917912 7.364734 23 6 0 1.008613 5.522759 8.872120 24 6 0 1.323584 6.765076 9.351143 25 6 0 0.953257 7.318341 10.667595 26 6 0 0.296688 6.535748 11.626991 27 6 0 -0.052190 7.069664 12.857111 28 6 0 0.257884 8.404599 13.144304 29 6 0 0.916847 9.196087 12.197437 30 6 0 1.260054 8.651446 10.969047 31 6 0 -0.101399 8.963259 14.419663 32 1 0 4.187767 5.672875 0.398164 33 1 0 6.011168 8.818586 2.437665 34 1 0 0.834431 6.458560 4.722400 35 1 0 -0.485768 10.427466 4.555476 36 1 0 3.702578 8.371902 6.689578 37 1 0 0.444435 4.734133 9.347969 38 1 0 0.058060 5.498493 11.419007 39 1 0 -0.559806 6.460570 13.596387 40 1 0 1.154710 10.228761 12.426677 41 1 0 1.769874 9.255002 10.227765 42 1 0 5.325940 8.148642 4.820328 43 1 0 5.584706 6.391766 4.943967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138366 0.000000 3 F 5.944118 5.281376 0.000000 4 O 2.826295 4.926262 4.195813 0.000000 5 H 3.701078 5.052031 4.280265 0.977940 0.000000 6 N 7.612959 7.009706 3.892764 4.855214 4.167967 7 N 5.593333 5.935848 3.868912 2.772926 1.977161 8 N 5.646178 6.167126 2.860256 2.972003 2.558031 9 N 2.567007 5.627239 5.366915 4.194001 5.144415 10 N 9.353216 11.721805 12.331482 11.738808 12.701511 11 C 6.848698 6.463005 4.317310 4.051945 3.210958 12 C 6.916540 6.804150 2.896339 4.281132 3.816733 13 C 4.688320 6.136469 2.741173 2.421635 2.518679 14 C 3.349097 4.910741 2.960918 1.379206 1.911671 15 C 3.677567 3.695095 2.419885 2.480535 2.911984 16 C 3.537459 2.338462 3.597729 2.802920 3.116065 17 C 4.643921 1.341820 3.985708 4.126954 4.327977 18 C 5.576397 2.406877 3.566712 5.044956 5.287286 19 C 5.777133 3.573090 2.345619 4.841383 5.065568 20 C 5.095764 4.064032 1.349323 3.786294 4.021760 21 C 2.868061 4.865427 3.264341 2.399387 3.203694 22 C 1.743723 5.002556 4.686018 2.898316 3.849626 23 C 1.714043 5.961996 7.069035 4.493984 5.398896 24 C 2.543265 6.132860 6.680388 4.928475 5.885578 25 C 3.989075 7.155999 7.742112 6.384723 7.345216 26 C 4.700821 8.031193 9.076299 7.346843 8.293331 27 C 6.077126 9.116411 10.127327 8.681963 9.635342 28 C 6.764194 9.414384 10.021183 9.154206 10.116628 29 C 6.302413 8.691556 8.839359 8.413462 9.367195 30 C 4.985999 7.546166 7.619325 7.027898 7.980541 31 C 8.197745 10.676138 11.285582 10.585173 11.547824 32 H 7.361107 6.708665 5.274323 4.631726 3.697839 33 H 7.418468 7.315493 2.690360 4.966921 4.657318 34 H 2.936881 2.588790 4.475323 2.435105 2.754836 35 H 6.191801 2.679668 4.498744 6.012902 6.305323 36 H 3.745144 5.611311 3.076935 3.328997 4.065004 37 H 2.444188 6.548982 8.099268 5.260868 6.108051 38 H 4.422162 8.039923 9.404648 7.197946 8.111700 39 H 6.774817 9.877968 11.140646 9.474511 10.415004 40 H 7.130232 9.173169 8.990649 9.035295 9.972284 41 H 4.923371 7.131110 6.698748 6.582939 7.508869 42 H 5.270655 6.515578 2.260375 3.356441 3.554377 43 H 4.715441 6.956764 3.797975 2.586356 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613909 6.142405 0.000000 10 N 15.680049 14.229097 13.668369 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811442 15.412555 12 C 1.322241 2.198673 1.340958 7.190844 14.595465 13 C 3.609401 2.432176 1.454939 4.901281 12.349193 14 C 4.488282 2.864767 2.437914 3.775624 11.377422 15 C 4.915901 3.692471 3.264303 3.600583 10.978913 16 C 5.555891 4.181590 4.192933 4.008636 11.112893 17 C 6.123514 5.110294 5.112419 4.808395 11.352167 18 C 6.363720 5.765528 5.467842 5.080079 11.220683 19 C 5.578525 5.239568 4.671424 5.041982 11.450393 20 C 4.687419 4.162824 3.462845 4.531868 11.493640 21 C 5.775344 4.322384 3.753822 2.410075 9.955272 22 C 7.085215 5.388967 5.041856 1.300434 8.874885 23 C 9.194636 7.251500 7.177755 2.308168 7.766555 24 C 9.301661 7.561667 7.250194 1.377874 6.863503 25 C 10.628407 8.974021 8.577663 2.459861 5.388406 26 C 11.808487 10.036390 9.746047 3.743069 4.831445 27 C 13.042412 11.338001 10.981135 4.881149 3.508998 28 C 13.212791 11.681962 11.180673 5.072637 2.595990 29 C 12.180108 10.794358 10.188592 4.225120 3.509229 30 C 10.852352 9.419878 8.847114 2.838787 4.832691 31 C 14.573936 13.090498 12.553245 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564663 16.168236 33 H 2.153088 3.226285 2.128823 7.333980 14.511135 34 H 5.897446 4.200940 4.476119 4.096036 11.191173 35 H 7.402235 6.849385 6.548335 5.492690 10.938793 36 H 6.015907 4.868410 4.027414 2.570600 9.722492 37 H 10.054409 8.028797 8.069414 3.351693 7.732165 38 H 11.851315 9.951099 9.796697 4.099394 5.634642 39 H 13.955144 12.179147 11.887641 5.847077 3.488646 40 H 12.498575 11.270193 10.563889 4.858563 3.489129 41 H 10.072766 8.790667 8.116352 2.463714 5.650720 42 H 3.932001 3.305298 2.070177 4.945689 12.132574 43 H 4.146391 2.796495 2.086429 5.127184 12.455623 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058680 3.622926 1.516484 0.000000 15 C 4.630273 4.123134 2.682664 1.560883 0.000000 16 C 5.026582 5.057876 3.890900 2.586398 1.481530 17 C 5.719060 5.739029 4.980639 3.820039 2.454194 18 C 6.263791 5.854407 5.294662 4.365485 2.817868 19 C 5.707073 4.907968 4.480966 3.867360 2.423163 20 C 4.783809 3.852633 3.153200 2.665936 1.471835 21 C 5.472017 4.789830 2.596755 1.469787 1.577283 22 C 6.610823 6.175818 3.881166 2.616053 2.671888 23 C 8.507183 8.406346 6.082097 4.783935 4.869879 24 C 8.797552 8.378409 6.036674 4.829440 4.723310 25 C 10.196606 9.648352 7.316108 6.184782 5.964273 26 C 11.282991 10.873931 8.500913 7.331647 7.179952 27 C 12.574881 12.065483 9.705309 8.582912 8.358602 28 C 12.881708 12.164953 9.877290 8.846296 8.505904 29 C 11.953057 11.092750 8.887745 7.932498 7.518637 30 C 10.587888 9.788077 7.558115 6.561157 6.185781 31 C 14.280706 13.503663 11.239622 10.244328 9.867953 32 H 1.080353 3.137420 4.463947 4.874006 5.392704 33 H 3.152722 1.080371 2.872473 4.071813 4.445224 34 H 5.139001 5.499955 4.171088 2.766605 2.224232 35 H 7.326285 6.901942 6.326201 5.358627 3.800608 36 H 5.939908 4.879430 2.758615 2.181523 2.210482 37 H 9.280012 9.329192 7.023243 5.722631 5.843322 38 H 11.212591 10.991848 8.604100 7.386365 7.348675 39 H 13.428765 13.007775 10.623935 9.478297 9.295983 40 H 12.381867 11.370845 9.270610 8.414838 7.923564 41 H 9.910564 8.973163 6.840421 5.934967 5.484335 42 H 4.145063 2.665481 1.087030 2.177595 2.911982 43 H 3.901807 3.166328 1.093322 2.117279 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088586 4.138893 4.660655 4.591152 3.875189 23 C 4.716153 5.576518 6.321742 6.624448 6.135231 24 C 4.820898 5.567809 6.005803 6.185765 5.770241 25 C 6.076451 6.648259 6.898275 7.102524 6.836235 26 C 7.140225 7.693666 8.057578 8.377742 8.136460 27 C 8.348546 8.798981 9.029671 9.349496 9.199810 28 C 8.633574 8.990588 8.995665 9.219286 9.149865 29 C 7.788539 8.125285 7.983561 8.086806 8.024957 30 C 6.478391 6.915442 6.869676 6.946842 6.785814 31 C 9.999600 10.284759 10.206524 10.434315 10.433395 32 H 5.545098 6.156695 6.827348 6.427643 5.617500 33 H 5.554076 6.156200 6.029372 4.912727 3.902619 34 H 1.082993 2.110133 3.400635 3.841544 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477800 4.390901 4.382179 3.706153 2.727277 37 H 5.538457 6.342157 7.176938 7.585797 7.140504 38 H 7.184681 7.807659 8.355374 8.744849 8.444619 39 H 9.206385 9.654423 9.957210 10.338489 10.192689 40 H 8.290734 8.543421 8.221649 8.237984 8.248099 41 H 5.939067 6.357014 6.162040 6.097139 5.930222 42 H 4.315944 5.255395 5.274473 4.259530 2.958181 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100864 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404358 3.778537 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488297 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297434 7.325435 9.051933 9.463206 10.891777 33 H 5.004937 6.456861 8.791488 8.601542 9.775733 34 H 2.958484 3.054361 4.257493 4.664599 6.008218 35 H 4.881899 5.286506 6.702444 6.299625 7.006815 36 H 1.085501 2.132694 4.487600 3.914771 4.949078 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843579 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677195 2.147317 42 H 2.751392 4.143578 6.477005 6.201725 7.348489 43 H 3.087604 4.117344 6.093126 6.141638 7.420833 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915183 13.234561 13.615079 12.741067 11.366044 33 H 11.059401 12.181457 12.161571 11.015797 9.766551 34 H 6.925930 8.205673 8.663022 7.960969 6.634042 35 H 8.109503 8.965488 8.855111 7.866588 6.880119 36 H 6.272925 7.337067 7.316452 6.227045 4.935375 37 H 2.908881 4.244458 5.283870 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147263 1.083373 42 H 8.615420 9.730280 9.748810 8.657886 7.388572 43 H 8.523301 9.739198 9.983589 9.070058 7.753087 31 32 33 34 35 31 C 0.000000 32 H 15.027508 0.000000 33 H 13.451866 4.168915 0.000000 34 H 10.059136 5.528216 6.130934 0.000000 35 H 9.979671 7.856927 7.020242 4.186049 0.000000 36 H 8.635633 6.863093 4.858795 3.969501 5.130496 37 H 6.626125 9.746424 9.768499 4.951932 7.499821 38 H 4.586281 11.770466 11.275062 6.809481 8.467502 39 H 2.674206 14.048238 13.162638 8.982847 9.873187 40 H 2.674191 13.215168 11.196167 8.583291 8.042790 41 H 4.599868 10.737732 8.880580 6.245333 6.215903 42 H 11.057434 5.194265 2.568160 4.799961 6.248131 43 H 11.346064 4.809633 3.514666 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626197 2.241145 0.000000 39 H 8.338172 4.694480 2.459336 0.000000 40 H 6.546286 6.338287 4.959182 4.301982 0.000000 41 H 4.127224 4.792608 4.296595 4.958213 2.482307 42 H 2.485809 7.482479 8.849656 10.700972 8.920909 43 H 3.241990 6.968885 8.559666 10.612451 9.504648 41 42 43 41 H 0.000000 42 H 6.565822 0.000000 43 H 7.118257 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277734 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3952985360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000053 0.000029 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2466 1668. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000000076 -0.000001030 2 9 0.000000168 0.000001426 -0.000000079 3 9 0.000000159 0.000001163 0.000000995 4 8 0.000000001 0.000000698 -0.000000654 5 1 0.000000128 0.000001271 -0.000000956 6 7 0.000000244 0.000002308 0.000000191 7 7 0.000000240 0.000002049 -0.000000505 8 7 0.000000412 0.000001410 -0.000000038 9 7 -0.000000230 -0.000000554 0.000000063 10 7 -0.000000559 -0.000003694 0.000000643 11 6 0.000000425 0.000002601 -0.000000761 12 6 0.000000234 0.000002171 0.000000514 13 6 0.000000115 0.000000978 0.000000030 14 6 0.000000257 0.000001163 -0.000000182 15 6 -0.000000043 0.000000866 0.000000047 16 6 0.000000228 0.000000938 -0.000000149 17 6 0.000000202 0.000001600 0.000000260 18 6 0.000000162 0.000001130 0.000000783 19 6 0.000000196 0.000001085 0.000001211 20 6 0.000000452 0.000001229 0.000000867 21 6 0.000000206 0.000000091 0.000000275 22 6 -0.000000182 -0.000000344 -0.000000456 23 6 -0.000000266 -0.000000891 -0.000000870 24 6 -0.000000076 -0.000001075 -0.000000525 25 6 -0.000000221 -0.000001626 -0.000000216 26 6 -0.000000403 -0.000002081 -0.000000425 27 6 -0.000000414 -0.000002749 -0.000000508 28 6 -0.000000403 -0.000002616 0.000000298 29 6 -0.000000290 -0.000002308 0.000000576 30 6 -0.000000199 -0.000001657 0.000000413 31 6 -0.000000379 -0.000003232 0.000000429 32 1 0.000000322 0.000002810 -0.000000698 33 1 0.000000400 0.000001810 0.000000768 34 1 0.000000086 0.000000983 -0.000000572 35 1 0.000000262 0.000001109 0.000001080 36 1 0.000000056 0.000000051 0.000000359 37 1 -0.000000234 -0.000001020 -0.000001405 38 1 -0.000000352 -0.000001919 -0.000001063 39 1 -0.000000477 -0.000002881 -0.000000678 40 1 -0.000000280 -0.000002383 0.000001088 41 1 -0.000000180 -0.000001461 0.000000743 42 1 0.000000219 0.000000832 0.000000422 43 1 0.000000002 0.000000795 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 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 0.000000213 RMS 0.000000064 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 110 DE= 2.23D-11 DEPred=-4.73D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00008 0.00106 0.00285 0.00392 0.00738 Eigenvalues --- 0.01050 0.01517 0.01580 0.01690 0.01797 Eigenvalues --- 0.01821 0.01904 0.01992 0.02025 0.02084 Eigenvalues --- 0.02114 0.02149 0.02160 0.02185 0.02193 Eigenvalues --- 0.02206 0.02217 0.02244 0.02271 0.02377 Eigenvalues --- 0.02470 0.02524 0.02560 0.02585 0.02824 Eigenvalues --- 0.03264 0.03576 0.04276 0.05204 0.05736 Eigenvalues --- 0.05875 0.05971 0.06547 0.06715 0.07468 Eigenvalues --- 0.07995 0.08289 0.09171 0.09823 0.12328 Eigenvalues --- 0.12985 0.14415 0.15735 0.15881 0.15986 Eigenvalues --- 0.16004 0.16013 0.16019 0.16062 0.16210 Eigenvalues --- 0.16454 0.17059 0.18147 0.19765 0.21098 Eigenvalues --- 0.21967 0.22309 0.22761 0.22941 0.23690 Eigenvalues --- 0.24004 0.24288 0.24718 0.24865 0.24928 Eigenvalues --- 0.25136 0.25900 0.27431 0.27940 0.28594 Eigenvalues --- 0.29540 0.30269 0.30852 0.31784 0.32857 Eigenvalues --- 0.33277 0.34177 0.34403 0.34652 0.34967 Eigenvalues --- 0.35004 0.35144 0.35285 0.35373 0.35428 Eigenvalues --- 0.35469 0.35590 0.35665 0.35738 0.35930 Eigenvalues --- 0.36194 0.36347 0.37745 0.40120 0.42129 Eigenvalues --- 0.42558 0.43572 0.45793 0.45890 0.46567 Eigenvalues --- 0.46864 0.47596 0.47993 0.49490 0.50001 Eigenvalues --- 0.50221 0.51632 0.52058 0.52230 0.53545 Eigenvalues --- 0.55128 0.55369 0.56946 0.58990 0.61743 Eigenvalues --- 0.65033 0.67910 1.30019 Eigenvalue 1 is 7.83D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50194 0.49711 0.48075 0.47592 0.06303 D83 D76 D90 D75 D78 1 0.06120 -0.05979 0.05823 -0.05660 -0.05557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.93034101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75070 0.24930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 -0.00000 -0.00000 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-2.48407 0.00000 0.00000 -0.00000 -0.00000 -2.48408 D56 0.52023 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 0.00000 -0.00001 -0.00000 1.22963 D58 -2.04924 0.00000 0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00000 0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27039 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65593 D73 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0.00000 0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.676895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646338 5.301163 7.296633 2 9 0 -1.111851 7.921390 3.842677 3 9 0 3.888659 9.620267 3.883440 4 8 0 3.115083 5.624584 4.903703 5 1 0 3.257132 5.387644 3.965594 6 7 0 5.256347 7.457109 0.950230 7 7 0 4.349516 6.053183 2.457972 8 7 0 4.951254 7.088506 3.082106 9 7 0 2.054179 7.542693 8.479314 10 7 0 -0.390727 9.413261 15.446704 11 6 0 4.555728 6.320175 1.180941 12 6 0 5.483433 7.914728 2.169795 13 6 0 4.939472 7.173650 4.534504 14 6 0 3.539701 6.927066 5.063238 15 6 0 2.419462 8.005467 4.927337 16 6 0 1.063557 7.509367 4.595168 17 6 0 0.117143 8.360180 4.154956 18 6 0 0.345663 9.791505 4.256657 19 6 0 1.633305 10.180023 4.202776 20 6 0 2.658823 9.344518 4.365247 21 6 0 3.075372 7.577892 6.296565 22 6 0 2.296023 6.917900 7.364740 23 6 0 1.008643 5.522745 8.872130 24 6 0 1.323600 6.765068 9.351146 25 6 0 0.953261 7.318339 10.667592 26 6 0 0.296698 6.535744 11.626992 27 6 0 -0.052194 7.069667 12.857105 28 6 0 0.257859 8.404608 13.144288 29 6 0 0.916816 9.196097 12.197418 30 6 0 1.260038 8.651451 10.969035 31 6 0 -0.101439 8.963275 14.419640 32 1 0 4.187711 5.672903 0.398148 33 1 0 6.011166 8.818580 2.437654 34 1 0 0.834436 6.458565 4.722419 35 1 0 -0.485747 10.427477 4.555510 36 1 0 3.702605 8.371887 6.689582 37 1 0 0.444470 4.734117 9.347981 38 1 0 0.058086 5.498484 11.419015 39 1 0 -0.559806 6.460571 13.596383 40 1 0 1.154663 10.228777 12.426650 41 1 0 1.769853 9.255008 10.227749 42 1 0 5.325958 8.148623 4.820319 43 1 0 5.584711 6.391745 4.943945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944119 5.281377 0.000000 4 O 2.826293 4.926262 4.195812 0.000000 5 H 3.701076 5.052028 4.280265 0.977940 0.000000 6 N 7.612956 7.009690 3.892756 4.855214 4.167969 7 N 5.593331 5.935835 3.868907 2.772927 1.977162 8 N 5.646176 6.167122 2.860255 2.972004 2.558032 9 N 2.567007 5.627215 5.366906 4.194002 5.144414 10 N 9.353215 11.721738 12.331466 11.738809 12.701510 11 C 6.848696 6.462986 4.317301 4.051946 3.210959 12 C 6.916538 6.804142 2.896334 4.281133 3.816734 13 C 4.688316 6.136468 2.741172 2.421634 2.518679 14 C 3.349095 4.910741 2.960917 1.379207 1.911671 15 C 3.677574 3.695094 2.419884 2.480535 2.911982 16 C 3.537473 2.338462 3.597729 2.802920 3.116062 17 C 4.643938 1.341820 3.985708 4.126954 4.327974 18 C 5.576413 2.406877 3.566712 5.044956 5.287282 19 C 5.777145 3.573090 2.345618 4.841384 5.065567 20 C 5.095770 4.064032 1.349323 3.786294 4.021759 21 C 2.868060 4.865428 3.264338 2.399386 3.203693 22 C 1.743722 5.002552 4.686014 2.898315 3.849624 23 C 1.714043 5.961996 7.069032 4.493982 5.398894 24 C 2.543265 6.132840 6.680381 4.928474 5.885576 25 C 3.989074 7.155964 7.742102 6.384723 7.345215 26 C 4.700821 8.031163 9.076291 7.346844 8.293330 27 C 6.077126 9.116370 10.127316 8.681964 9.635341 28 C 6.764193 9.414328 10.021170 9.154207 10.116627 29 C 6.302412 8.691494 8.839343 8.413463 9.367193 30 C 4.985999 7.546112 7.619311 7.027899 7.980539 31 C 8.197744 10.676076 11.285567 10.585175 11.547823 32 H 7.361105 6.708638 5.274313 4.631727 3.697840 33 H 7.418466 7.315491 2.690360 4.966922 4.657320 34 H 2.936893 2.588790 4.475324 2.435106 2.754834 35 H 6.191821 2.679666 4.498744 6.012903 6.305320 36 H 3.745143 5.611310 3.076930 3.328997 4.065004 37 H 2.444188 6.548986 8.099266 5.260866 6.108049 38 H 4.422162 8.039908 9.404641 7.197946 8.111700 39 H 6.774817 9.877931 11.140636 9.474512 10.415003 40 H 7.130231 9.173097 8.990631 9.035296 9.972282 41 H 4.923371 7.131052 6.698732 6.582939 7.508867 42 H 5.270652 6.515581 2.260377 3.356441 3.554377 43 H 4.715432 6.956762 3.797975 2.586352 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613907 6.142408 0.000000 10 N 15.680042 14.229097 13.668376 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190843 14.595468 13 C 3.609401 2.432176 1.454939 4.901289 12.349210 14 C 4.488280 2.864766 2.437915 3.775625 11.377425 15 C 4.915892 3.692464 3.264301 3.600574 10.978895 16 C 5.555880 4.181580 4.192931 4.008619 11.112856 17 C 6.123498 5.110281 5.112415 4.808374 11.352113 18 C 6.363700 5.765515 5.467837 5.080060 11.220627 19 C 5.578509 5.239557 4.671420 5.041966 11.450351 20 C 4.687407 4.162815 3.462843 4.531856 11.493614 21 C 5.775339 4.322382 3.753822 2.410075 9.955273 22 C 7.085211 5.388965 5.041856 1.300434 8.874885 23 C 9.194632 7.251499 7.177755 2.308168 7.766555 24 C 9.301656 7.561666 7.250196 1.377874 6.863503 25 C 10.628402 8.974020 8.577666 2.459861 5.388406 26 C 11.808483 10.036390 9.746051 3.743068 4.831445 27 C 13.042407 11.338001 10.981140 4.881149 3.508998 28 C 13.212785 11.681961 11.180679 5.072637 2.595990 29 C 12.180100 10.794357 10.188598 4.225120 3.509229 30 C 10.852345 9.419876 8.847119 2.838788 4.832691 31 C 14.573929 13.090498 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168222 33 H 2.153087 3.226285 2.128824 7.333982 14.511143 34 H 5.897440 4.200934 4.476119 4.096018 11.191136 35 H 7.402214 6.849371 6.548330 5.492672 10.938728 36 H 6.015903 4.868409 4.027415 2.570605 9.722500 37 H 10.054406 8.028795 8.069414 3.351693 7.732164 38 H 11.851312 9.951099 9.796699 4.099393 5.634642 39 H 13.955139 12.179147 11.887645 5.847077 3.488646 40 H 12.498567 11.270192 10.563896 4.858564 3.489129 41 H 10.072758 8.790665 8.116357 2.463715 5.650720 42 H 3.932000 3.305298 2.070177 4.945698 12.132595 43 H 4.146394 2.796497 2.086430 5.127199 12.455656 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058677 3.622925 1.516484 0.000000 15 C 4.630262 4.123129 2.682664 1.560883 0.000000 16 C 5.026569 5.057871 3.890900 2.586398 1.481530 17 C 5.719041 5.739021 4.980639 3.820039 2.454193 18 C 6.263770 5.854397 5.294661 4.365485 2.817868 19 C 5.707055 4.907960 4.480967 3.867360 2.423164 20 C 4.783796 3.852627 3.153201 2.665936 1.471834 21 C 5.472013 4.789828 2.596756 1.469787 1.577285 22 C 6.610819 6.175817 3.881169 2.616053 2.671887 23 C 8.507180 8.406345 6.082098 4.783935 4.869879 24 C 8.797547 8.378409 6.036680 4.829441 4.723303 25 C 10.196600 9.648352 7.316118 6.184784 5.964262 26 C 11.282987 10.873932 8.500921 7.331648 7.179944 27 C 12.574875 12.065483 9.705320 8.582913 8.358590 28 C 12.881701 12.164954 9.877305 8.846298 8.505888 29 C 11.953049 11.092751 8.887761 7.932500 7.518619 30 C 10.587880 9.788077 7.558129 6.561159 6.185764 31 C 14.280698 13.503664 11.239638 10.244330 9.867936 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071813 4.445224 34 H 5.138992 5.499953 4.171089 2.766606 2.224232 35 H 7.326263 6.901932 6.326202 5.358629 3.800609 36 H 5.939905 4.879428 2.758618 2.181522 2.210482 37 H 9.280010 9.329191 7.023243 5.722631 5.843323 38 H 11.212588 10.991848 8.604105 7.386366 7.348670 39 H 13.428761 13.007776 10.623945 9.478299 9.295973 40 H 12.381857 11.370847 9.270628 8.414840 7.923542 41 H 9.910555 8.973163 6.840437 5.934969 5.484316 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901811 3.166330 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635687 3.734914 4.063572 3.637939 2.650372 22 C 3.088582 4.138890 4.660654 4.591151 3.875186 23 C 4.716152 5.576518 6.321744 6.624448 6.135230 24 C 4.820884 5.567792 6.005788 6.185753 5.770231 25 C 6.076429 6.648229 6.898247 7.102502 6.836220 26 C 7.140207 7.693642 8.057556 8.377724 8.136448 27 C 8.348522 8.798948 9.029639 9.349472 9.199794 28 C 8.633542 8.990543 8.995620 9.219251 9.149843 29 C 7.788504 8.125234 7.983508 8.086764 8.024931 30 C 6.478359 6.915397 6.869630 6.946806 6.785791 31 C 9.999565 10.284709 10.206472 10.434276 10.433370 32 H 5.545081 6.156670 6.827321 6.427622 5.617484 33 H 5.554075 6.156197 6.029368 4.912724 3.902619 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382180 3.706152 2.727275 37 H 5.538458 6.342160 7.176943 7.585800 7.140504 38 H 7.184672 7.807647 8.355364 8.744840 8.444612 39 H 9.206365 9.654394 9.957182 10.338467 10.192674 40 H 8.290693 8.543362 8.221586 8.237935 8.248068 41 H 5.939030 6.356963 6.161987 6.097097 5.930195 42 H 4.315948 5.255398 5.274477 4.259534 2.958186 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306155 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705478 4.230375 32 H 6.297429 7.325429 9.051928 9.463198 10.891768 33 H 5.004937 6.456862 8.791488 8.601544 9.775736 34 H 2.958483 3.054355 4.257489 4.664583 6.008195 35 H 4.881904 5.286507 6.702449 6.299611 7.006785 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482872 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870100 5.065384 4.654243 3.406311 40 H 6.949407 6.155286 5.899379 4.635143 3.406685 41 H 4.468926 3.733062 4.043134 2.677195 2.147317 42 H 2.751395 4.143581 6.477007 6.201732 7.348500 43 H 3.087606 4.117348 6.093127 6.141649 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615067 12.741052 11.366031 33 H 11.059404 12.181461 12.161576 11.015803 9.766556 34 H 6.925911 8.205648 8.662990 7.960934 6.634010 35 H 8.109480 8.965453 8.855059 7.866527 6.880068 36 H 6.272929 7.337072 7.316459 6.227054 4.935383 37 H 2.908881 4.244457 5.283869 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615430 9.730292 9.748827 8.657905 7.388589 43 H 8.523317 9.739218 9.983616 9.070088 7.753114 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451872 4.168915 0.000000 34 H 10.059101 5.528204 6.130935 0.000000 35 H 9.979611 7.856898 7.020239 4.186049 0.000000 36 H 8.635641 6.863088 4.858794 3.969499 5.130499 37 H 6.626124 9.746419 9.768499 4.951931 7.499829 38 H 4.586281 11.770461 11.275064 6.809469 8.467493 39 H 2.674206 14.048230 13.162641 8.982825 9.873157 40 H 2.674191 13.215151 11.196175 8.583252 8.042716 41 H 4.599868 10.737717 8.880585 6.245299 6.215844 42 H 11.057453 5.194265 2.568160 4.799964 6.248137 43 H 11.346095 4.809637 3.514668 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626198 2.241145 0.000000 39 H 8.338176 4.694479 2.459336 0.000000 40 H 6.546297 6.338286 4.959182 4.301983 0.000000 41 H 4.127234 4.792607 4.296595 4.958213 2.482307 42 H 2.485813 7.482480 8.849662 10.700983 8.920931 43 H 3.241995 6.968884 8.559675 10.612470 9.504684 41 42 43 41 H 0.000000 42 H 6.565841 0.000000 43 H 7.118286 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963702757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000022 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1930 1842. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000096 -0.000000123 -0.000001079 2 9 0.000000047 0.000001401 -0.000000122 3 9 0.000000258 0.000001300 0.000001030 4 8 0.000000091 0.000000842 -0.000000885 5 1 0.000000111 0.000001284 -0.000000851 6 7 0.000000466 0.000002496 0.000000160 7 7 0.000000165 0.000001837 -0.000000588 8 7 0.000000200 0.000001668 -0.000000074 9 7 -0.000000019 -0.000000753 -0.000000027 10 7 -0.000000449 -0.000003736 0.000000643 11 6 0.000000364 0.000002433 -0.000000387 12 6 0.000000327 0.000002084 0.000000326 13 6 0.000000109 0.000000972 0.000000097 14 6 0.000000089 0.000000870 -0.000000191 15 6 -0.000000048 0.000000714 0.000000343 16 6 0.000000223 0.000001105 -0.000000078 17 6 0.000000467 0.000001124 0.000000243 18 6 0.000000129 0.000001391 0.000000882 19 6 0.000000220 0.000001169 0.000001044 20 6 0.000000393 0.000001081 0.000000772 21 6 -0.000000022 0.000000273 -0.000000009 22 6 -0.000000024 -0.000000148 -0.000000337 23 6 -0.000000243 -0.000000830 -0.000000941 24 6 -0.000000212 -0.000001006 -0.000000364 25 6 -0.000000289 -0.000001638 -0.000000184 26 6 -0.000000325 -0.000002025 -0.000000690 27 6 -0.000000458 -0.000002692 -0.000000395 28 6 -0.000000345 -0.000002756 0.000000138 29 6 -0.000000188 -0.000002199 0.000000539 30 6 -0.000000236 -0.000001834 0.000000391 31 6 -0.000000534 -0.000003130 0.000000659 32 1 0.000000411 0.000002805 -0.000000692 33 1 0.000000311 0.000001850 0.000000804 34 1 0.000000121 0.000001094 -0.000000599 35 1 0.000000244 0.000001134 0.000001101 36 1 0.000000037 0.000000023 0.000000428 37 1 -0.000000266 -0.000001058 -0.000001382 38 1 -0.000000379 -0.000001899 -0.000001056 39 1 -0.000000494 -0.000002878 -0.000000654 40 1 -0.000000255 -0.000002408 0.000001127 41 1 -0.000000158 -0.000001444 0.000000735 42 1 0.000000150 0.000000834 0.000000442 43 1 0.000000108 0.000000776 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000070 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 111 DE= -2.91D-11 DEPred=-1.68D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00151 0.00198 0.00334 0.00767 Eigenvalues --- 0.01173 0.01512 0.01578 0.01715 0.01795 Eigenvalues --- 0.01823 0.01908 0.01994 0.02033 0.02082 Eigenvalues --- 0.02110 0.02149 0.02158 0.02184 0.02194 Eigenvalues --- 0.02206 0.02219 0.02231 0.02265 0.02391 Eigenvalues --- 0.02488 0.02528 0.02548 0.02598 0.02814 Eigenvalues --- 0.03257 0.03698 0.04329 0.05228 0.05807 Eigenvalues --- 0.05868 0.06069 0.06547 0.06701 0.07461 Eigenvalues --- 0.08010 0.08170 0.09198 0.10381 0.12477 Eigenvalues --- 0.13039 0.14878 0.15793 0.15924 0.15995 Eigenvalues --- 0.16004 0.16016 0.16045 0.16091 0.16281 Eigenvalues --- 0.16641 0.17345 0.18153 0.20372 0.21195 Eigenvalues --- 0.21948 0.22527 0.22839 0.22947 0.23654 Eigenvalues --- 0.23990 0.24308 0.24738 0.24898 0.25096 Eigenvalues --- 0.25376 0.25985 0.27497 0.27917 0.28719 Eigenvalues --- 0.29761 0.30370 0.31053 0.31876 0.33024 Eigenvalues --- 0.33359 0.34174 0.34349 0.34530 0.35003 Eigenvalues --- 0.35020 0.35209 0.35336 0.35420 0.35444 Eigenvalues --- 0.35486 0.35592 0.35700 0.35743 0.35946 Eigenvalues --- 0.36206 0.36300 0.37566 0.40122 0.42157 Eigenvalues --- 0.42559 0.43528 0.45823 0.45995 0.46618 Eigenvalues --- 0.47096 0.47824 0.48106 0.49899 0.50106 Eigenvalues --- 0.50719 0.51673 0.51996 0.52448 0.54229 Eigenvalues --- 0.55359 0.56618 0.58136 0.60231 0.63365 Eigenvalues --- 0.65877 0.70697 1.30121 Eigenvalue 1 is 2.35D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50392 0.50191 0.47745 0.47543 0.06421 D92 D90 D4 D19 D99 1 0.06225 0.06024 -0.05151 0.04930 -0.04775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.10623032D-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: 0.26305 0.73695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 -0.00000 -0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 0.00000 0.00000 2.07915 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 0.00000 -0.00000 0.00000 2.09379 A67 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 0.00000 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0.00001 3.06664 D55 -2.48408 0.00000 0.00000 0.00001 0.00001 -2.48406 D56 0.52023 -0.00000 0.00000 0.00000 0.00001 0.52024 D57 1.22963 -0.00000 0.00000 0.00002 0.00002 1.22965 D58 -2.04924 -0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00001 -0.20644 D60 -2.55848 -0.00000 -0.00000 0.00001 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00001 0.50814 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27039 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00000 -0.00001 2.65592 D73 2.74661 0.00000 0.00000 -0.00001 -0.00001 2.74660 D74 -0.25212 0.00000 0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11293 -0.00000 -0.00002 0.00004 0.00002 -0.11291 D76 3.01543 -0.00000 -0.00002 0.00004 0.00002 3.01545 D77 1.20662 -0.00000 -0.00002 0.00003 0.00002 1.20664 D78 -1.94821 -0.00000 -0.00001 0.00003 0.00002 -1.94819 D79 -2.73020 -0.00000 -0.00001 0.00003 0.00002 -2.73019 D80 0.39815 -0.00000 -0.00001 0.00003 0.00002 0.39817 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 -0.00000 -0.00000 0.00000 -0.00000 -3.13235 D84 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D85 -3.05913 -0.00000 -0.00000 -0.00001 -0.00001 -3.05914 D86 0.08378 -0.00000 -0.00000 -0.00001 -0.00001 0.08376 D87 0.08871 -0.00000 -0.00000 -0.00001 -0.00001 0.08870 D88 -3.05157 -0.00000 -0.00000 -0.00001 -0.00001 -3.05158 D89 -3.13539 -0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01191 -0.00000 -0.00000 0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-2.228236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646376 5.301148 7.296644 2 9 0 -1.111857 7.921401 3.842731 3 9 0 3.888655 9.620261 3.883421 4 8 0 3.115090 5.624581 4.903699 5 1 0 3.257125 5.387647 3.965587 6 7 0 5.256341 7.457107 0.950217 7 7 0 4.349495 6.053192 2.457959 8 7 0 4.951250 7.088505 3.082094 9 7 0 2.054188 7.542690 8.479312 10 7 0 -0.390771 9.413276 15.446678 11 6 0 4.555707 6.320183 1.180928 12 6 0 5.483438 7.914720 2.169782 13 6 0 4.939477 7.173648 4.534491 14 6 0 3.539709 6.927063 5.063234 15 6 0 2.419471 8.005464 4.927343 16 6 0 1.063561 7.509368 4.595188 17 6 0 0.117142 8.360186 4.154996 18 6 0 0.345666 9.791510 4.256706 19 6 0 1.633308 10.180022 4.202806 20 6 0 2.658829 9.344516 4.365253 21 6 0 3.075390 7.577886 6.296567 22 6 0 2.296043 6.917893 7.364743 23 6 0 1.008673 5.522732 8.872138 24 6 0 1.323614 6.765062 9.351146 25 6 0 0.953263 7.318338 10.667587 26 6 0 0.296693 6.535746 11.626984 27 6 0 -0.052211 7.069673 12.857092 28 6 0 0.257838 8.404616 13.144272 29 6 0 0.916801 9.196102 12.197404 30 6 0 1.260034 8.651452 10.969026 31 6 0 -0.101473 8.963288 14.419618 32 1 0 4.187677 5.672918 0.398136 33 1 0 6.011187 8.818564 2.437640 34 1 0 0.834440 6.458565 4.722435 35 1 0 -0.485736 10.427482 4.555579 36 1 0 3.702626 8.371879 6.689582 37 1 0 0.444507 4.734101 9.347991 38 1 0 0.058082 5.498485 11.419009 39 1 0 -0.559829 6.460580 13.596368 40 1 0 1.154645 10.228784 12.426634 41 1 0 1.769855 9.255006 10.227743 42 1 0 5.325965 8.148621 4.820304 43 1 0 5.584718 6.391742 4.943929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138393 0.000000 3 F 5.944127 5.281373 0.000000 4 O 2.826290 4.926268 4.195811 0.000000 5 H 3.701072 5.052030 4.280257 0.977940 0.000000 6 N 7.612959 7.009719 3.892747 4.855217 4.167971 7 N 5.593326 5.935838 3.868888 2.772924 1.977160 8 N 5.646174 6.167135 2.860248 2.972004 2.558034 9 N 2.567007 5.627178 5.366916 4.194003 5.144412 10 N 9.353215 11.721657 12.331474 11.738811 12.701508 11 C 6.848695 6.463000 4.317284 4.051946 3.210960 12 C 6.916540 6.804170 2.896336 4.281136 3.816738 13 C 4.688311 6.136474 2.741174 2.421634 2.518682 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677579 3.695095 2.419885 2.480534 2.911976 16 C 3.537481 2.338462 3.597727 2.802923 3.116059 17 C 4.643945 1.341820 3.985706 4.126958 4.327974 18 C 5.576417 2.406877 3.566712 5.044958 5.287282 19 C 5.777147 3.573088 2.345619 4.841382 5.065562 20 C 5.095776 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865424 3.264349 2.399387 3.203692 22 C 1.743722 5.002537 4.686023 2.898315 3.849623 23 C 1.714043 5.961978 7.069041 4.493981 5.398891 24 C 2.543265 6.132802 6.680390 4.928475 5.885574 25 C 3.989074 7.155911 7.742111 6.384724 7.345213 26 C 4.700821 8.031105 9.076299 7.346846 8.293328 27 C 6.077125 9.116303 10.127324 8.681966 9.635340 28 C 6.764193 9.414256 10.021178 9.154208 10.116625 29 C 6.302412 8.691426 8.839352 8.413464 9.367191 30 C 4.985999 7.546054 7.619321 7.027900 7.980536 31 C 8.197744 10.675998 11.285575 10.585176 11.547821 32 H 7.361103 6.708649 5.274291 4.631726 3.697839 33 H 7.418471 7.315527 2.690379 4.966926 4.657325 34 H 2.936904 2.588791 4.475320 2.435108 2.754830 35 H 6.191820 2.679669 4.498745 6.012903 6.305318 36 H 3.745141 5.611305 3.076948 3.328997 4.065005 37 H 2.444188 6.548972 8.099274 5.260865 6.108045 38 H 4.422162 8.039855 9.404649 7.197948 8.111699 39 H 6.774817 9.877862 11.140644 9.474514 10.415002 40 H 7.130231 9.173028 8.990640 9.035296 9.972279 41 H 4.923371 7.130999 6.698743 6.582939 7.508864 42 H 5.270648 6.515583 2.260384 3.356441 3.554380 43 H 4.715422 6.956767 3.797978 2.586352 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142412 0.000000 10 N 15.680047 14.229094 13.668384 7.617159 0.000000 11 C 1.355253 1.320839 2.088350 7.811436 15.412544 12 C 1.322241 2.198673 1.340958 7.190851 14.595479 13 C 3.609401 2.432177 1.454939 4.901295 12.349223 14 C 4.488282 2.864762 2.437915 3.775627 11.377427 15 C 4.915898 3.692454 3.264302 3.600566 10.978880 16 C 5.555894 4.181574 4.192936 4.008599 11.112821 17 C 6.123523 5.110281 5.112426 4.808342 11.352051 18 C 6.363728 5.765514 5.467847 5.080023 11.220557 19 C 5.578527 5.239551 4.671425 5.041941 11.450304 20 C 4.687415 4.162804 3.462843 4.531848 11.493597 21 C 5.775344 4.322378 3.753823 2.410076 9.955273 22 C 7.085214 5.388961 5.041857 1.300434 8.874885 23 C 9.194635 7.251494 7.177755 2.308169 7.766554 24 C 9.301659 7.561662 7.250198 1.377874 6.863503 25 C 10.628406 8.974016 8.577671 2.459861 5.388405 26 C 11.808487 10.036388 9.746056 3.743069 4.831444 27 C 13.042411 11.337998 10.981146 4.881149 3.508997 28 C 13.212789 11.681958 11.180685 5.072637 2.595990 29 C 12.180104 10.794353 10.188603 4.225119 3.509229 30 C 10.852348 9.419872 8.847123 2.838787 4.832691 31 C 14.573933 13.090495 12.553258 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168213 33 H 2.153087 3.226285 2.128824 7.333996 14.511162 34 H 5.897450 4.200927 4.476122 4.096002 11.191106 35 H 7.402244 6.849371 6.548340 5.492624 10.938632 36 H 6.015908 4.868406 4.027416 2.570610 9.722507 37 H 10.054408 8.028790 8.069413 3.351693 7.732164 38 H 11.851316 9.951098 9.796705 4.099394 5.634641 39 H 13.955144 12.179145 11.887651 5.847077 3.488645 40 H 12.498570 11.270187 10.563901 4.858563 3.489130 41 H 10.072761 8.790660 8.116361 2.463714 5.650720 42 H 3.931999 3.305297 2.070177 4.945706 12.132611 43 H 4.146392 2.796505 2.086430 5.127207 12.455676 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630259 4.123139 2.682663 1.560880 0.000000 16 C 5.026571 5.057888 3.890902 2.586398 1.481530 17 C 5.719052 5.739047 4.980643 3.820040 2.454194 18 C 6.263781 5.854425 5.294663 4.365484 2.817868 19 C 5.707059 4.907981 4.480966 3.867356 2.423161 20 C 4.783792 3.852640 3.153200 2.665935 1.471835 21 C 5.472013 4.789835 2.596756 1.469787 1.577285 22 C 6.610818 6.175822 3.881170 2.616053 2.671884 23 C 8.507178 8.406349 6.082098 4.783935 4.869878 24 C 8.797545 8.378415 6.036685 4.829442 4.723297 25 C 10.196598 9.648360 7.316126 6.184785 5.964252 26 C 11.282985 10.873940 8.500930 7.331650 7.179934 27 C 12.574873 12.065493 9.705330 8.582916 8.358578 28 C 12.881698 12.164964 9.877315 8.846300 8.505875 29 C 11.953046 11.092760 8.887771 7.932501 7.518606 30 C 10.587877 9.788086 7.558138 6.561160 6.185752 31 C 14.280695 13.503675 11.239649 10.244332 9.867922 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071821 4.445242 34 H 5.138993 5.499965 4.171090 2.766607 2.224232 35 H 7.326276 6.901960 6.326201 5.358624 3.800606 36 H 5.939905 4.879435 2.758618 2.181523 2.210483 37 H 9.280008 9.329194 7.023242 5.722631 5.843324 38 H 11.212588 10.991856 8.604114 7.386368 7.348662 39 H 13.428759 13.007786 10.623956 9.478301 9.295961 40 H 12.381854 11.370856 9.270638 8.414841 7.923529 41 H 9.910551 8.973172 6.840444 5.934969 5.484305 42 H 4.145063 2.665479 1.087030 2.177597 2.911985 43 H 3.901816 3.166325 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635686 3.734909 4.063564 3.637932 2.650373 22 C 3.088574 4.138876 4.660638 4.591139 3.875185 23 C 4.716146 5.576504 6.321729 6.624438 6.135230 24 C 4.820866 5.567761 6.005755 6.185731 5.770226 25 C 6.076404 6.648186 6.898199 7.102471 6.836209 26 C 7.140181 7.693596 8.057506 8.377692 8.136437 27 C 8.348492 8.798896 9.029582 9.349434 9.199781 28 C 8.633510 8.990487 8.995556 9.219209 9.149828 29 C 7.788472 8.125179 7.983446 8.086723 8.024916 30 C 6.478331 6.915349 6.869574 6.946769 6.785778 31 C 9.999530 10.284648 10.206404 10.434231 10.433353 32 H 5.545079 6.156677 6.827328 6.427621 5.617476 33 H 5.554099 6.156231 6.029406 4.912758 3.902643 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390895 4.382171 3.706146 2.727277 37 H 5.538454 6.342149 7.176931 7.585792 7.140506 38 H 7.184648 7.807606 8.355319 8.744811 8.444602 39 H 9.206334 9.654341 9.957124 10.338429 10.192660 40 H 8.290662 8.543305 8.221520 8.237891 8.248052 41 H 5.939005 6.356919 6.161935 6.097062 5.930183 42 H 4.315948 5.255400 5.274476 4.259531 2.958184 43 H 4.670286 5.864433 6.283180 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705478 4.230375 32 H 6.297427 7.325426 9.051924 9.463193 10.891761 33 H 5.004948 6.456872 8.791497 8.601556 9.775750 34 H 2.958483 3.054350 4.257484 4.664568 6.008174 35 H 4.881890 5.286484 6.702425 6.299565 7.006720 36 H 1.085501 2.132697 4.487602 3.914777 4.949088 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298211 4.843579 2.718596 2.735297 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677196 2.147317 42 H 2.751396 4.143584 6.477009 6.201739 7.348510 43 H 3.087603 4.117348 6.093126 6.141656 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455544 1.437959 2.455467 3.722570 32 H 11.915170 13.234544 13.615058 12.741044 11.366024 33 H 11.059419 12.181477 12.161593 11.015820 9.766572 34 H 6.925888 8.205622 8.662963 7.960908 6.633987 35 H 8.109412 8.965374 8.854972 7.866441 6.879993 36 H 6.272934 7.337078 7.316466 6.227060 4.935389 37 H 2.908880 4.244457 5.283870 5.315230 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615441 9.730306 9.748840 8.657918 7.388600 43 H 8.523331 9.739235 9.983634 9.070104 7.753127 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451890 4.168916 0.000000 34 H 10.059072 5.528201 6.130953 0.000000 35 H 9.979518 7.856908 7.020277 4.186049 0.000000 36 H 8.635647 6.863087 4.858805 3.969500 5.130483 37 H 6.626124 9.746415 9.768506 4.951928 7.499810 38 H 4.586281 11.770456 11.275078 6.809448 8.467433 39 H 2.674206 14.048223 13.162657 8.982799 9.873078 40 H 2.674191 13.215142 11.196193 8.583226 8.042626 41 H 4.599868 10.737710 8.880602 6.245278 6.215773 42 H 11.057467 5.194264 2.568160 4.799964 6.248132 43 H 11.346114 4.809644 3.514659 4.755908 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626204 2.241143 0.000000 39 H 8.338182 4.694478 2.459336 0.000000 40 H 6.546303 6.338287 4.959182 4.301983 0.000000 41 H 4.127239 4.792609 4.296596 4.958213 2.482307 42 H 2.485814 7.482481 8.849673 10.700997 8.920944 43 H 3.241992 6.968881 8.559689 10.612488 9.504700 41 42 43 41 H 0.000000 42 H 6.565851 0.000000 43 H 7.118297 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277757 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3971231219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000029 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1857 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3217 1097. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000000254 -0.000001086 2 9 0.000000183 0.000001406 -0.000000042 3 9 0.000000215 0.000001338 0.000001058 4 8 0.000000091 0.000001072 -0.000000897 5 1 0.000000167 0.000001276 -0.000000808 6 7 0.000000515 0.000002744 -0.000000181 7 7 0.000000265 0.000001890 -0.000000430 8 7 0.000000203 0.000001569 -0.000000171 9 7 -0.000000080 -0.000000731 0.000000081 10 7 -0.000000466 -0.000003664 0.000000612 11 6 0.000000339 0.000002516 -0.000000040 12 6 0.000000209 0.000001755 0.000000399 13 6 0.000000013 0.000001005 -0.000000069 14 6 0.000000275 0.000000270 -0.000000285 15 6 0.000000182 0.000001085 0.000000388 16 6 0.000000034 0.000001093 -0.000000108 17 6 0.000000294 0.000001274 0.000000198 18 6 0.000000204 0.000001141 0.000000882 19 6 0.000000353 0.000001445 0.000001047 20 6 0.000000166 0.000000966 0.000000735 21 6 -0.000000158 0.000000281 -0.000000103 22 6 -0.000000002 -0.000000276 -0.000000165 23 6 -0.000000106 -0.000000703 -0.000001066 24 6 -0.000000206 -0.000000999 -0.000000410 25 6 -0.000000257 -0.000001528 -0.000000172 26 6 -0.000000246 -0.000001993 -0.000000794 27 6 -0.000000427 -0.000002380 -0.000000204 28 6 -0.000000350 -0.000002816 0.000000072 29 6 -0.000000326 -0.000002223 0.000000736 30 6 -0.000000273 -0.000002041 0.000000309 31 6 -0.000000539 -0.000003284 0.000000645 32 1 0.000000402 0.000002838 -0.000000733 33 1 0.000000308 0.000001889 0.000000810 34 1 0.000000105 0.000000986 -0.000000603 35 1 0.000000253 0.000001133 0.000001067 36 1 0.000000038 0.000000101 0.000000492 37 1 -0.000000233 -0.000001050 -0.000001402 38 1 -0.000000343 -0.000001928 -0.000001058 39 1 -0.000000464 -0.000002861 -0.000000674 40 1 -0.000000287 -0.000002441 0.000001112 41 1 -0.000000144 -0.000001438 0.000000682 42 1 0.000000117 0.000000820 0.000000474 43 1 0.000000167 0.000000714 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 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 0.000000286 RMS 0.000000058 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 92 112 DE= -1.64D-11 DEPred=-2.23D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00121 0.00284 0.00363 0.00777 Eigenvalues --- 0.01007 0.01509 0.01574 0.01686 0.01753 Eigenvalues --- 0.01820 0.01903 0.01970 0.02024 0.02083 Eigenvalues --- 0.02106 0.02129 0.02149 0.02162 0.02187 Eigenvalues --- 0.02206 0.02219 0.02244 0.02272 0.02364 Eigenvalues --- 0.02476 0.02524 0.02552 0.02585 0.02817 Eigenvalues --- 0.03307 0.03638 0.04249 0.05083 0.05699 Eigenvalues --- 0.05821 0.05932 0.06581 0.06695 0.07462 Eigenvalues --- 0.07897 0.08038 0.08966 0.09944 0.12386 Eigenvalues --- 0.12835 0.13721 0.15777 0.15890 0.15975 Eigenvalues --- 0.16002 0.16006 0.16022 0.16075 0.16214 Eigenvalues --- 0.16458 0.17088 0.18158 0.19339 0.21109 Eigenvalues --- 0.21939 0.22350 0.22711 0.22974 0.23548 Eigenvalues --- 0.23943 0.24254 0.24625 0.24867 0.24869 Eigenvalues --- 0.25155 0.25903 0.27405 0.27902 0.28500 Eigenvalues --- 0.29543 0.30186 0.30683 0.31899 0.32557 Eigenvalues --- 0.33302 0.34221 0.34409 0.34638 0.34992 Eigenvalues --- 0.35003 0.35148 0.35284 0.35371 0.35427 Eigenvalues --- 0.35471 0.35590 0.35654 0.35740 0.35929 Eigenvalues --- 0.36158 0.36364 0.37723 0.39859 0.42128 Eigenvalues --- 0.42557 0.43850 0.45803 0.45891 0.46520 Eigenvalues --- 0.46806 0.47196 0.47861 0.48366 0.49868 Eigenvalues --- 0.50768 0.51664 0.52011 0.52225 0.53503 Eigenvalues --- 0.54950 0.55424 0.56975 0.58723 0.61585 Eigenvalues --- 0.64906 0.67677 1.29988 Eigenvalue 1 is 5.35D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49332 0.48636 0.47663 0.46967 -0.07580 D75 D78 D77 D92 D80 1 -0.07302 -0.06540 -0.06262 0.06206 -0.06190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.22788265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82776 0.17224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 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-0.00001 3.06664 D55 -2.48406 -0.00000 -0.00000 -0.00000 -0.00001 -2.48407 D56 0.52024 0.00000 -0.00000 -0.00000 -0.00000 0.52024 D57 1.22965 -0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50814 D69 0.50614 0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 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-0.00000 0.01190 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 0.00000 0.00000 -0.00000 0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000030 0.000004 NO Predicted change in Energy=-6.232193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646329 5.301168 7.296629 2 9 0 -1.111858 7.921378 3.842674 3 9 0 3.888646 9.620268 3.883427 4 8 0 3.115084 5.624587 4.903703 5 1 0 3.257137 5.387646 3.965595 6 7 0 5.256364 7.457102 0.950233 7 7 0 4.349526 6.053182 2.457976 8 7 0 4.951257 7.088509 3.082109 9 7 0 2.054176 7.542695 8.479313 10 7 0 -0.390708 9.413256 15.446713 11 6 0 4.555746 6.320168 1.180945 12 6 0 5.483441 7.914727 2.169797 13 6 0 4.939469 7.173660 4.534506 14 6 0 3.539698 6.927070 5.063237 15 6 0 2.419455 8.005468 4.927333 16 6 0 1.063552 7.509363 4.595164 17 6 0 0.117135 8.360173 4.154952 18 6 0 0.345650 9.791498 4.256654 19 6 0 1.633291 10.180018 4.202769 20 6 0 2.658813 9.344518 4.365238 21 6 0 3.075364 7.577897 6.296563 22 6 0 2.296017 6.917904 7.364738 23 6 0 1.008636 5.522749 8.872127 24 6 0 1.323596 6.765070 9.351144 25 6 0 0.953260 7.318340 10.667592 26 6 0 0.296683 6.535750 11.626986 27 6 0 -0.052205 7.069671 12.857101 28 6 0 0.257867 8.404606 13.144293 29 6 0 0.916839 9.196090 12.197428 30 6 0 1.260055 8.651446 10.969043 31 6 0 -0.101425 8.963271 14.419647 32 1 0 4.187736 5.672892 0.398153 33 1 0 6.011171 8.818582 2.437656 34 1 0 0.834435 6.458560 4.722414 35 1 0 -0.485759 10.427469 4.555511 36 1 0 3.702595 8.371894 6.689579 37 1 0 0.444463 4.734120 9.347977 38 1 0 0.058054 5.498495 11.419003 39 1 0 -0.559828 6.460579 13.596374 40 1 0 1.154701 10.228765 12.426667 41 1 0 1.769881 9.254999 10.227762 42 1 0 5.325949 8.148635 4.820319 43 1 0 5.584711 6.391759 4.943953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138375 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826294 4.926263 4.195811 0.000000 5 H 3.701077 5.052031 4.280262 0.977940 0.000000 6 N 7.612959 7.009709 3.892758 4.855215 4.167969 7 N 5.593332 5.935845 3.868905 2.772926 1.977161 8 N 5.646177 6.167130 2.860254 2.972003 2.558032 9 N 2.567007 5.627218 5.366914 4.194002 5.144415 10 N 9.353216 11.721752 12.331476 11.738810 12.701511 11 C 6.848698 6.463003 4.317301 4.051946 3.210959 12 C 6.916540 6.804155 2.896336 4.281133 3.816734 13 C 4.688317 6.136471 2.741172 2.421634 2.518680 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677571 3.695095 2.419885 2.480534 2.911982 16 C 3.537467 2.338462 3.597729 2.802920 3.116064 17 C 4.643929 1.341820 3.985708 4.126955 4.327977 18 C 5.576404 2.406878 3.566713 5.044956 5.287285 19 C 5.777138 3.573089 2.345619 4.841382 5.065566 20 C 5.095768 4.064032 1.349322 3.786293 4.021758 21 C 2.868060 4.865426 3.264342 2.399387 3.203694 22 C 1.743722 5.002550 4.686019 2.898316 3.849625 23 C 1.714043 5.961989 7.069035 4.493984 5.398895 24 C 2.543265 6.132839 6.680387 4.928475 5.885577 25 C 3.989075 7.155967 7.742110 6.384724 7.345216 26 C 4.700822 8.031155 9.076297 7.346845 8.293331 27 C 6.077126 9.116367 10.127323 8.681965 9.635342 28 C 6.764194 9.414338 10.021179 9.154207 10.116628 29 C 6.302413 8.691514 8.839355 8.413462 9.367194 30 C 4.985999 7.546131 7.619322 7.027898 7.980539 31 C 8.197745 10.676088 11.285577 10.585175 11.547824 32 H 7.361107 6.708659 5.274312 4.631727 3.697840 33 H 7.418468 7.315503 2.690365 4.966922 4.657319 34 H 2.936889 2.588790 4.475322 2.435106 2.754835 35 H 6.191808 2.679669 4.498744 6.012902 6.305322 36 H 3.745143 5.611309 3.076937 3.328997 4.065004 37 H 2.444188 6.548977 8.099269 5.260867 6.108050 38 H 4.422162 8.039888 9.404645 7.197948 8.111702 39 H 6.774817 9.877921 11.140642 9.474513 10.415005 40 H 7.130231 9.173127 8.990644 9.035295 9.972282 41 H 4.923372 7.131081 6.698745 6.582938 7.508868 42 H 5.270653 6.515581 2.260378 3.356441 3.554377 43 H 4.715435 6.956765 3.797976 2.586354 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613908 6.142408 0.000000 10 N 15.680047 14.229097 13.668374 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190845 14.595468 13 C 3.609401 2.432176 1.454939 4.901286 12.349204 14 C 4.488282 2.864766 2.437915 3.775625 11.377424 15 C 4.915900 3.692467 3.264304 3.600576 10.978900 16 C 5.555891 4.181586 4.192935 4.008623 11.112866 17 C 6.123515 5.110290 5.112422 4.808377 11.352125 18 C 6.363720 5.765524 5.467844 5.080061 11.220637 19 C 5.578523 5.239562 4.671424 5.041968 11.450361 20 C 4.687416 4.162818 3.462845 4.531861 11.493623 21 C 5.775343 4.322383 3.753823 2.410075 9.955272 22 C 7.085214 5.388966 5.041857 1.300434 8.874885 23 C 9.194636 7.251499 7.177756 2.308168 7.766555 24 C 9.301660 7.561667 7.250196 1.377874 6.863503 25 C 10.628406 8.974020 8.577666 2.459861 5.388406 26 C 11.808487 10.036391 9.746051 3.743069 4.831445 27 C 13.042411 11.338001 10.981140 4.881149 3.508998 28 C 13.212790 11.681961 11.180678 5.072637 2.595990 29 C 12.180105 10.794357 10.188595 4.225119 3.509229 30 C 10.852349 9.419876 8.847116 2.838787 4.832691 31 C 14.573934 13.090498 12.553250 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564659 16.168229 33 H 2.153088 3.226285 2.128823 7.333984 14.511142 34 H 5.897448 4.200938 4.476122 4.096023 11.191148 35 H 7.402235 6.849381 6.548337 5.492668 10.938735 36 H 6.015906 4.868409 4.027415 2.570604 9.722497 37 H 10.054408 8.028795 8.069414 3.351693 7.732166 38 H 11.851316 9.951101 9.796702 4.099394 5.634642 39 H 13.955144 12.179148 11.887646 5.847077 3.488647 40 H 12.498571 11.270191 10.563892 4.858563 3.489129 41 H 10.072762 8.790664 8.116353 2.463713 5.650720 42 H 3.932000 3.305297 2.070177 4.945695 12.132587 43 H 4.146392 2.796498 2.086429 5.127192 12.455643 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622926 1.516483 0.000000 15 C 4.630269 4.123135 2.682664 1.560882 0.000000 16 C 5.026579 5.057880 3.890901 2.586398 1.481530 17 C 5.719056 5.739033 4.980641 3.820039 2.454194 18 C 6.263787 5.854411 5.294663 4.365485 2.817868 19 C 5.707066 4.907970 4.480966 3.867358 2.423163 20 C 4.783803 3.852634 3.153200 2.665936 1.471835 21 C 5.472016 4.789831 2.596755 1.469787 1.577284 22 C 6.610821 6.175819 3.881168 2.616053 2.671887 23 C 8.507182 8.406347 6.082098 4.783936 4.869878 24 C 8.797550 8.378411 6.036678 4.829441 4.723304 25 C 10.196603 9.648354 7.316115 6.184784 5.964264 26 C 11.282990 10.873934 8.500921 7.331649 7.179943 27 C 12.574879 12.065486 9.705318 8.582914 8.358591 28 C 12.881705 12.164956 9.877299 8.846298 8.505892 29 C 11.953053 11.092751 8.887753 7.932498 7.518626 30 C 10.587884 9.788078 7.558121 6.561157 6.185771 31 C 14.280702 13.503666 11.239632 10.244330 9.867941 32 H 1.080353 3.137420 4.463947 4.874005 5.392698 33 H 3.152722 1.080371 2.872472 4.071814 4.445229 34 H 5.138999 5.499958 4.171089 2.766606 2.224232 35 H 7.326281 6.901946 6.326201 5.358627 3.800607 36 H 5.939907 4.879430 2.758616 2.181523 2.210481 37 H 9.280011 9.329192 7.023243 5.722631 5.843322 38 H 11.212591 10.991851 8.604108 7.386368 7.348667 39 H 13.428764 13.007779 10.623945 9.478300 9.295972 40 H 12.381862 11.370846 9.270617 8.414838 7.923552 41 H 9.910559 8.973163 6.840426 5.934967 5.484326 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901810 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088582 4.138888 4.660650 4.591149 3.875187 23 C 4.716150 5.576512 6.321737 6.624444 6.135230 24 C 4.820886 5.567792 6.005786 6.185754 5.770235 25 C 6.076433 6.648233 6.898248 7.102505 6.836225 26 C 7.140205 7.693636 8.057548 8.377721 8.136449 27 C 8.348523 8.798946 9.029635 9.349471 9.199797 28 C 8.633550 8.990552 8.995626 9.219258 9.149851 29 C 7.788517 8.125251 7.983524 8.086779 8.024943 30 C 6.478372 6.915413 6.869645 6.946820 6.785802 31 C 9.999574 10.284719 10.206481 10.434285 10.433379 32 H 5.545093 6.156689 6.827340 6.427634 5.617491 33 H 5.554082 6.156209 6.029381 4.912735 3.902625 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382177 3.706151 2.727276 37 H 5.538454 6.342153 7.176936 7.585795 7.140504 38 H 7.184664 7.807632 8.355347 8.744831 8.444610 39 H 9.206362 9.654387 9.957173 10.338463 10.192675 40 H 8.290712 8.543386 8.221610 8.237956 8.248083 41 H 5.939050 6.356989 6.162012 6.097119 5.930211 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488297 5.517895 4.955753 3.765188 2.422328 30 C 5.126395 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297432 7.325433 9.051931 9.463203 10.891773 33 H 5.004940 6.456864 8.791490 8.601546 9.775737 34 H 2.958484 3.054357 4.257489 4.664587 6.008201 35 H 4.881897 5.286500 6.702438 6.299605 7.006782 36 H 1.085501 2.132695 4.487601 3.914773 4.949081 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298211 4.843579 2.718597 2.735297 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949405 6.155285 5.899380 4.635143 3.406685 41 H 4.468925 3.733061 4.043134 2.677195 2.147317 42 H 2.751394 4.143580 6.477007 6.201731 7.348496 43 H 3.087604 4.117346 6.093127 6.141644 7.420844 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915179 13.234556 13.615073 12.741059 11.366038 33 H 11.059407 12.181463 12.161577 11.015802 9.766555 34 H 6.925911 8.205651 8.663000 7.960949 6.634024 35 H 8.109466 8.965443 8.855062 7.866541 6.880081 36 H 6.272930 7.337072 7.316457 6.227049 4.935379 37 H 2.908881 4.244458 5.283871 5.315232 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615430 9.730291 9.748821 8.657896 7.388580 43 H 8.523315 9.739214 9.983605 9.070072 7.753099 31 32 33 34 35 31 C 0.000000 32 H 15.027501 0.000000 33 H 13.451872 4.168915 0.000000 34 H 10.059112 5.528213 6.130940 0.000000 35 H 9.979617 7.856920 7.020251 4.186049 0.000000 36 H 8.635638 6.863091 4.858796 3.969500 5.130492 37 H 6.626126 9.746422 9.768501 4.951929 7.499817 38 H 4.586281 11.770464 11.275068 6.809463 8.467469 39 H 2.674206 14.048233 13.162644 8.982825 9.873141 40 H 2.674191 13.215159 11.196172 8.583271 8.042741 41 H 4.599868 10.737725 8.880583 6.245318 6.215869 42 H 11.057446 5.194265 2.568159 4.799963 6.248133 43 H 11.346082 4.809637 3.514664 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626202 2.241144 0.000000 39 H 8.338177 4.694480 2.459336 0.000000 40 H 6.546290 6.338288 4.959182 4.301983 0.000000 41 H 4.127227 4.792609 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849666 10.700984 8.920918 43 H 3.241991 6.968884 8.559680 10.612469 9.504663 41 42 43 41 H 0.000000 42 H 6.565829 0.000000 43 H 7.118266 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277742 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3959495781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000026 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2139 1794. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000000149 -0.000001039 2 9 0.000000306 0.000001536 -0.000000040 3 9 0.000000315 0.000001265 0.000000926 4 8 0.000000091 0.000000804 -0.000000668 5 1 0.000000112 0.000001267 -0.000000969 6 7 0.000000270 0.000002403 0.000000402 7 7 0.000000157 0.000001879 -0.000000637 8 7 0.000000313 0.000001597 0.000000207 9 7 -0.000000188 -0.000000596 -0.000000082 10 7 -0.000000578 -0.000003666 0.000000714 11 6 0.000000417 0.000002615 -0.000000644 12 6 0.000000386 0.000002068 0.000000022 13 6 0.000000188 0.000000942 0.000000069 14 6 -0.000000066 0.000000863 -0.000000112 15 6 0.000000291 0.000000972 -0.000000000 16 6 0.000000285 0.000000972 -0.000000089 17 6 -0.000000071 0.000001305 0.000000188 18 6 0.000000360 0.000001312 0.000000821 19 6 0.000000246 0.000001144 0.000001195 20 6 0.000000021 0.000001067 0.000000925 21 6 0.000000225 0.000000180 0.000000021 22 6 -0.000000090 -0.000000202 -0.000000308 23 6 -0.000000221 -0.000000932 -0.000000946 24 6 -0.000000135 -0.000001099 -0.000000484 25 6 -0.000000234 -0.000001691 -0.000000233 26 6 -0.000000430 -0.000002104 -0.000000386 27 6 -0.000000363 -0.000002550 -0.000000421 28 6 -0.000000434 -0.000002527 0.000000465 29 6 -0.000000367 -0.000002427 0.000000628 30 6 -0.000000196 -0.000001481 0.000000541 31 6 -0.000000296 -0.000003420 0.000000027 32 1 0.000000312 0.000002824 -0.000000665 33 1 0.000000367 0.000001834 0.000000830 34 1 0.000000091 0.000001007 -0.000000587 35 1 0.000000212 0.000001072 0.000001082 36 1 0.000000013 0.000000010 0.000000456 37 1 -0.000000229 -0.000001005 -0.000001361 38 1 -0.000000336 -0.000001934 -0.000001069 39 1 -0.000000455 -0.000002877 -0.000000698 40 1 -0.000000302 -0.000002417 0.000001072 41 1 -0.000000188 -0.000001484 0.000000713 42 1 0.000000173 0.000000835 0.000000438 43 1 0.000000050 0.000000787 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 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 0.000000391 RMS 0.000000076 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 113 DE= 1.64D-11 DEPred=-6.23D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00082 0.00234 0.00440 0.00672 Eigenvalues --- 0.01150 0.01488 0.01575 0.01680 0.01791 Eigenvalues --- 0.01821 0.01895 0.01971 0.02021 0.02084 Eigenvalues --- 0.02113 0.02148 0.02159 0.02175 0.02186 Eigenvalues --- 0.02206 0.02216 0.02243 0.02268 0.02385 Eigenvalues --- 0.02467 0.02523 0.02551 0.02587 0.02793 Eigenvalues --- 0.03287 0.03623 0.04269 0.05132 0.05733 Eigenvalues --- 0.05856 0.05946 0.06547 0.06704 0.07457 Eigenvalues --- 0.07933 0.08219 0.09056 0.09810 0.12435 Eigenvalues --- 0.13006 0.13500 0.15720 0.15879 0.15983 Eigenvalues --- 0.16004 0.16011 0.16016 0.16066 0.16174 Eigenvalues --- 0.16427 0.17030 0.18158 0.19545 0.21094 Eigenvalues --- 0.21955 0.22247 0.22776 0.22953 0.23652 Eigenvalues --- 0.23962 0.24314 0.24685 0.24837 0.24880 Eigenvalues --- 0.25139 0.25876 0.27412 0.27889 0.28521 Eigenvalues --- 0.29375 0.30256 0.30861 0.31925 0.32703 Eigenvalues --- 0.33291 0.34194 0.34420 0.34758 0.34977 Eigenvalues --- 0.35003 0.35131 0.35281 0.35370 0.35427 Eigenvalues --- 0.35470 0.35590 0.35659 0.35741 0.35926 Eigenvalues --- 0.36172 0.36403 0.37848 0.40070 0.42148 Eigenvalues --- 0.42559 0.44100 0.45814 0.46001 0.46527 Eigenvalues --- 0.46790 0.47440 0.48026 0.48871 0.49880 Eigenvalues --- 0.50406 0.51549 0.52015 0.52221 0.53389 Eigenvalues --- 0.54862 0.55442 0.56877 0.58859 0.61841 Eigenvalues --- 0.64964 0.67630 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.14910097D-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= 1.24265561D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00020738 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00001 -0.00001 2.94963 R22 2.77750 -0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74581 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00001 0.00001 2.03199 A27 2.14730 0.00000 0.00000 0.00001 0.00001 2.14731 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10658 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08170 A37 2.01747 0.00000 0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 0.00000 0.00000 0.00000 0.00000 2.18093 A40 2.15348 0.00000 0.00000 0.00000 0.00000 2.15348 A41 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 A42 2.12905 -0.00000 0.00000 0.00000 0.00000 2.12905 A43 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A44 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 -0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94947 0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 A54 2.25099 -0.00000 0.00000 -0.00001 -0.00001 2.25099 A55 1.99651 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A57 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11657 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07534 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 -0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13766 D3 -0.00908 0.00000 0.00000 -0.00000 -0.00000 -0.00909 D4 3.13156 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0.00004 0.00004 1.22527 D23 2.30577 0.00000 0.00000 0.00004 0.00004 2.30582 D24 0.15251 0.00000 0.00000 0.00004 0.00004 0.15256 D25 -1.92446 0.00000 0.00000 0.00004 0.00004 -1.92441 D26 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D27 -3.13535 -0.00000 0.00000 0.00001 0.00001 -3.13534 D28 -0.00174 0.00000 0.00000 -0.00001 -0.00001 -0.00175 D29 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13782 D30 1.20775 0.00000 0.00000 0.00001 0.00001 1.20775 D31 -1.29209 0.00000 0.00000 0.00000 0.00000 -1.29209 D32 -2.59617 0.00000 0.00000 0.00000 0.00000 -2.59617 D33 -2.96645 0.00000 0.00000 0.00000 0.00000 -2.96645 D34 0.81689 0.00000 0.00000 0.00000 0.00000 0.81689 D35 -0.48719 0.00000 0.00000 -0.00000 -0.00000 -0.48719 D36 -0.86418 0.00000 0.00000 0.00000 0.00000 -0.86417 D37 2.91916 0.00000 0.00000 0.00000 0.00000 2.91917 D38 1.61509 0.00000 0.00000 -0.00000 -0.00000 1.61509 D39 -0.03995 -0.00000 0.00000 0.00001 0.00001 -0.03994 D40 -2.56014 -0.00000 0.00000 -0.00001 -0.00001 -2.56015 D41 2.45098 -0.00000 0.00000 0.00001 0.00001 2.45099 D42 -0.06921 -0.00000 0.00000 -0.00001 -0.00001 -0.06922 D43 0.07407 0.00000 0.00000 -0.00001 -0.00001 0.07406 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39729 0.00000 0.00000 -0.00001 -0.00001 -2.39730 D46 0.19807 0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 -0.00000 0.00000 -0.00003 -0.00003 -2.87021 D48 0.28648 -0.00000 0.00000 -0.00003 -0.00003 0.28646 D49 -0.28117 0.00000 0.00000 -0.00001 -0.00001 -0.28118 D50 2.87549 0.00000 0.00000 -0.00001 -0.00001 2.87548 D51 2.29928 -0.00000 0.00000 -0.00003 -0.00003 2.29925 D52 -0.82725 -0.00000 0.00000 -0.00003 -0.00003 -0.82727 D53 0.06233 0.00000 0.00000 0.00004 0.00004 0.06236 D54 3.06664 0.00000 0.00000 0.00003 0.00003 3.06667 D55 -2.48407 0.00000 0.00000 0.00002 0.00002 -2.48405 D56 0.52024 0.00000 0.00000 0.00001 0.00001 0.52025 D57 1.22964 0.00000 0.00000 0.00004 0.00004 1.22968 D58 -2.04924 0.00000 0.00000 0.00003 0.00003 -2.04921 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 0.00000 -0.00001 -0.00001 2.32194 D62 -0.03008 0.00000 0.00000 -0.00001 -0.00001 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50814 -0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43521 D71 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 0.00000 -0.00002 -0.00002 2.74659 D74 -0.25212 -0.00000 0.00000 -0.00001 -0.00001 -0.25213 D75 -0.11294 0.00000 0.00000 0.00000 0.00000 -0.11293 D76 3.01542 0.00000 0.00000 -0.00000 -0.00000 3.01542 D77 1.20661 0.00000 0.00000 -0.00000 -0.00000 1.20661 D78 -1.94822 0.00000 0.00000 -0.00001 -0.00001 -1.94823 D79 -2.73021 0.00000 0.00000 -0.00000 -0.00000 -2.73021 D80 0.39815 0.00000 0.00000 -0.00001 -0.00001 0.39814 D81 0.00819 -0.00000 0.00000 0.00001 0.00001 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13235 0.00000 0.00000 0.00004 0.00004 -3.13231 D84 0.00325 -0.00000 0.00000 0.00003 0.00003 0.00327 D85 -3.05914 0.00000 0.00000 0.00035 0.00035 -3.05880 D86 0.08376 0.00000 0.00000 0.00035 0.00035 0.08411 D87 0.08869 0.00000 0.00000 0.00037 0.00037 0.08906 D88 -3.05158 0.00000 0.00000 0.00036 0.00036 -3.05122 D89 -3.13539 0.00000 0.00000 0.00002 0.00002 -3.13537 D90 0.01190 0.00000 0.00000 0.00004 0.00004 0.01195 D91 0.00489 0.00000 0.00000 0.00002 0.00002 0.00491 D92 -3.13100 -0.00000 0.00000 0.00005 0.00005 -3.13095 D93 3.13650 -0.00000 0.00000 -0.00002 -0.00002 3.13649 D94 -0.00397 -0.00000 0.00000 -0.00001 -0.00001 -0.00399 D95 -0.00380 -0.00000 0.00000 -0.00002 -0.00002 -0.00382 D96 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13889 D97 -0.00249 0.00000 0.00000 -0.00001 -0.00001 -0.00250 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 0.00000 -0.00003 -0.00003 3.13344 D100 -0.00538 0.00000 0.00000 -0.00002 -0.00002 -0.00540 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00002 -0.00002 3.13782 D104 -0.00217 -0.00000 0.00000 -0.00001 -0.00001 -0.00219 D105 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14064 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001194 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-8.765503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646231 5.301187 7.296592 2 9 0 -1.111840 7.921575 3.842705 3 9 0 3.888734 9.620234 3.883430 4 8 0 3.115017 5.624571 4.903680 5 1 0 3.257045 5.387644 3.965565 6 7 0 5.256418 7.457049 0.950242 7 7 0 4.349452 6.053178 2.457953 8 7 0 4.951256 7.088449 3.082109 9 7 0 2.054175 7.542681 8.479309 10 7 0 -0.390754 9.413245 15.446694 11 6 0 4.555708 6.320167 1.180929 12 6 0 5.483516 7.914638 2.169815 13 6 0 4.939465 7.173577 4.534508 14 6 0 3.539681 6.927037 5.063229 15 6 0 2.419488 8.005479 4.927331 16 6 0 1.063560 7.509441 4.595158 17 6 0 0.117174 8.360305 4.154983 18 6 0 0.345754 9.791618 4.256725 19 6 0 1.633411 10.180082 4.202836 20 6 0 2.658898 9.344531 4.365264 21 6 0 3.075372 7.577867 6.296563 22 6 0 2.295989 6.917894 7.364725 23 6 0 1.008550 5.522771 8.872095 24 6 0 1.323570 6.765070 9.351131 25 6 0 0.953250 7.318333 10.667585 26 6 0 0.297014 6.535629 11.627118 27 6 0 -0.051885 7.069550 12.857231 28 6 0 0.257843 8.404595 13.144280 29 6 0 0.916487 9.196190 12.197280 30 6 0 1.259715 8.651547 10.968898 31 6 0 -0.101462 8.963260 14.419630 32 1 0 4.187655 5.672930 0.398124 33 1 0 6.011314 8.818447 2.437694 34 1 0 0.834400 6.458644 4.722379 35 1 0 -0.485625 10.427614 4.555614 36 1 0 3.702632 8.371833 6.689593 37 1 0 0.444314 4.734177 9.347928 38 1 0 0.058686 5.498281 11.419252 39 1 0 -0.559241 6.460370 13.596615 40 1 0 1.154087 10.228950 12.426412 41 1 0 1.769289 9.255184 10.227511 42 1 0 5.325982 8.148534 4.820336 43 1 0 5.584673 6.391645 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138358 0.000000 3 F 5.944129 5.281367 0.000000 4 O 2.826294 4.926279 4.195816 0.000000 5 H 3.701073 5.052035 4.280256 0.977940 0.000000 6 N 7.612972 7.009767 3.892752 4.855228 4.167985 7 N 5.593328 5.935836 3.868867 2.772925 1.977164 8 N 5.646181 6.167150 2.860245 2.972008 2.558043 9 N 2.567009 5.627194 5.366930 4.194002 5.144411 10 N 9.353207 11.721672 12.331501 11.738808 12.701504 11 C 6.848701 6.463022 4.317269 4.051952 3.210969 12 C 6.916555 6.804214 2.896353 4.281146 3.816751 13 C 4.688320 6.136480 2.741180 2.421636 2.518688 14 C 3.349097 4.910747 2.960925 1.379208 1.911670 15 C 3.677570 3.695096 2.419885 2.480534 2.911968 16 C 3.537462 2.338462 3.597723 2.802927 3.116053 17 C 4.643912 1.341819 3.985702 4.126966 4.327976 18 C 5.576379 2.406877 3.566711 5.044963 5.287284 19 C 5.777119 3.573087 2.345619 4.841386 5.065564 20 C 5.095764 4.064030 1.349323 3.786297 4.021753 21 C 2.868061 4.865419 3.264358 2.399387 3.203690 22 C 1.743723 5.002530 4.686032 2.898316 3.849621 23 C 1.714044 5.961969 7.069048 4.493983 5.398891 24 C 2.543264 6.132820 6.680403 4.928473 5.885571 25 C 3.989072 7.155940 7.742129 6.384721 7.345209 26 C 4.700818 8.031364 9.076340 7.346822 8.293314 27 C 6.077121 9.116530 10.127367 8.681947 9.635328 28 C 6.764187 9.414279 10.021202 9.154205 10.116621 29 C 6.302406 8.691242 8.839353 8.413477 9.367196 30 C 4.985994 7.545844 7.619314 7.027916 7.980543 31 C 8.197737 10.676016 11.285601 10.585173 11.547817 32 H 7.361107 6.708665 5.274269 4.631730 3.697845 33 H 7.418488 7.315583 2.690420 4.966937 4.657338 34 H 2.936895 2.588792 4.475315 2.435110 2.754817 35 H 6.191771 2.679668 4.498745 6.012903 6.305318 36 H 3.745144 5.611296 3.076961 3.328998 4.065005 37 H 2.444194 6.548939 8.099279 5.260874 6.108052 38 H 4.422157 8.040308 9.404700 7.197902 8.111670 39 H 6.774814 9.878221 11.140700 9.474485 10.414985 40 H 7.130225 9.172700 8.990627 9.035322 9.972292 41 H 4.923365 7.130580 6.698707 6.582972 7.508878 42 H 5.270655 6.515584 2.260393 3.356442 3.554384 43 H 4.715439 6.956775 3.797986 2.586354 2.717187 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182208 6.613897 6.142407 0.000000 10 N 15.680062 14.229089 13.668383 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412549 12 C 1.322240 2.198673 1.340959 7.190858 14.595491 13 C 3.609401 2.432178 1.454939 4.901285 12.349216 14 C 4.488291 2.864755 2.437916 3.775625 11.377429 15 C 4.915911 3.692434 3.264298 3.600581 10.978900 16 C 5.555917 4.181559 4.192939 4.008622 11.112845 17 C 6.123566 5.110276 5.112438 4.808355 11.352066 18 C 6.363777 5.765511 5.467860 5.080023 11.220561 19 C 5.578570 5.239545 4.671436 5.041939 11.450311 20 C 4.687437 4.162789 3.462845 4.531856 11.493615 21 C 5.775353 4.322370 3.753823 2.410075 9.955277 22 C 7.085225 5.388956 5.041858 1.300434 8.874885 23 C 9.194648 7.251494 7.177758 2.308170 7.766543 24 C 9.301669 7.561656 7.250194 1.377874 6.863499 25 C 10.628416 8.974010 8.577665 2.459861 5.388403 26 C 11.808487 10.036363 9.746012 3.743056 4.831444 27 C 13.042415 11.337978 10.981110 4.881141 3.508997 28 C 13.212802 11.681952 11.180682 5.072638 2.595989 29 C 12.180126 10.794362 10.188634 4.225132 3.509228 30 C 10.852369 9.419882 8.847157 2.838803 4.832689 31 C 14.573948 13.090490 12.553257 6.477054 1.158031 32 H 2.151783 2.100872 3.128987 8.564651 16.168217 33 H 2.153088 3.226285 2.128823 7.334005 14.511179 34 H 5.897462 4.200906 4.476119 4.096036 11.191140 35 H 7.402298 6.849368 6.548352 5.492614 10.938627 36 H 6.015915 4.868400 4.027416 2.570600 9.722507 37 H 10.054427 8.028799 8.069424 3.351693 7.732138 38 H 11.851302 9.951053 9.796623 4.099367 5.634645 39 H 13.955143 12.179116 11.887594 5.847065 3.488646 40 H 12.498600 11.270208 10.563959 4.858582 3.489127 41 H 10.072789 8.790683 8.116429 2.463745 5.650719 42 H 3.931999 3.305296 2.070177 4.945691 12.132602 43 H 4.146386 2.796516 2.086431 5.127190 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481677 2.537112 0.000000 14 C 4.058677 3.622940 1.516484 0.000000 15 C 4.630253 4.123156 2.682659 1.560877 0.000000 16 C 5.026573 5.057914 3.890903 2.586399 1.481531 17 C 5.719068 5.739088 4.980648 3.820042 2.454194 18 C 6.263802 5.854472 5.294666 4.365483 2.817867 19 C 5.707073 4.908025 4.480968 3.867356 2.423160 20 C 4.783791 3.852669 3.153200 2.665935 1.471834 21 C 5.472012 4.789846 2.596754 1.469787 1.577286 22 C 6.610820 6.175833 3.881168 2.616053 2.671888 23 C 8.507185 8.406361 6.082098 4.783936 4.869882 24 C 8.797548 8.378422 6.036674 4.829439 4.723310 25 C 10.196601 9.648366 7.316112 6.184783 5.964271 26 C 11.282986 10.873916 8.500850 7.331625 7.180007 27 C 12.574876 12.065475 9.705262 8.582896 8.358645 28 C 12.881702 12.164974 9.877306 8.846300 8.505895 29 C 11.953051 11.092799 8.887823 7.932521 7.518574 30 C 10.587882 9.788125 7.558196 6.561181 6.185710 31 C 14.280700 13.503687 11.239642 10.244333 9.867942 32 H 1.080353 3.137419 4.463948 4.873998 5.392673 33 H 3.152722 1.080371 2.872470 4.071834 4.445269 34 H 5.138985 5.499980 4.171089 2.766607 2.224233 35 H 7.326299 6.902009 6.326200 5.358619 3.800604 36 H 5.939904 4.879444 2.758617 2.181524 2.210484 37 H 9.280021 9.329212 7.023252 5.722637 5.843321 38 H 11.212581 10.991799 8.603971 7.386318 7.348773 39 H 13.428761 13.007750 10.623852 9.478271 9.296057 40 H 12.381861 11.370918 9.270735 8.414876 7.923463 41 H 9.910556 8.973239 6.840570 5.935012 5.484198 42 H 4.145062 2.665480 1.087030 2.177596 2.911979 43 H 3.901819 3.166315 1.093321 2.117278 3.552905 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758799 2.369146 1.346056 0.000000 20 C 2.442440 2.733730 2.358454 1.332723 0.000000 21 C 2.635687 3.734903 4.063551 3.637921 2.650371 22 C 3.088578 4.138868 4.660619 4.591125 3.875182 23 C 4.716150 5.576494 6.321708 6.624423 6.135228 24 C 4.820889 5.567774 6.005754 6.185730 5.770233 25 C 6.076434 6.648211 6.898210 7.102479 6.836224 26 C 7.140333 7.693801 8.057700 8.377826 8.136519 27 C 8.348626 8.799076 9.029754 9.349555 9.199857 28 C 8.633537 8.990506 8.995565 9.219217 9.149845 29 C 7.788389 8.125032 7.983275 8.086604 8.024866 30 C 6.478228 6.915175 6.869377 6.946630 6.785714 31 C 9.999556 10.284665 10.206411 10.434239 10.433371 32 H 5.545074 6.156686 6.827342 6.427628 5.617468 33 H 5.554135 6.156286 6.029469 4.912820 3.902689 34 H 1.082993 2.110134 3.400637 3.841542 3.432881 35 H 3.304129 2.190352 1.088585 2.162415 3.331265 36 H 3.477798 4.390887 4.382153 3.706130 2.727275 37 H 5.538445 6.342120 7.176891 7.585763 7.140496 38 H 7.184900 7.807958 8.355653 8.745038 8.444731 39 H 9.206533 9.654621 9.957398 10.338620 10.192774 40 H 8.290504 8.543041 8.221219 8.237678 8.247954 41 H 5.938777 6.356563 6.161534 6.096771 5.930036 42 H 4.315946 5.255399 5.274472 4.259527 2.958181 43 H 4.670288 5.864438 6.283181 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613839 2.216926 1.368218 0.000000 25 C 4.865859 3.587782 2.539860 1.475225 0.000000 26 C 6.100848 4.723349 3.020318 2.507305 1.401419 27 C 7.285635 5.975210 4.404356 3.778534 2.422135 28 C 7.450717 6.306154 5.207690 4.267528 2.792414 29 C 6.488314 5.517903 4.955738 3.765186 2.422326 30 C 5.126413 4.131522 3.774772 2.485969 1.400774 31 C 8.831524 7.726770 6.621498 5.705475 4.230372 32 H 6.297423 7.325426 9.051930 9.463196 10.891765 33 H 5.004964 6.456886 8.791509 8.601564 9.775758 34 H 2.958491 3.054366 4.257503 4.664604 6.008217 35 H 4.881871 5.286456 6.702392 6.299555 7.006724 36 H 1.085500 2.132694 4.487599 3.914768 4.949078 37 H 4.931517 3.482874 1.080120 2.213058 2.945908 38 H 6.298175 4.843554 2.718612 2.735290 2.162831 39 H 8.231037 6.870089 5.065388 4.654241 3.406311 40 H 6.949433 6.155299 5.899362 4.635142 3.406684 41 H 4.468960 3.733080 4.043116 2.677195 2.147318 42 H 2.751391 4.143579 6.477005 6.201724 7.348492 43 H 3.087602 4.117347 6.093126 6.141638 7.420839 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428143 1.399015 0.000000 30 C 2.416020 2.790844 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722569 32 H 11.915186 13.234560 13.615062 12.741035 11.366013 33 H 11.059385 12.181451 12.161607 11.015873 9.766626 34 H 6.926048 8.205762 8.663000 7.960845 6.633907 35 H 8.109639 8.965577 8.854973 7.866218 6.879741 36 H 6.272880 7.337035 7.316463 6.227100 4.935436 37 H 2.908889 4.244453 5.283846 5.315197 4.317199 38 H 1.084481 2.132813 3.385564 3.875007 3.404170 39 H 2.148896 1.084066 2.156906 3.408904 3.874888 40 H 3.874798 3.409073 2.155657 1.084226 2.150280 41 H 3.394476 3.874157 3.393451 2.147263 1.083373 42 H 8.615350 9.730228 9.748828 8.657975 7.388664 43 H 8.523194 9.739116 9.983614 9.070186 7.753222 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451906 4.168915 0.000000 34 H 10.059107 5.528186 6.130978 0.000000 35 H 9.979516 7.856926 7.020343 4.186049 0.000000 36 H 8.635646 6.863083 4.858819 3.969506 5.130458 37 H 6.626098 9.746427 9.768525 4.951935 7.499752 38 H 4.586283 11.770478 11.275002 6.809710 8.467829 39 H 2.674205 14.048247 13.162608 8.983001 9.873406 40 H 2.674190 13.215126 11.196278 8.583096 8.042237 41 H 4.599868 10.737686 8.880696 6.245089 6.215276 42 H 11.057458 5.194263 2.568160 4.799962 6.248125 43 H 11.346096 4.809649 3.514640 4.755910 7.299888 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626109 2.241194 0.000000 39 H 8.338118 4.694487 2.459341 0.000000 40 H 6.546377 6.338246 4.959183 4.301983 0.000000 41 H 4.127346 4.792570 4.296594 4.958215 2.482309 42 H 2.485810 7.482486 8.849516 10.700880 8.921055 43 H 3.241991 6.968898 8.559451 10.612307 9.504855 41 42 43 41 H 0.000000 42 H 6.565995 0.000000 43 H 7.118501 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637781 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966961165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000252 0.000186 -0.000123 Rot= 1.000000 -0.000004 0.000002 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2908 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000019 0.000000067 -0.000001015 2 9 -0.000000308 0.000001166 -0.000000224 3 9 0.000000004 0.000001194 0.000001258 4 8 -0.000000182 0.000001397 -0.000000718 5 1 0.000000236 0.000001204 -0.000001061 6 7 0.000000206 0.000002382 -0.000000041 7 7 0.000000291 0.000001935 -0.000000334 8 7 0.000000410 0.000001431 -0.000000601 9 7 -0.000000164 -0.000000980 0.000000041 10 7 -0.000000486 -0.000003817 0.000000442 11 6 0.000000328 0.000002484 -0.000000411 12 6 0.000000239 0.000002127 0.000001125 13 6 -0.000000375 0.000001024 0.000000153 14 6 0.000001044 0.000000443 -0.000000584 15 6 -0.000000501 0.000000963 0.000000901 16 6 0.000000194 0.000000879 -0.000000077 17 6 0.000000970 0.000001888 0.000000405 18 6 0.000000009 0.000000876 0.000000887 19 6 0.000000372 0.000000914 0.000001143 20 6 0.000000692 0.000001504 0.000000239 21 6 -0.000000447 0.000000207 -0.000000169 22 6 0.000000050 -0.000000364 -0.000000382 23 6 -0.000000184 -0.000000509 -0.000000831 24 6 -0.000000240 -0.000001056 -0.000000421 25 6 -0.000000219 -0.000001444 -0.000000134 26 6 -0.000000156 -0.000001822 -0.000000669 27 6 -0.000000325 -0.000002571 -0.000000435 28 6 -0.000000372 -0.000002909 -0.000000140 29 6 -0.000000331 -0.000002306 0.000000805 30 6 -0.000000393 -0.000002184 0.000000154 31 6 -0.000000508 -0.000002873 0.000001099 32 1 0.000000409 0.000002827 -0.000000808 33 1 0.000000355 0.000001907 0.000000675 34 1 0.000000057 0.000000961 -0.000000539 35 1 0.000000305 0.000001320 0.000001043 36 1 0.000000159 0.000000102 0.000000350 37 1 -0.000000257 -0.000001089 -0.000001387 38 1 -0.000000446 -0.000002050 -0.000001084 39 1 -0.000000534 -0.000002908 -0.000000693 40 1 -0.000000211 -0.000002378 0.000001118 41 1 -0.000000120 -0.000001451 0.000000785 42 1 0.000000178 0.000000831 0.000000406 43 1 0.000000233 0.000000680 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003817 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 0.000000609 RMS 0.000000118 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 114 DE= 7.28D-11 DEPred=-8.77D-11 R=-8.30D-01 Trust test=-8.30D-01 RLast= 7.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00094 0.00246 0.00334 0.00752 Eigenvalues --- 0.01198 0.01480 0.01580 0.01657 0.01795 Eigenvalues --- 0.01822 0.01895 0.01992 0.02021 0.02084 Eigenvalues --- 0.02111 0.02148 0.02162 0.02180 0.02187 Eigenvalues --- 0.02206 0.02218 0.02240 0.02265 0.02394 Eigenvalues --- 0.02441 0.02522 0.02552 0.02584 0.02811 Eigenvalues --- 0.03289 0.03597 0.04251 0.05197 0.05723 Eigenvalues --- 0.05829 0.05942 0.06578 0.06708 0.07461 Eigenvalues --- 0.07940 0.08165 0.09162 0.10025 0.12299 Eigenvalues --- 0.13105 0.14173 0.15683 0.15878 0.15984 Eigenvalues --- 0.16004 0.16005 0.16017 0.16072 0.16179 Eigenvalues --- 0.16461 0.17024 0.18152 0.19797 0.21116 Eigenvalues --- 0.21954 0.22255 0.22788 0.22914 0.23667 Eigenvalues --- 0.23968 0.24301 0.24701 0.24775 0.24895 Eigenvalues --- 0.25132 0.25884 0.27437 0.27892 0.28723 Eigenvalues --- 0.29340 0.30163 0.30819 0.31931 0.32840 Eigenvalues --- 0.33260 0.34201 0.34334 0.34596 0.34967 Eigenvalues --- 0.35004 0.35126 0.35276 0.35369 0.35428 Eigenvalues --- 0.35471 0.35591 0.35663 0.35754 0.35928 Eigenvalues --- 0.36184 0.36360 0.37659 0.40189 0.42194 Eigenvalues --- 0.42559 0.43758 0.45798 0.45934 0.46565 Eigenvalues --- 0.46613 0.47367 0.48072 0.49622 0.49845 Eigenvalues --- 0.50253 0.51721 0.51997 0.52132 0.53412 Eigenvalues --- 0.54714 0.55422 0.56922 0.58878 0.61867 Eigenvalues --- 0.64939 0.67485 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.47058398D-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: 0.46108 0.53892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77750 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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3.06665 D55 -2.48405 -0.00000 -0.00001 -0.00000 -0.00001 -2.48406 D56 0.52025 -0.00000 -0.00001 -0.00000 -0.00001 0.52024 D57 1.22968 -0.00000 -0.00002 -0.00000 -0.00002 1.22966 D58 -2.04921 -0.00000 -0.00002 -0.00000 -0.00002 -2.04923 D59 -0.20643 -0.00000 -0.00001 -0.00000 -0.00001 -0.20643 D60 -2.55847 -0.00000 -0.00001 0.00000 -0.00000 -2.55847 D61 2.32194 0.00000 0.00001 0.00000 0.00001 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00001 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 0.00000 -0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83369 D68 0.50814 0.00000 -0.00000 0.00000 -0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 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0.01193 D91 0.00491 0.00000 -0.00001 0.00000 -0.00001 0.00490 D92 -3.13095 -0.00000 -0.00002 -0.00000 -0.00003 -3.13098 D93 3.13649 0.00000 0.00001 -0.00000 0.00001 3.13649 D94 -0.00399 -0.00000 0.00001 -0.00000 0.00000 -0.00398 D95 -0.00382 0.00000 0.00001 -0.00000 0.00001 -0.00381 D96 3.13889 -0.00000 0.00001 -0.00000 0.00001 3.13890 D97 -0.00250 -0.00000 0.00001 0.00000 0.00001 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13344 0.00000 0.00002 0.00000 0.00002 3.13346 D100 -0.00540 0.00000 0.00001 0.00000 0.00001 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D104 -0.00219 0.00000 0.00001 -0.00000 0.00001 -0.00218 D105 0.00212 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000620 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-5.835071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646338 5.301153 7.296631 2 9 0 -1.111846 7.921488 3.842742 3 9 0 3.888701 9.620245 3.883434 4 8 0 3.115058 5.624574 4.903688 5 1 0 3.257082 5.387647 3.965572 6 7 0 5.256353 7.457089 0.950220 7 7 0 4.349460 6.053189 2.457947 8 7 0 4.951248 7.088477 3.082092 9 7 0 2.054192 7.542681 8.479312 10 7 0 -0.390801 9.413276 15.446666 11 6 0 4.555682 6.320186 1.180919 12 6 0 5.483464 7.914684 2.169789 13 6 0 4.939476 7.173607 4.534491 14 6 0 3.539703 6.927047 5.063231 15 6 0 2.419486 8.005470 4.927347 16 6 0 1.063565 7.509404 4.595190 17 6 0 0.117163 8.360245 4.155008 18 6 0 0.345717 9.791564 4.256729 19 6 0 1.633366 10.180050 4.202830 20 6 0 2.658870 9.344522 4.365268 21 6 0 3.075396 7.577870 6.296569 22 6 0 2.296036 6.917885 7.364740 23 6 0 1.008640 5.522740 8.872126 24 6 0 1.323606 6.765060 9.351142 25 6 0 0.953261 7.318334 10.667585 26 6 0 0.296842 6.535692 11.627044 27 6 0 -0.052070 7.069619 12.857150 28 6 0 0.257823 8.404612 13.144266 29 6 0 0.916642 9.196147 12.197338 30 6 0 1.259883 8.651496 10.968962 31 6 0 -0.101496 8.963285 14.419609 32 1 0 4.187633 5.672940 0.398120 33 1 0 6.011241 8.818508 2.437657 34 1 0 0.834424 6.458605 4.722428 35 1 0 -0.485672 10.427550 4.555612 36 1 0 3.702648 8.371849 6.689589 37 1 0 0.444446 4.734123 9.347972 38 1 0 0.058367 5.498389 11.419123 39 1 0 -0.559570 6.460487 13.596475 40 1 0 1.154367 10.228867 12.426520 41 1 0 1.769592 9.255088 10.227632 42 1 0 5.325983 8.148570 4.820312 43 1 0 5.584700 6.391685 4.943923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138393 0.000000 3 F 5.944128 5.281373 0.000000 4 O 2.826290 4.926270 4.195811 0.000000 5 H 3.701071 5.052026 4.280255 0.977940 0.000000 6 N 7.612963 7.009730 3.892745 4.855221 4.167976 7 N 5.593325 5.935828 3.868876 2.772924 1.977162 8 N 5.646174 6.167139 2.860246 2.972005 2.558038 9 N 2.567007 5.627173 5.366917 4.194003 5.144412 10 N 9.353211 11.721621 12.331477 11.738812 12.701506 11 C 6.848696 6.462998 4.317273 4.051948 3.210963 12 C 6.916544 6.804185 2.896341 4.281139 3.816743 13 C 4.688310 6.136476 2.741175 2.421634 2.518685 14 C 3.349094 4.910744 2.960919 1.379208 1.911670 15 C 3.677580 3.695095 2.419885 2.480534 2.911972 16 C 3.537482 2.338462 3.597727 2.802923 3.116054 17 C 4.643944 1.341820 3.985706 4.126960 4.327970 18 C 5.576415 2.406878 3.566712 5.044959 5.287278 19 C 5.777145 3.573088 2.345619 4.841382 5.065558 20 C 5.095777 4.064032 1.349322 3.786293 4.021751 21 C 2.868060 4.865422 3.264350 2.399387 3.203691 22 C 1.743723 5.002534 4.686024 2.898315 3.849622 23 C 1.714044 5.961976 7.069042 4.493981 5.398890 24 C 2.543265 6.132799 6.680391 4.928474 5.885572 25 C 3.989073 7.155903 7.742113 6.384724 7.345211 26 C 4.700820 8.031202 9.076311 7.346836 8.293322 27 C 6.077124 9.116378 10.127336 8.681959 9.635335 28 C 6.764190 9.414231 10.021180 9.154209 10.116623 29 C 6.302410 8.691306 8.839344 8.413472 9.367193 30 C 4.985997 7.545928 7.619309 7.027908 7.980539 31 C 8.197741 10.675967 11.285577 10.585177 11.547819 32 H 7.361104 6.708640 5.274276 4.631727 3.697841 33 H 7.418476 7.315550 2.690396 4.966930 4.657330 34 H 2.936907 2.588791 4.475320 2.435109 2.754824 35 H 6.191817 2.679669 4.498744 6.012902 6.305314 36 H 3.745141 5.611302 3.076949 3.328998 4.065004 37 H 2.444190 6.548961 8.099275 5.260868 6.108047 38 H 4.422159 8.040047 9.404667 7.197929 8.111687 39 H 6.774815 9.877998 11.140662 9.474502 10.414995 40 H 7.130228 9.172838 8.990624 9.035310 9.972284 41 H 4.923369 7.130778 6.698718 6.582955 7.508870 42 H 5.270647 6.515585 2.260387 3.356441 3.554382 43 H 4.715421 6.956768 3.797980 2.586351 2.717181 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613901 6.142412 0.000000 10 N 15.680050 14.229093 13.668389 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412542 12 C 1.322241 2.198673 1.340958 7.190854 14.595487 13 C 3.609401 2.432178 1.454939 4.901295 12.349232 14 C 4.488285 2.864758 2.437915 3.775627 11.377430 15 C 4.915901 3.692444 3.264301 3.600565 10.978875 16 C 5.555899 4.181564 4.192937 4.008597 11.112805 17 C 6.123532 5.110271 5.112428 4.808337 11.352024 18 C 6.363736 5.765503 5.467849 5.080017 11.220528 19 C 5.578532 5.239539 4.671426 5.041935 11.450286 20 C 4.687417 4.162792 3.462842 4.531846 11.493590 21 C 5.775345 4.322373 3.753823 2.410076 9.955276 22 C 7.085217 5.388958 5.041857 1.300434 8.874885 23 C 9.194639 7.251493 7.177756 2.308169 7.766549 24 C 9.301661 7.561659 7.250198 1.377874 6.863501 25 C 10.628407 8.974013 8.577671 2.459861 5.388404 26 C 11.808485 10.036377 9.746039 3.743063 4.831444 27 C 13.042410 11.337989 10.981133 4.881146 3.508997 28 C 13.212792 11.681956 11.180688 5.072638 2.595990 29 C 12.180110 10.794358 10.188622 4.225125 3.509229 30 C 10.852354 9.419876 8.847142 2.838795 4.832690 31 C 14.573936 13.090494 12.553263 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564647 16.168207 33 H 2.153087 3.226285 2.128824 7.334001 14.511175 34 H 5.897456 4.200918 4.476123 4.096002 11.191092 35 H 7.402253 6.849360 6.548341 5.492613 10.938593 36 H 6.015908 4.868402 4.027416 2.570610 9.722515 37 H 10.054413 8.028792 8.069417 3.351693 7.732152 38 H 11.851308 9.951078 9.796670 4.099382 5.634643 39 H 13.955141 12.179132 11.887629 5.847072 3.488646 40 H 12.498580 11.270197 10.563933 4.858572 3.489129 41 H 10.072770 8.790670 8.116396 2.463728 5.650720 42 H 3.931998 3.305297 2.070177 4.945705 12.132622 43 H 4.146391 2.796511 2.086431 5.127208 12.455691 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058675 3.622933 1.516484 0.000000 15 C 4.630253 4.123146 2.682663 1.560880 0.000000 16 C 5.026566 5.057897 3.890903 2.586399 1.481530 17 C 5.719047 5.739060 4.980644 3.820040 2.454194 18 C 6.263776 5.854438 5.294664 4.365484 2.817868 19 C 5.707051 4.907993 4.480966 3.867356 2.423161 20 C 4.783783 3.852648 3.153200 2.665934 1.471835 21 C 5.472010 4.789838 2.596756 1.469787 1.577285 22 C 6.610816 6.175826 3.881170 2.616053 2.671884 23 C 8.507179 8.406353 6.082098 4.783935 4.869879 24 C 8.797544 8.378418 6.036684 4.829441 4.723297 25 C 10.196596 9.648363 7.316126 6.184785 5.964252 26 C 11.282983 10.873930 8.500900 7.331640 7.179959 27 C 12.574871 12.065486 9.705307 8.582909 8.358599 28 C 12.881696 12.164970 9.877321 8.846302 8.505872 29 C 11.953044 11.092779 8.887805 7.932512 7.518578 30 C 10.587875 9.788104 7.558173 6.561171 6.185721 31 C 14.280693 13.503682 11.239657 10.244335 9.867917 32 H 1.080353 3.137420 4.463948 4.873998 5.392675 33 H 3.152722 1.080370 2.872471 4.071826 4.445255 34 H 5.138989 5.499973 4.171091 2.766607 2.224232 35 H 7.326271 6.901973 6.326201 5.358623 3.800606 36 H 5.939902 4.879436 2.758618 2.181523 2.210482 37 H 9.280011 9.329200 7.023245 5.722633 5.843322 38 H 11.212583 10.991830 8.604053 7.386347 7.348707 39 H 13.428757 13.007771 10.623916 9.478289 9.295995 40 H 12.381852 11.370886 9.270694 8.414859 7.923484 41 H 9.910549 8.973203 6.840511 5.934990 5.484244 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901819 3.166321 1.093321 2.117277 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635686 3.734908 4.063562 3.637930 2.650373 22 C 3.088573 4.138873 4.660633 4.591136 3.875184 23 C 4.716146 5.576502 6.321726 6.624436 6.135231 24 C 4.820866 5.567759 6.005750 6.185728 5.770225 25 C 6.076401 6.648180 6.898191 7.102466 6.836208 26 C 7.140235 7.693673 8.057583 8.377745 8.136468 27 C 8.348534 8.798956 9.029643 9.349477 9.199806 28 C 8.633500 8.990468 8.995536 9.219196 9.149823 29 C 7.788411 8.125083 7.983342 8.086651 8.024880 30 C 6.478263 6.915245 6.869463 6.946691 6.785738 31 C 9.999517 10.284625 10.206379 10.434215 10.433348 32 H 5.545070 6.156666 6.827316 6.427607 5.617463 33 H 5.554115 6.156254 6.029431 4.912781 3.902661 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390893 4.382167 3.706142 2.727276 37 H 5.538450 6.342141 7.176921 7.585785 7.140503 38 H 7.184752 7.807755 8.355465 8.744911 8.444657 39 H 9.206407 9.654447 9.957232 10.338505 10.192703 40 H 8.290563 8.543152 8.221352 8.237773 8.247992 41 H 5.938880 6.356731 6.161729 6.096914 5.930104 42 H 4.315949 5.255401 5.274477 4.259532 2.958185 43 H 4.670286 5.864434 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507307 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126404 4.131518 3.774780 2.485970 1.400774 31 C 8.831523 7.726771 6.621504 5.705477 4.230374 32 H 6.297423 7.325423 9.051924 9.463191 10.891758 33 H 5.004954 6.456877 8.791501 8.601561 9.775756 34 H 2.958485 3.054351 4.257487 4.664570 6.008173 35 H 4.881886 5.286478 6.702420 6.299558 7.006709 36 H 1.085500 2.132697 4.487602 3.914776 4.949088 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298195 4.843568 2.718603 2.735294 2.162832 39 H 8.231048 6.870096 5.065385 4.654242 3.406311 40 H 6.949419 6.155292 5.899371 4.635142 3.406684 41 H 4.468942 3.733070 4.043126 2.677196 2.147317 42 H 2.751395 4.143583 6.477008 6.201737 7.348510 43 H 3.087604 4.117349 6.093125 6.141654 7.420864 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915172 13.234546 13.615053 12.741033 11.366012 33 H 11.059405 12.181468 12.161604 11.015849 9.766600 34 H 6.925941 8.205663 8.662954 7.960853 6.633926 35 H 8.109503 8.965447 8.854944 7.866309 6.879854 36 H 6.272914 7.337064 7.316471 6.227086 4.935417 37 H 2.908884 4.244455 5.283859 5.315215 4.317216 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615407 9.730280 9.748847 8.657957 7.388640 43 H 8.523280 9.739196 9.983643 9.070160 7.753186 31 32 33 34 35 31 C 0.000000 32 H 15.027480 0.000000 33 H 13.451903 4.168915 0.000000 34 H 10.059060 5.528193 6.130967 0.000000 35 H 9.979484 7.856897 7.020302 4.186049 0.000000 36 H 8.635654 6.863083 4.858810 3.969500 5.130477 37 H 6.626113 9.746418 9.768513 4.951926 7.499796 38 H 4.586282 11.770463 11.275044 6.809552 8.467608 39 H 2.674206 14.048229 13.162638 8.982869 9.873209 40 H 2.674190 13.215126 11.196236 8.583138 8.042412 41 H 4.599868 10.737692 8.880648 6.245169 6.215521 42 H 11.057477 5.194263 2.568159 4.799965 6.248132 43 H 11.346126 4.809648 3.514651 4.755908 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626164 2.241166 0.000000 39 H 8.338158 4.694482 2.459338 0.000000 40 H 6.546344 6.338269 4.959182 4.301983 0.000000 41 H 4.127296 4.792592 4.296595 4.958214 2.482308 42 H 2.485813 7.482483 8.849607 10.700953 8.921009 43 H 3.241993 6.968886 8.559589 10.612420 9.504792 41 42 43 41 H 0.000000 42 H 6.565928 0.000000 43 H 7.118407 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277764 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3975313824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000172 -0.000117 0.000078 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1907 11. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000000167 -0.000001032 2 9 0.000000183 0.000001433 -0.000000062 3 9 0.000000270 0.000001333 0.000001047 4 8 0.000000019 0.000001155 -0.000000786 5 1 0.000000205 0.000001248 -0.000000916 6 7 0.000000476 0.000002655 -0.000000043 7 7 0.000000263 0.000001953 -0.000000497 8 7 0.000000229 0.000001638 -0.000000115 9 7 -0.000000017 -0.000000793 -0.000000064 10 7 -0.000000453 -0.000003721 0.000000574 11 6 0.000000316 0.000002386 -0.000000167 12 6 0.000000239 0.000001852 0.000000439 13 6 0.000000053 0.000001010 -0.000000093 14 6 0.000000241 0.000000194 -0.000000265 15 6 0.000000229 0.000001110 0.000000394 16 6 0.000000036 0.000001062 -0.000000121 17 6 0.000000313 0.000001300 0.000000220 18 6 0.000000221 0.000001068 0.000000883 19 6 0.000000293 0.000001439 0.000001081 20 6 0.000000142 0.000000975 0.000000726 21 6 -0.000000171 0.000000299 -0.000000109 22 6 0.000000008 -0.000000157 -0.000000157 23 6 -0.000000158 -0.000000774 -0.000001069 24 6 -0.000000229 -0.000001036 -0.000000391 25 6 -0.000000271 -0.000001594 -0.000000164 26 6 -0.000000299 -0.000001978 -0.000000707 27 6 -0.000000406 -0.000002473 -0.000000314 28 6 -0.000000356 -0.000002799 0.000000130 29 6 -0.000000288 -0.000002277 0.000000668 30 6 -0.000000249 -0.000001900 0.000000358 31 6 -0.000000544 -0.000003183 0.000000678 32 1 0.000000392 0.000002833 -0.000000756 33 1 0.000000312 0.000001898 0.000000790 34 1 0.000000108 0.000000989 -0.000000588 35 1 0.000000242 0.000001148 0.000001056 36 1 0.000000049 0.000000053 0.000000491 37 1 -0.000000242 -0.000001037 -0.000001358 38 1 -0.000000355 -0.000001959 -0.000001065 39 1 -0.000000465 -0.000002881 -0.000000673 40 1 -0.000000274 -0.000002409 0.000001111 41 1 -0.000000151 -0.000001449 0.000000696 42 1 0.000000123 0.000000816 0.000000470 43 1 0.000000141 0.000000742 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000046 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 115 DE= -7.09D-11 DEPred=-5.84D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00101 0.00244 0.00364 0.00801 Eigenvalues --- 0.01193 0.01490 0.01574 0.01670 0.01777 Eigenvalues --- 0.01821 0.01896 0.02003 0.02016 0.02084 Eigenvalues --- 0.02111 0.02143 0.02149 0.02166 0.02187 Eigenvalues --- 0.02206 0.02219 0.02238 0.02269 0.02385 Eigenvalues --- 0.02448 0.02523 0.02549 0.02581 0.02817 Eigenvalues --- 0.03261 0.03566 0.04217 0.05146 0.05701 Eigenvalues --- 0.05811 0.05913 0.06538 0.06716 0.07465 Eigenvalues --- 0.07950 0.08110 0.09088 0.10278 0.12434 Eigenvalues --- 0.13055 0.13881 0.15690 0.15851 0.15959 Eigenvalues --- 0.16002 0.16006 0.16015 0.16069 0.16191 Eigenvalues --- 0.16480 0.17073 0.18146 0.19580 0.21100 Eigenvalues --- 0.21951 0.22273 0.22772 0.22816 0.23650 Eigenvalues --- 0.23923 0.24293 0.24693 0.24787 0.24870 Eigenvalues --- 0.25142 0.25895 0.27291 0.27882 0.28630 Eigenvalues --- 0.29282 0.30221 0.30704 0.31875 0.32756 Eigenvalues --- 0.33239 0.34127 0.34358 0.34572 0.34998 Eigenvalues --- 0.35004 0.35137 0.35271 0.35368 0.35428 Eigenvalues --- 0.35468 0.35589 0.35658 0.35747 0.35927 Eigenvalues --- 0.36145 0.36335 0.37658 0.39963 0.42152 Eigenvalues --- 0.42555 0.43413 0.45616 0.45820 0.45950 Eigenvalues --- 0.46591 0.47286 0.48067 0.48590 0.49886 Eigenvalues --- 0.50280 0.51727 0.51996 0.52119 0.53513 Eigenvalues --- 0.54686 0.55390 0.56907 0.58847 0.61651 Eigenvalues --- 0.64905 0.67894 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.42981283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.05112 -0.05112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00001 0.00001 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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-2.48406 -0.00000 -0.00000 -0.00002 -0.00002 -2.48409 D56 0.52024 0.00000 -0.00000 -0.00001 -0.00001 0.52023 D57 1.22966 -0.00000 -0.00000 -0.00003 -0.00004 1.22962 D58 -2.04923 -0.00000 -0.00000 -0.00002 -0.00003 -2.04925 D59 -0.20643 -0.00000 -0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 0.00000 -0.00000 -0.00000 -0.00001 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00001 0.00001 2.65593 D73 2.74660 0.00000 0.00000 0.00002 0.00002 2.74662 D74 -0.25213 -0.00000 0.00000 0.00001 0.00001 -0.25212 D75 -0.11290 -0.00000 0.00000 -0.00004 -0.00004 -0.11295 D76 3.01545 -0.00000 0.00000 -0.00004 -0.00004 3.01541 D77 1.20664 -0.00000 0.00000 -0.00004 -0.00003 1.20661 D78 -1.94819 -0.00000 0.00000 -0.00003 -0.00003 -1.94822 D79 -2.73019 -0.00000 0.00000 -0.00003 -0.00003 -2.73022 D80 0.39817 -0.00000 0.00000 -0.00003 -0.00003 0.39814 D81 0.00819 0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13233 -0.00000 -0.00000 -0.00000 -0.00000 -3.13233 D84 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D85 -3.05899 0.00000 -0.00001 0.00000 -0.00001 -3.05900 D86 0.08392 -0.00000 -0.00001 -0.00000 -0.00001 0.08391 D87 0.08886 -0.00000 -0.00001 -0.00000 -0.00001 0.08885 D88 -3.05142 -0.00000 -0.00001 -0.00000 -0.00001 -3.05143 D89 -3.13538 -0.00000 -0.00000 -0.00000 -0.00000 -3.13538 D90 0.01193 -0.00000 -0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item 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 0.000048 0.000004 NO Predicted change in Energy=-1.898645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646275 5.301181 7.296615 2 9 0 -1.111836 7.921445 3.842636 3 9 0 3.888699 9.620259 3.883468 4 8 0 3.115051 5.624582 4.903697 5 1 0 3.257101 5.387644 3.965588 6 7 0 5.256368 7.457096 0.950244 7 7 0 4.349501 6.053178 2.457971 8 7 0 4.951254 7.088486 3.082116 9 7 0 2.054174 7.542690 8.479316 10 7 0 -0.390711 9.413245 15.446719 11 6 0 4.555726 6.320174 1.180943 12 6 0 5.483454 7.914703 2.169813 13 6 0 4.939467 7.173621 4.534514 14 6 0 3.539689 6.927056 5.063239 15 6 0 2.419465 8.005475 4.927335 16 6 0 1.063557 7.509394 4.595153 17 6 0 0.117161 8.360220 4.154928 18 6 0 0.345699 9.791541 4.256631 19 6 0 1.633347 10.180044 4.202766 20 6 0 2.658851 9.344524 4.365250 21 6 0 3.075361 7.577885 6.296566 22 6 0 2.295999 6.917901 7.364736 23 6 0 1.008590 5.522763 8.872116 24 6 0 1.323581 6.765073 9.351143 25 6 0 0.953257 7.318338 10.667596 26 6 0 0.296822 6.535700 11.627047 27 6 0 -0.052066 7.069618 12.857163 28 6 0 0.257867 8.404598 13.144298 29 6 0 0.916701 9.196129 12.197378 30 6 0 1.259918 8.651487 10.968992 31 6 0 -0.101427 8.963261 14.419653 32 1 0 4.187702 5.672914 0.398144 33 1 0 6.011203 8.818544 2.437681 34 1 0 0.834420 6.458595 4.722401 35 1 0 -0.485706 10.427525 4.555473 36 1 0 3.702605 8.371870 6.689587 37 1 0 0.444387 4.734150 9.347958 38 1 0 0.058316 5.498406 11.419111 39 1 0 -0.559578 6.460489 13.596483 40 1 0 1.154458 10.228838 12.426574 41 1 0 1.769640 9.255075 10.227668 42 1 0 5.325967 8.148585 4.820337 43 1 0 5.584690 6.391701 4.943953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944113 5.281381 0.000000 4 O 2.826296 4.926257 4.195811 0.000000 5 H 3.701078 5.052016 4.280267 0.977940 0.000000 6 N 7.612961 7.009677 3.892762 4.855218 4.167973 7 N 5.593335 5.935816 3.868907 2.772929 1.977164 8 N 5.646180 6.167112 2.860256 2.972005 2.558034 9 N 2.567007 5.627244 5.366898 4.194002 5.144414 10 N 9.353212 11.721784 12.331463 11.738810 12.701511 11 C 6.848700 6.462966 4.317305 4.051948 3.210963 12 C 6.916541 6.804134 2.896339 4.281134 3.816737 13 C 4.688320 6.136464 2.741170 2.421634 2.518679 14 C 3.349098 4.910740 2.960914 1.379206 1.911670 15 C 3.677570 3.695094 2.419883 2.480534 2.911980 16 C 3.537465 2.338461 3.597732 2.802917 3.116056 17 C 4.643932 1.341820 3.985711 4.126950 4.327965 18 C 5.576408 2.406877 3.566713 5.044953 5.287274 19 C 5.777142 3.573092 2.345618 4.841383 5.065562 20 C 5.095766 4.064032 1.349322 3.786292 4.021757 21 C 2.868060 4.865431 3.264330 2.399386 3.203692 22 C 1.743722 5.002562 4.686006 2.898316 3.849625 23 C 1.714043 5.962009 7.069025 4.493985 5.398896 24 C 2.543265 6.132871 6.680374 4.928475 5.885577 25 C 3.989073 7.156006 7.742096 6.384723 7.345215 26 C 4.700819 8.031293 9.076294 7.346835 8.293325 27 C 6.077124 9.116492 10.127320 8.681958 9.635338 28 C 6.764191 9.414374 10.021165 9.154207 10.116627 29 C 6.302410 8.691461 8.839330 8.413470 9.367198 30 C 4.985997 7.546066 7.619295 7.027907 7.980543 31 C 8.197742 10.676123 11.285564 10.585175 11.547824 32 H 7.361110 6.708615 5.274316 4.631730 3.697844 33 H 7.418469 7.315488 2.690366 4.966923 4.657322 34 H 2.936885 2.588789 4.475327 2.435103 2.754830 35 H 6.191818 2.679666 4.498743 6.012901 6.305312 36 H 3.745145 5.611314 3.076916 3.328996 4.065003 37 H 2.444190 6.548988 8.099259 5.260871 6.108054 38 H 4.422159 8.040109 9.404649 7.197928 8.111690 39 H 6.774815 9.878102 11.140645 9.474501 10.414997 40 H 7.130229 9.173011 8.990612 9.035307 9.972289 41 H 4.923370 7.130925 6.698704 6.582954 7.508875 42 H 5.270654 6.515581 2.260374 3.356440 3.554377 43 H 4.715439 6.956757 3.797973 2.586351 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613907 6.142406 0.000000 10 N 15.680045 14.229098 13.668377 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412550 12 C 1.322241 2.198673 1.340958 7.190841 14.595468 13 C 3.609401 2.432176 1.454939 4.901285 12.349208 14 C 4.488280 2.864765 2.437914 3.775625 11.377426 15 C 4.915891 3.692459 3.264300 3.600581 10.978905 16 C 5.555876 4.181571 4.192927 4.008635 11.112877 17 C 6.123486 5.110265 5.112406 4.808400 11.352151 18 C 6.363686 5.765497 5.467827 5.080087 11.220672 19 C 5.578497 5.239544 4.671413 5.041985 11.450383 20 C 4.687403 4.162807 3.462839 4.531862 11.493629 21 C 5.775339 4.322380 3.753821 2.410075 9.955276 22 C 7.085212 5.388966 5.041856 1.300434 8.874886 23 C 9.194636 7.251502 7.177757 2.308169 7.766550 24 C 9.301657 7.561666 7.250194 1.377874 6.863502 25 C 10.628403 8.974020 8.577664 2.459861 5.388405 26 C 11.808480 10.036383 9.746033 3.743064 4.831445 27 C 13.042405 11.337995 10.981126 4.881146 3.508998 28 C 13.212787 11.681962 11.180678 5.072639 2.595990 29 C 12.180105 10.794364 10.188610 4.225126 3.509229 30 C 10.852349 9.419883 8.847132 2.838795 4.832691 31 C 14.573932 13.090499 12.553252 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168226 33 H 2.153088 3.226285 2.128823 7.333978 14.511142 34 H 5.897440 4.200929 4.476117 4.096031 11.191152 35 H 7.402198 6.849354 6.548320 5.492706 10.938786 36 H 6.015900 4.868406 4.027412 2.570602 9.722503 37 H 10.054411 8.028802 8.069419 3.351693 7.732154 38 H 11.851303 9.951083 9.796667 4.099382 5.634644 39 H 13.955136 12.179137 11.887622 5.847072 3.488647 40 H 12.498575 11.270203 10.563918 4.858572 3.489128 41 H 10.072765 8.790677 8.116384 2.463728 5.650720 42 H 3.932000 3.305297 2.070177 4.945692 12.132591 43 H 4.146393 2.796497 2.086430 5.127193 12.455651 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058677 3.622925 1.516484 0.000000 15 C 4.630259 4.123129 2.682666 1.560884 0.000000 16 C 5.026561 5.057869 3.890899 2.586397 1.481529 17 C 5.719024 5.739013 4.980636 3.820038 2.454193 18 C 6.263750 5.854388 5.294660 4.365485 2.817868 19 C 5.707040 4.907952 4.480967 3.867361 2.423166 20 C 4.783789 3.852625 3.153201 2.665936 1.471834 21 C 5.472011 4.789827 2.596757 1.469787 1.577284 22 C 6.610819 6.175817 3.881169 2.616053 2.671888 23 C 8.507184 8.406346 6.082098 4.783936 4.869880 24 C 8.797548 8.378407 6.036676 4.829440 4.723308 25 C 10.196602 9.648350 7.316113 6.184783 5.964270 26 C 11.282987 10.873918 8.500890 7.331638 7.179972 27 C 12.574877 12.065472 9.705293 8.582906 8.358617 28 C 12.881703 12.164954 9.877301 8.846299 8.505898 29 C 11.953052 11.092761 8.887782 7.932508 7.518609 30 C 10.587882 9.788087 7.558153 6.561168 6.185750 31 C 14.280701 13.503665 11.239635 10.244332 9.867946 32 H 1.080353 3.137419 4.463947 4.874003 5.392686 33 H 3.152722 1.080371 2.872473 4.071813 4.445226 34 H 5.138989 5.499953 4.171088 2.766606 2.224231 35 H 7.326242 6.901922 6.326202 5.358630 3.800609 36 H 5.939901 4.879425 2.758617 2.181521 2.210481 37 H 9.280016 9.329195 7.023247 5.722634 5.843322 38 H 11.212586 10.991821 8.604049 7.386346 7.348713 39 H 13.428762 13.007758 10.623904 9.478287 9.296010 40 H 12.381861 11.370865 9.270667 8.414855 7.923520 41 H 9.910557 8.973185 6.840487 5.934987 5.484278 42 H 4.145063 2.665480 1.087029 2.177596 2.911989 43 H 3.901810 3.166329 1.093322 2.117277 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758804 2.369149 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635688 3.734918 4.063577 3.637944 2.650372 22 C 3.088587 4.138899 4.660664 4.591159 3.875186 23 C 4.716157 5.576528 6.321755 6.624456 6.135230 24 C 4.820899 5.567818 6.005815 6.185772 5.770237 25 C 6.076449 6.648264 6.898284 7.102528 6.836230 26 C 7.140273 7.693745 8.057662 8.377798 8.136484 27 C 8.348583 8.799045 9.029741 9.349543 9.199829 28 C 8.633563 8.990581 8.995663 9.219282 9.149856 29 C 7.788483 8.125208 7.983484 8.086748 8.024919 30 C 6.478330 6.915359 6.869592 6.946780 6.785773 31 C 9.999586 10.284747 10.206517 10.434308 10.433384 32 H 5.545072 6.156651 6.827298 6.427604 5.617476 33 H 5.554076 6.156194 6.029364 4.912721 3.902620 34 H 1.082993 2.110134 3.400635 3.841547 3.432884 35 H 3.304131 2.190350 1.088585 2.162414 3.331263 36 H 3.477800 4.390904 4.382186 3.706157 2.727273 37 H 5.538457 6.342162 7.176945 7.585801 7.140502 38 H 7.184775 7.807803 8.355520 8.744947 8.444664 39 H 9.206449 9.654528 9.957322 10.338565 10.192722 40 H 8.290645 8.543292 8.221513 8.237884 8.248039 41 H 5.938954 6.356856 6.161873 6.097014 5.930146 42 H 4.315949 5.255400 5.274480 4.259538 2.958189 43 H 4.670283 5.864427 6.283180 5.523949 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792416 29 C 6.488306 5.517899 4.955747 3.765188 2.422327 30 C 5.126404 4.131518 3.774780 2.485969 1.400774 31 C 8.831523 7.726772 6.621505 5.705478 4.230374 32 H 6.297427 7.325431 9.051933 9.463202 10.891771 33 H 5.004937 6.456861 8.791488 8.601541 9.775732 34 H 2.958483 3.054359 4.257493 4.664596 6.008212 35 H 4.881911 5.286521 6.702464 6.299645 7.006833 36 H 1.085501 2.132695 4.487601 3.914771 4.949080 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298196 4.843568 2.718602 2.735293 2.162832 39 H 8.231048 6.870096 5.065385 4.654242 3.406311 40 H 6.949419 6.155292 5.899372 4.635142 3.406684 41 H 4.468942 3.733070 4.043127 2.677196 2.147317 42 H 2.751395 4.143580 6.477006 6.201726 7.348492 43 H 3.087608 4.117349 6.093128 6.141643 7.420843 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915184 13.234560 13.615070 12.741052 11.366029 33 H 11.059384 12.181444 12.161574 11.015816 9.766569 34 H 6.925972 8.205703 8.663007 7.960913 6.633982 35 H 8.109613 8.965581 8.855115 7.866499 6.880025 36 H 6.272909 7.337057 7.316460 6.227072 4.935403 37 H 2.908884 4.244455 5.283860 5.315216 4.317217 38 H 1.084481 2.132811 3.385563 3.875006 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615393 9.730261 9.748821 8.657927 7.388614 43 H 8.523264 9.739173 9.983610 9.070122 7.753152 31 32 33 34 35 31 C 0.000000 32 H 15.027499 0.000000 33 H 13.451871 4.168915 0.000000 34 H 10.059118 5.528200 6.130937 0.000000 35 H 9.979669 7.856873 7.020234 4.186048 0.000000 36 H 8.635643 6.863085 4.858791 3.969499 5.130508 37 H 6.626114 9.746427 9.768502 4.951930 7.499834 38 H 4.586282 11.770471 11.275028 6.809568 8.467686 39 H 2.674206 14.048241 13.162615 8.982903 9.873332 40 H 2.674191 13.215148 11.196200 8.583206 8.042627 41 H 4.599868 10.737711 8.880614 6.245230 6.215707 42 H 11.057449 5.194264 2.568160 4.799964 6.248141 43 H 11.346089 4.809637 3.514666 4.755905 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626163 2.241164 0.000000 39 H 8.338152 4.694481 2.459338 0.000000 40 H 6.546327 6.338270 4.959182 4.301983 0.000000 41 H 4.127278 4.792593 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849599 10.700936 8.920974 43 H 3.241998 6.968891 8.559583 10.612400 9.504746 41 42 43 41 H 0.000000 42 H 6.565897 0.000000 43 H 7.118368 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277744 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3960046948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000030 0.000016 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3257 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3245 328. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000008 -0.000000078 -0.000001088 2 9 0.000000237 0.000001543 -0.000000064 3 9 0.000000311 0.000001249 0.000000920 4 8 0.000000130 0.000000732 -0.000000729 5 1 0.000000083 0.000001221 -0.000000991 6 7 0.000000297 0.000002397 0.000000514 7 7 0.000000244 0.000001841 -0.000000619 8 7 0.000000192 0.000001663 0.000000128 9 7 -0.000000137 -0.000000589 -0.000000092 10 7 -0.000000507 -0.000003704 0.000000700 11 6 0.000000281 0.000002427 -0.000000745 12 6 0.000000503 0.000002236 0.000000225 13 6 0.000000291 0.000000998 0.000000047 14 6 -0.000000179 0.000000848 -0.000000130 15 6 0.000000181 0.000000976 0.000000214 16 6 0.000000246 0.000000982 -0.000000151 17 6 0.000000180 0.000001097 0.000000218 18 6 0.000000236 0.000001488 0.000000799 19 6 0.000000128 0.000001023 0.000001189 20 6 0.000000263 0.000001100 0.000000901 21 6 0.000000162 0.000000298 -0.000000024 22 6 -0.000000064 -0.000000235 -0.000000314 23 6 -0.000000257 -0.000000993 -0.000000924 24 6 -0.000000134 -0.000001055 -0.000000399 25 6 -0.000000261 -0.000001730 -0.000000243 26 6 -0.000000410 -0.000002079 -0.000000416 27 6 -0.000000403 -0.000002774 -0.000000541 28 6 -0.000000373 -0.000002566 0.000000422 29 6 -0.000000249 -0.000002355 0.000000468 30 6 -0.000000192 -0.000001516 0.000000517 31 6 -0.000000428 -0.000003280 0.000000253 32 1 0.000000333 0.000002795 -0.000000685 33 1 0.000000341 0.000001809 0.000000786 34 1 0.000000113 0.000001100 -0.000000591 35 1 0.000000209 0.000001089 0.000001112 36 1 0.000000014 0.000000010 0.000000465 37 1 -0.000000261 -0.000001008 -0.000001377 38 1 -0.000000363 -0.000001897 -0.000001051 39 1 -0.000000480 -0.000002877 -0.000000660 40 1 -0.000000283 -0.000002383 0.000001104 41 1 -0.000000186 -0.000001467 0.000000728 42 1 0.000000177 0.000000841 0.000000448 43 1 0.000000024 0.000000824 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 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 0.000000279 RMS 0.000000057 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 116 DE= -6.37D-12 DEPred=-1.90D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00116 0.00262 0.00397 0.00750 Eigenvalues --- 0.01186 0.01484 0.01579 0.01688 0.01775 Eigenvalues --- 0.01820 0.01896 0.02003 0.02014 0.02084 Eigenvalues --- 0.02111 0.02146 0.02152 0.02164 0.02186 Eigenvalues --- 0.02206 0.02218 0.02244 0.02270 0.02388 Eigenvalues --- 0.02463 0.02526 0.02549 0.02579 0.02816 Eigenvalues --- 0.03275 0.03523 0.04232 0.05160 0.05702 Eigenvalues --- 0.05847 0.05934 0.06569 0.06686 0.07442 Eigenvalues --- 0.07950 0.08049 0.09106 0.10240 0.12487 Eigenvalues --- 0.13048 0.13725 0.15698 0.15877 0.15973 Eigenvalues --- 0.16003 0.16006 0.16011 0.16070 0.16191 Eigenvalues --- 0.16479 0.17070 0.18137 0.19444 0.21091 Eigenvalues --- 0.21951 0.22262 0.22775 0.22860 0.23664 Eigenvalues --- 0.23933 0.24280 0.24710 0.24834 0.24885 Eigenvalues --- 0.25144 0.25884 0.27319 0.27876 0.28620 Eigenvalues --- 0.29283 0.30257 0.30824 0.31882 0.32782 Eigenvalues --- 0.33232 0.34140 0.34366 0.34541 0.34983 Eigenvalues --- 0.35003 0.35136 0.35275 0.35371 0.35428 Eigenvalues --- 0.35468 0.35589 0.35667 0.35746 0.35927 Eigenvalues --- 0.36158 0.36333 0.37577 0.40009 0.42161 Eigenvalues --- 0.42555 0.43445 0.45688 0.45843 0.46239 Eigenvalues --- 0.46578 0.47429 0.48043 0.48764 0.49909 Eigenvalues --- 0.50360 0.51605 0.51997 0.52131 0.53469 Eigenvalues --- 0.54678 0.55399 0.56923 0.58889 0.61662 Eigenvalues --- 0.64889 0.67721 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.23792536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37960 0.62040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 0.00000 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2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 0.00000 0.00000 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3.06664 D55 -2.48409 0.00000 0.00001 0.00000 0.00002 -2.48407 D56 0.52023 0.00000 0.00001 0.00000 0.00001 0.52024 D57 1.22962 0.00000 0.00002 0.00000 0.00002 1.22964 D58 -2.04925 0.00000 0.00002 0.00000 0.00002 -2.04924 D59 -0.20644 0.00000 0.00001 -0.00000 0.00001 -0.20644 D60 -2.55848 0.00000 0.00001 -0.00000 0.00001 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00001 0.00000 0.00001 0.50814 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 2.74662 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0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 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 0.000021 0.000004 NO Predicted change in Energy=-1.193526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646297 5.301172 7.296618 2 9 0 -1.111844 7.921467 3.842685 3 9 0 3.888695 9.620252 3.883442 4 8 0 3.115052 5.624580 4.903692 5 1 0 3.257093 5.387646 3.965580 6 7 0 5.256372 7.457085 0.950235 7 7 0 4.349487 6.053180 2.457963 8 7 0 4.951254 7.088481 3.082107 9 7 0 2.054180 7.542687 8.479314 10 7 0 -0.390745 9.413254 15.446699 11 6 0 4.555715 6.320173 1.180935 12 6 0 5.483465 7.914690 2.169803 13 6 0 4.939469 7.173618 4.534505 14 6 0 3.539692 6.927054 5.063234 15 6 0 2.419473 8.005475 4.927338 16 6 0 1.063558 7.509400 4.595167 17 6 0 0.117158 8.360234 4.154965 18 6 0 0.345704 9.791554 4.256678 19 6 0 1.633352 10.180048 4.202795 20 6 0 2.658857 9.344524 4.365255 21 6 0 3.075373 7.577881 6.296565 22 6 0 2.296012 6.917897 7.364736 23 6 0 1.008607 5.522755 8.872118 24 6 0 1.323590 6.765068 9.351141 25 6 0 0.953258 7.318336 10.667591 26 6 0 0.296834 6.535695 11.627047 27 6 0 -0.052063 7.069616 12.857159 28 6 0 0.257850 8.404602 13.144285 29 6 0 0.916675 9.196136 12.197361 30 6 0 1.259901 8.651491 10.968978 31 6 0 -0.101453 8.963269 14.419636 32 1 0 4.187682 5.672917 0.398137 33 1 0 6.011226 8.818524 2.437670 34 1 0 0.834419 6.458601 4.722409 35 1 0 -0.485693 10.427538 4.555541 36 1 0 3.702620 8.371863 6.689587 37 1 0 0.444407 4.734141 9.347960 38 1 0 0.058343 5.498397 11.419117 39 1 0 -0.559567 6.460485 13.596482 40 1 0 1.154416 10.228850 12.426550 41 1 0 1.769614 9.255082 10.227651 42 1 0 5.325970 8.148583 4.820326 43 1 0 5.584694 6.391700 4.943945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138379 0.000000 3 F 5.944121 5.281375 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701075 5.052026 4.280260 0.977940 0.000000 6 N 7.612962 7.009714 3.892755 4.855219 4.167973 7 N 5.593330 5.935830 3.868892 2.772925 1.977162 8 N 5.646178 6.167131 2.860251 2.972005 2.558035 9 N 2.567007 5.627211 5.366914 4.194002 5.144414 10 N 9.353212 11.721713 12.331479 11.738810 12.701509 11 C 6.848698 6.462994 4.317289 4.051947 3.210962 12 C 6.916543 6.804167 2.896341 4.281137 3.816739 13 C 4.688316 6.136471 2.741173 2.421634 2.518682 14 C 3.349096 4.910742 2.960918 1.379207 1.911670 15 C 3.677573 3.695095 2.419884 2.480534 2.911978 16 C 3.537470 2.338462 3.597728 2.802921 3.116058 17 C 4.643933 1.341820 3.985707 4.126956 4.327971 18 C 5.576406 2.406877 3.566712 5.044957 5.287280 19 C 5.777139 3.573089 2.345619 4.841382 5.065562 20 C 5.095770 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865426 3.264343 2.399387 3.203692 22 C 1.743722 5.002547 4.686019 2.898316 3.849624 23 C 1.714043 5.961990 7.069037 4.493983 5.398894 24 C 2.543265 6.132837 6.680388 4.928474 5.885575 25 C 3.989073 7.155959 7.742111 6.384723 7.345213 26 C 4.700820 8.031253 9.076309 7.346835 8.293324 27 C 6.077124 9.116443 10.127335 8.681958 9.635336 28 C 6.764190 9.414311 10.021181 9.154207 10.116625 29 C 6.302410 8.691391 8.839345 8.413470 9.367196 30 C 4.985997 7.546003 7.619310 7.027907 7.980542 31 C 8.197741 10.676054 11.285579 10.585175 11.547822 32 H 7.361106 6.708642 5.274297 4.631727 3.697841 33 H 7.418474 7.315525 2.690384 4.966927 4.657326 34 H 2.936893 2.588790 4.475322 2.435106 2.754829 35 H 6.191811 2.679668 4.498744 6.012902 6.305317 36 H 3.745143 5.611308 3.076939 3.328997 4.065004 37 H 2.444190 6.548971 8.099269 5.260870 6.108051 38 H 4.422159 8.040083 9.404663 7.197928 8.111688 39 H 6.774815 9.878058 11.140660 9.474501 10.414996 40 H 7.130228 9.172933 8.990627 9.035308 9.972288 41 H 4.923369 7.130857 6.698719 6.582954 7.508874 42 H 5.270652 6.515582 2.260381 3.356441 3.554379 43 H 4.715432 6.956765 3.797977 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613904 6.142408 0.000000 10 N 15.680051 14.229095 13.668382 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412548 12 C 1.322241 2.198673 1.340958 7.190849 14.595479 13 C 3.609401 2.432177 1.454939 4.901287 12.349216 14 C 4.488284 2.864762 2.437915 3.775625 11.377428 15 C 4.915901 3.692455 3.264303 3.600575 10.978894 16 C 5.555894 4.181572 4.192935 4.008620 11.112848 17 C 6.123519 5.110275 5.112422 4.808371 11.352096 18 C 6.363723 5.765509 5.467844 5.080054 11.220608 19 C 5.578525 5.239548 4.671424 5.041962 11.450342 20 C 4.687417 4.162804 3.462843 4.531858 11.493616 21 C 5.775344 4.322377 3.753823 2.410075 9.955276 22 C 7.085216 5.388962 5.041857 1.300434 8.874886 23 C 9.194638 7.251497 7.177756 2.308169 7.766549 24 C 9.301661 7.561662 7.250195 1.377874 6.863502 25 C 10.628407 8.974016 8.577667 2.459861 5.388405 26 C 11.808484 10.036379 9.746035 3.743063 4.831445 27 C 13.042410 11.337991 10.981128 4.881146 3.508997 28 C 13.212792 11.681958 11.180682 5.072638 2.595990 29 C 12.180111 10.794361 10.188616 4.225126 3.509229 30 C 10.852355 9.419880 8.847137 2.838795 4.832690 31 C 14.573937 13.090496 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333991 14.511160 34 H 5.897452 4.200926 4.476122 4.096021 11.191130 35 H 7.402239 6.849365 6.548336 5.492660 10.938698 36 H 6.015906 4.868405 4.027415 2.570605 9.722507 37 H 10.054413 8.028796 8.069418 3.351693 7.732153 38 H 11.851307 9.951079 9.796667 4.099382 5.634643 39 H 13.955140 12.179134 11.887624 5.847072 3.488646 40 H 12.498581 11.270200 10.563925 4.858572 3.489129 41 H 10.072771 8.790675 8.116390 2.463729 5.650720 42 H 3.931999 3.305297 2.070177 4.945696 12.132602 43 H 4.146391 2.796504 2.086430 5.127195 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630261 4.123141 2.682664 1.560882 0.000000 16 C 5.026570 5.057888 3.890901 2.586398 1.481530 17 C 5.719046 5.739044 4.980641 3.820039 2.454194 18 C 6.263775 5.854422 5.294663 4.365485 2.817868 19 C 5.707055 4.907980 4.480966 3.867358 2.423162 20 C 4.783792 3.852641 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596755 1.469787 1.577284 22 C 6.610819 6.175822 3.881168 2.616053 2.671886 23 C 8.507182 8.406351 6.082097 4.783936 4.869879 24 C 8.797547 8.378413 6.036678 4.829440 4.723304 25 C 10.196600 9.648358 7.316116 6.184784 5.964264 26 C 11.282986 10.873924 8.500891 7.331639 7.179968 27 C 12.574875 12.065479 9.705296 8.582907 8.358611 28 C 12.881702 12.164963 9.877307 8.846300 8.505888 29 C 11.953051 11.092772 8.887790 7.932510 7.518597 30 C 10.587881 9.788098 7.558160 6.561169 6.185738 31 C 14.280699 13.503675 11.239642 10.244333 9.867935 32 H 1.080353 3.137420 4.463948 4.874001 5.392686 33 H 3.152722 1.080371 2.872472 4.071821 4.445244 34 H 5.138993 5.499965 4.171089 2.766606 2.224232 35 H 7.326269 6.901957 6.326202 5.358626 3.800607 36 H 5.939903 4.879433 2.758616 2.181523 2.210482 37 H 9.280014 9.329198 7.023245 5.722633 5.843322 38 H 11.212584 10.991826 8.604048 7.386345 7.348712 39 H 13.428760 13.007765 10.623906 9.478287 9.296006 40 H 12.381860 11.370878 9.270677 8.414857 7.923506 41 H 9.910556 8.973196 6.840496 5.934989 5.484263 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166324 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637935 2.650373 22 C 3.088581 4.138885 4.660647 4.591146 3.875186 23 C 4.716152 5.576513 6.321738 6.624444 6.135231 24 C 4.820886 5.567790 6.005784 6.185751 5.770234 25 C 6.076430 6.648226 6.898241 7.102500 6.836223 26 C 7.140259 7.693714 8.057627 8.377775 8.136480 27 C 8.348564 8.799007 9.029698 9.349515 9.199822 28 C 8.633538 8.990531 8.995606 9.219244 9.149845 29 C 7.788453 8.125152 7.983419 8.086705 8.024905 30 C 6.478301 6.915307 6.869532 6.946739 6.785760 31 C 9.999558 10.284693 10.206455 10.434268 10.433372 32 H 5.545078 6.156671 6.827321 6.427617 5.617476 33 H 5.554099 6.156230 6.029405 4.912758 3.902645 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382175 3.706149 2.727276 37 H 5.538452 6.342148 7.176930 7.585791 7.140503 38 H 7.184768 7.807784 8.355496 8.744931 8.444664 39 H 9.206434 9.654494 9.957283 10.338540 10.192718 40 H 8.290610 8.543229 8.221439 8.237834 8.248021 41 H 5.938921 6.356798 6.161805 6.096968 5.930130 42 H 4.315947 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507306 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792415 29 C 6.488306 5.517899 4.955746 3.765187 2.422327 30 C 5.126404 4.131518 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297427 7.325428 9.051929 9.463198 10.891767 33 H 5.004947 6.456871 8.791496 8.601552 9.775745 34 H 2.958484 3.054357 4.257491 4.664587 6.008198 35 H 4.881896 5.286497 6.702438 6.299602 7.006773 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298195 4.843568 2.718603 2.735293 2.162832 39 H 8.231048 6.870096 5.065385 4.654242 3.406311 40 H 6.949419 6.155292 5.899371 4.635142 3.406684 41 H 4.468942 3.733070 4.043126 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201729 7.348498 43 H 3.087604 4.117346 6.093125 6.141644 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915180 13.234555 13.615065 12.741046 11.366024 33 H 11.059395 12.181457 12.161590 11.015834 9.766586 34 H 6.925963 8.205690 8.662987 7.960889 6.633960 35 H 8.109562 8.965519 8.855036 7.866409 6.879943 36 H 6.272910 7.337059 7.316464 6.227077 4.935409 37 H 2.908884 4.244455 5.283859 5.315216 4.317217 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615397 9.730267 9.748830 8.657938 7.388624 43 H 8.523265 9.739176 9.983618 9.070133 7.753162 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059096 5.528201 6.130954 0.000000 35 H 9.979584 7.856900 7.020276 4.186049 0.000000 36 H 8.635646 6.863086 4.858803 3.969500 5.130490 37 H 6.626113 9.746423 9.768509 4.951928 7.499810 38 H 4.586282 11.770468 11.275037 6.809566 8.467650 39 H 2.674206 14.048237 13.162627 8.982893 9.873276 40 H 2.674191 13.215141 11.196220 8.583179 8.042526 41 H 4.599868 10.737705 8.880633 6.245204 6.215617 42 H 11.057458 5.194264 2.568160 4.799963 6.248134 43 H 11.346099 4.809642 3.514657 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626162 2.241166 0.000000 39 H 8.338153 4.694482 2.459338 0.000000 40 H 6.546334 6.338269 4.959182 4.301983 0.000000 41 H 4.127285 4.792592 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849600 10.700941 8.920988 43 H 3.241992 6.968888 8.559579 10.612402 9.504760 41 42 43 41 H 0.000000 42 H 6.565910 0.000000 43 H 7.118380 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964481315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000005 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2723 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000160 -0.000000241 -0.000001074 2 9 0.000000295 0.000001465 -0.000000078 3 9 0.000000431 0.000001326 0.000001007 4 8 0.000000025 0.000000809 -0.000000781 5 1 0.000000153 0.000001276 -0.000000921 6 7 0.000000328 0.000002568 0.000000198 7 7 0.000000309 0.000001813 -0.000000551 8 7 0.000000217 0.000001699 0.000000028 9 7 -0.000000131 -0.000000735 0.000000129 10 7 -0.000000457 -0.000003721 0.000000623 11 6 0.000000357 0.000002450 -0.000000469 12 6 0.000000299 0.000002004 0.000000323 13 6 0.000000218 0.000000950 -0.000000052 14 6 0.000000147 0.000000758 -0.000000247 15 6 0.000000097 0.000000778 0.000000193 16 6 0.000000080 0.000001049 -0.000000076 17 6 0.000000140 0.000001385 0.000000199 18 6 0.000000295 0.000001110 0.000000859 19 6 0.000000211 0.000001231 0.000001083 20 6 0.000000070 0.000001202 0.000000829 21 6 0.000000076 0.000000254 0.000000062 22 6 -0.000000123 -0.000000194 -0.000000226 23 6 -0.000000178 -0.000000767 -0.000000990 24 6 -0.000000151 -0.000001001 -0.000000476 25 6 -0.000000268 -0.000001648 -0.000000214 26 6 -0.000000310 -0.000001977 -0.000000672 27 6 -0.000000447 -0.000002750 -0.000000441 28 6 -0.000000348 -0.000002732 0.000000155 29 6 -0.000000185 -0.000002225 0.000000513 30 6 -0.000000236 -0.000001858 0.000000369 31 6 -0.000000543 -0.000003133 0.000000714 32 1 0.000000379 0.000002814 -0.000000710 33 1 0.000000290 0.000001864 0.000000791 34 1 0.000000116 0.000000987 -0.000000560 35 1 0.000000240 0.000001130 0.000001035 36 1 0.000000073 0.000000095 0.000000454 37 1 -0.000000231 -0.000000999 -0.000001385 38 1 -0.000000394 -0.000001909 -0.000001054 39 1 -0.000000504 -0.000002867 -0.000000651 40 1 -0.000000249 -0.000002394 0.000001144 41 1 -0.000000159 -0.000001465 0.000000747 42 1 0.000000153 0.000000844 0.000000466 43 1 0.000000073 0.000000758 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000062 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 117 DE= -8.64D-12 DEPred=-1.19D-11 R= 7.24D-01 Trust test= 7.24D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00117 0.00239 0.00396 0.00781 Eigenvalues --- 0.01219 0.01506 0.01580 0.01688 0.01801 Eigenvalues --- 0.01823 0.01902 0.02005 0.02029 0.02083 Eigenvalues --- 0.02110 0.02148 0.02160 0.02184 0.02190 Eigenvalues --- 0.02206 0.02220 0.02234 0.02270 0.02395 Eigenvalues --- 0.02437 0.02524 0.02543 0.02590 0.02817 Eigenvalues --- 0.03281 0.03623 0.04290 0.05204 0.05733 Eigenvalues --- 0.05849 0.05949 0.06595 0.06694 0.07450 Eigenvalues --- 0.07970 0.08203 0.09163 0.10460 0.12468 Eigenvalues --- 0.13101 0.14420 0.15756 0.15887 0.15986 Eigenvalues --- 0.16003 0.16006 0.16021 0.16082 0.16217 Eigenvalues --- 0.16519 0.17228 0.18151 0.20051 0.21112 Eigenvalues --- 0.21958 0.22308 0.22790 0.22893 0.23682 Eigenvalues --- 0.23957 0.24304 0.24745 0.24880 0.24889 Eigenvalues --- 0.25149 0.25914 0.27304 0.27878 0.28706 Eigenvalues --- 0.29641 0.30350 0.30788 0.31872 0.32904 Eigenvalues --- 0.33252 0.34204 0.34341 0.34576 0.35001 Eigenvalues --- 0.35039 0.35185 0.35279 0.35399 0.35429 Eigenvalues --- 0.35475 0.35591 0.35668 0.35767 0.35936 Eigenvalues --- 0.36183 0.36434 0.37490 0.40037 0.42185 Eigenvalues --- 0.42555 0.43553 0.45813 0.46013 0.46498 Eigenvalues --- 0.46880 0.47433 0.48130 0.49334 0.49887 Eigenvalues --- 0.50325 0.51648 0.51987 0.52204 0.53663 Eigenvalues --- 0.54938 0.55507 0.57001 0.59002 0.61848 Eigenvalues --- 0.65017 0.67907 1.29879 Eigenvalue 1 is 5.21D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.50130 0.49914 0.47531 0.47316 -0.06688 D25 D83 D92 D23 D90 1 -0.06498 0.06423 0.06157 -0.06053 0.05942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.19392669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12623 0.87377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00001 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 0.00000 1.96313 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 -0.00000 -0.00000 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2.15348 -0.00000 -0.00000 0.00001 0.00000 2.15349 A41 2.06067 -0.00000 -0.00000 0.00000 0.00000 2.06067 A42 2.12905 0.00000 -0.00000 0.00000 0.00000 2.12905 A43 2.08492 -0.00000 0.00000 -0.00001 -0.00000 2.08492 A44 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 -0.00000 -0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 0.00000 -0.00000 0.00000 0.00000 1.93511 A48 1.94947 -0.00000 -0.00000 0.00000 0.00000 1.94948 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19239 0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A54 2.25099 -0.00000 -0.00000 0.00000 0.00000 2.25099 A55 1.99651 0.00000 -0.00000 0.00000 0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A58 2.11658 0.00000 0.00000 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0.00000 -0.00001 -0.00000 -0.86418 D37 2.91917 -0.00000 0.00001 -0.00001 -0.00000 2.91916 D38 1.61509 -0.00000 0.00001 -0.00001 -0.00000 1.61509 D39 -0.03995 -0.00000 -0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 0.00000 -0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 0.00000 -0.00001 0.00001 0.00000 2.45098 D42 -0.06921 0.00000 -0.00000 0.00000 -0.00000 -0.06921 D43 0.07406 -0.00000 0.00000 -0.00001 -0.00000 0.07406 D44 2.66943 -0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 -0.00000 -0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 0.00000 0.00001 -0.00002 -0.00001 -2.87019 D48 0.28648 0.00000 0.00001 -0.00001 -0.00001 0.28648 D49 -0.28117 0.00000 0.00001 -0.00001 -0.00000 -0.28118 D50 2.87549 0.00000 0.00001 -0.00001 -0.00000 2.87549 D51 2.29927 0.00000 0.00001 -0.00002 -0.00001 2.29927 D52 -0.82725 0.00000 0.00001 -0.00002 -0.00001 -0.82725 D53 0.06233 -0.00000 -0.00002 0.00003 0.00001 0.06234 D54 3.06664 -0.00000 -0.00001 0.00002 0.00001 3.06665 D55 -2.48407 -0.00000 -0.00001 0.00002 0.00001 -2.48406 D56 0.52024 -0.00000 -0.00001 0.00001 0.00000 0.52024 D57 1.22964 -0.00000 -0.00002 0.00003 0.00001 1.22965 D58 -2.04924 -0.00000 -0.00001 0.00002 0.00001 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00001 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00000 0.00001 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50814 -0.00000 -0.00000 0.00001 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00001 0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00001 -0.00000 2.65592 D73 2.74661 -0.00000 0.00001 -0.00002 -0.00001 2.74660 D74 -0.25212 0.00000 0.00000 -0.00001 -0.00000 -0.25213 D75 -0.11293 -0.00000 -0.00001 0.00003 0.00001 -0.11292 D76 3.01542 -0.00000 -0.00001 0.00002 0.00001 3.01544 D77 1.20662 -0.00000 -0.00001 0.00002 0.00001 1.20663 D78 -1.94821 -0.00000 -0.00001 0.00002 0.00001 -1.94820 D79 -2.73021 -0.00000 -0.00001 0.00002 0.00001 -2.73020 D80 0.39815 -0.00000 -0.00001 0.00002 0.00001 0.39816 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.13233 -0.00000 -0.00000 0.00000 -0.00000 -3.13233 D84 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D85 -3.05899 -0.00000 -0.00001 -0.00001 -0.00002 -3.05901 D86 0.08392 -0.00000 -0.00001 -0.00001 -0.00001 0.08390 D87 0.08886 -0.00000 -0.00001 -0.00001 -0.00001 0.08884 D88 -3.05142 -0.00000 -0.00001 -0.00001 -0.00001 -3.05143 D89 -3.13538 -0.00000 -0.00000 0.00000 -0.00000 -3.13538 D90 0.01192 -0.00000 -0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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=-9.029956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646321 5.301164 7.296624 2 9 0 -1.111849 7.921473 3.842719 3 9 0 3.888690 9.620250 3.883429 4 8 0 3.115059 5.624579 4.903691 5 1 0 3.257094 5.387646 3.965578 6 7 0 5.256361 7.457083 0.950225 7 7 0 4.349483 6.053179 2.457958 8 7 0 4.951253 7.088480 3.082099 9 7 0 2.054186 7.542686 8.479312 10 7 0 -0.390772 9.413263 15.446683 11 6 0 4.555706 6.320171 1.180929 12 6 0 5.483460 7.914689 2.169793 13 6 0 4.939472 7.173619 4.534497 14 6 0 3.539698 6.927054 5.063232 15 6 0 2.419478 8.005473 4.927342 16 6 0 1.063560 7.509401 4.595179 17 6 0 0.117157 8.360237 4.154990 18 6 0 0.345704 9.791557 4.256709 19 6 0 1.633352 10.180048 4.202814 20 6 0 2.658859 9.344524 4.365259 21 6 0 3.075384 7.577879 6.296566 22 6 0 2.296025 6.917893 7.364737 23 6 0 1.008627 5.522747 8.872122 24 6 0 1.323600 6.765065 9.351141 25 6 0 0.953260 7.318335 10.667587 26 6 0 0.296823 6.535698 11.627038 27 6 0 -0.052081 7.069622 12.857147 28 6 0 0.257837 8.404606 13.144276 29 6 0 0.916674 9.196137 12.197356 30 6 0 1.259907 8.651489 10.968977 31 6 0 -0.101474 8.963276 14.419623 32 1 0 4.187670 5.672914 0.398132 33 1 0 6.011222 8.818523 2.437657 34 1 0 0.834423 6.458601 4.722417 35 1 0 -0.485689 10.427540 4.555586 36 1 0 3.702632 8.371860 6.689587 37 1 0 0.444433 4.734131 9.347966 38 1 0 0.058327 5.498402 11.419107 39 1 0 -0.559595 6.460494 13.596466 40 1 0 1.154419 10.228850 12.426547 41 1 0 1.769630 9.255077 10.227653 42 1 0 5.325973 8.148585 4.820315 43 1 0 5.584699 6.391702 4.943936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944126 5.281372 0.000000 4 O 2.826290 4.926269 4.195811 0.000000 5 H 3.701072 5.052033 4.280257 0.977940 0.000000 6 N 7.612960 7.009727 3.892749 4.855218 4.167972 7 N 5.593327 5.935843 3.868888 2.772925 1.977161 8 N 5.646175 6.167140 2.860250 2.972005 2.558035 9 N 2.567007 5.627189 5.366919 4.194002 5.144413 10 N 9.353212 11.721663 12.331484 11.738810 12.701507 11 C 6.848695 6.463008 4.317284 4.051947 3.210961 12 C 6.916542 6.804176 2.896338 4.281136 3.816739 13 C 4.688313 6.136475 2.741175 2.421635 2.518683 14 C 3.349095 4.910744 2.960918 1.379207 1.911671 15 C 3.677575 3.695095 2.419885 2.480534 2.911977 16 C 3.537475 2.338462 3.597726 2.802923 3.116060 17 C 4.643936 1.341820 3.985705 4.126959 4.327977 18 C 5.576408 2.406878 3.566712 5.044959 5.287285 19 C 5.777139 3.573088 2.345619 4.841382 5.065564 20 C 5.095773 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865423 3.264350 2.399387 3.203692 22 C 1.743722 5.002538 4.686025 2.898315 3.849623 23 C 1.714043 5.961979 7.069042 4.493981 5.398891 24 C 2.543265 6.132814 6.680393 4.928473 5.885573 25 C 3.989073 7.155926 7.742116 6.384723 7.345212 26 C 4.700820 8.031211 9.076313 7.346835 8.293322 27 C 6.077123 9.116396 10.127339 8.681958 9.635335 28 C 6.764190 9.414267 10.021186 9.154207 10.116624 29 C 6.302410 8.691354 8.839351 8.413469 9.367194 30 C 4.985997 7.545972 7.619317 7.027906 7.980540 31 C 8.197741 10.676006 11.285584 10.585175 11.547820 32 H 7.361103 6.708658 5.274291 4.631726 3.697840 33 H 7.418473 7.315534 2.690384 4.966927 4.657325 34 H 2.936900 2.588791 4.475319 2.435108 2.754830 35 H 6.191809 2.679670 4.498745 6.012903 6.305321 36 H 3.745142 5.611304 3.076949 3.328997 4.065004 37 H 2.444190 6.548963 8.099274 5.260867 6.108048 38 H 4.422159 8.040040 9.404667 7.197928 8.111687 39 H 6.774815 9.878007 11.140664 9.474501 10.414995 40 H 7.130229 9.172898 8.990634 9.035307 9.972286 41 H 4.923370 7.130835 6.698727 6.582953 7.508872 42 H 5.270650 6.515583 2.260384 3.356442 3.554380 43 H 4.715425 6.956769 3.797979 2.586353 2.717178 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613904 6.142411 0.000000 10 N 15.680052 14.229096 13.668386 7.617161 0.000000 11 C 1.355253 1.320839 2.088350 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190851 14.595484 13 C 3.609401 2.432177 1.454939 4.901291 12.349223 14 C 4.488283 2.864762 2.437916 3.775626 11.377429 15 C 4.915902 3.692456 3.264304 3.600570 10.978885 16 C 5.555898 4.181577 4.192939 4.008608 11.112827 17 C 6.123530 5.110286 5.112430 4.808351 11.352057 18 C 6.363738 5.765520 5.467853 5.080031 11.220563 19 C 5.578536 5.239555 4.671430 5.041945 11.450311 20 C 4.687420 4.162807 3.462847 4.531852 11.493604 21 C 5.775345 4.322378 3.753824 2.410076 9.955276 22 C 7.085216 5.388962 5.041858 1.300434 8.874886 23 C 9.194637 7.251494 7.177756 2.308169 7.766549 24 C 9.301661 7.561662 7.250197 1.377874 6.863502 25 C 10.628408 8.974016 8.577669 2.459861 5.388404 26 C 11.808484 10.036379 9.746039 3.743064 4.831444 27 C 13.042410 11.337992 10.981132 4.881146 3.508997 28 C 13.212793 11.681959 11.180686 5.072638 2.595990 29 C 12.180112 10.794361 10.188619 4.225125 3.509229 30 C 10.852356 9.419880 8.847139 2.838794 4.832690 31 C 14.573938 13.090496 12.553260 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153088 3.226285 2.128824 7.333996 14.511168 34 H 5.897452 4.200927 4.476123 4.096013 11.191113 35 H 7.402255 6.849377 6.548345 5.492629 10.938636 36 H 6.015909 4.868406 4.027417 2.570607 9.722511 37 H 10.054411 8.028793 8.069416 3.351693 7.732153 38 H 11.851307 9.951080 9.796671 4.099383 5.634643 39 H 13.955140 12.179134 11.887629 5.847072 3.488646 40 H 12.498583 11.270201 10.563928 4.858571 3.489129 41 H 10.072772 8.790675 8.116392 2.463727 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132613 43 H 4.146392 2.796506 2.086430 5.127199 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630262 4.123142 2.682663 1.560880 0.000000 16 C 5.026575 5.057891 3.890903 2.586399 1.481530 17 C 5.719059 5.739053 4.980644 3.820040 2.454194 18 C 6.263790 5.854433 5.294665 4.365484 2.817868 19 C 5.707066 4.907989 4.480966 3.867356 2.423161 20 C 4.783796 3.852645 3.153200 2.665934 1.471835 21 C 5.472013 4.789836 2.596755 1.469787 1.577284 22 C 6.610819 6.175823 3.881169 2.616053 2.671885 23 C 8.507180 8.406350 6.082097 4.783935 4.869878 24 C 8.797546 8.378415 6.036681 4.829441 4.723300 25 C 10.196599 9.648360 7.316121 6.184784 5.964258 26 C 11.282985 10.873928 8.500898 7.331640 7.179961 27 C 12.574874 12.065483 9.705304 8.582908 8.358602 28 C 12.881701 12.164967 9.877314 8.846301 8.505880 29 C 11.953050 11.092775 8.887794 7.932510 7.518591 30 C 10.587881 9.788100 7.558163 6.561169 6.185733 31 C 14.280698 13.503679 11.239649 10.244334 9.867927 32 H 1.080353 3.137420 4.463948 4.874001 5.392687 33 H 3.152722 1.080370 2.872472 4.071822 4.445245 34 H 5.138993 5.499966 4.171090 2.766607 2.224232 35 H 7.326286 6.901968 6.326201 5.358624 3.800606 36 H 5.939905 4.879435 2.758617 2.181523 2.210482 37 H 9.280010 9.329197 7.023245 5.722633 5.843321 38 H 11.212583 10.991830 8.604056 7.386348 7.348704 39 H 13.428759 13.007769 10.623915 9.478289 9.295997 40 H 12.381860 11.370881 9.270680 8.414857 7.923500 41 H 9.910556 8.973198 6.840497 5.934988 5.484260 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901816 3.166324 1.093321 2.117277 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635687 3.734909 4.063563 3.637930 2.650373 22 C 3.088577 4.138877 4.660637 4.591138 3.875185 23 C 4.716148 5.576504 6.321727 6.624436 6.135230 24 C 4.820875 5.567770 6.005762 6.185735 5.770229 25 C 6.076415 6.648199 6.898210 7.102479 6.836216 26 C 7.140240 7.693681 8.057590 8.377750 8.136470 27 C 8.348544 8.798970 9.029657 9.349487 9.199812 28 C 8.633518 8.990496 8.995565 9.219217 9.149835 29 C 7.788437 8.125122 7.983383 8.086680 8.024897 30 C 6.478288 6.915282 6.869502 6.946719 6.785753 31 C 9.999538 10.284656 10.206411 10.434238 10.433360 32 H 5.545083 6.156684 6.827337 6.427628 5.617480 33 H 5.554103 6.156238 6.029415 4.912767 3.902649 34 H 1.082993 2.110134 3.400636 3.841542 3.432882 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390894 4.382168 3.706143 2.727276 37 H 5.538450 6.342141 7.176922 7.585784 7.140503 38 H 7.184748 7.807750 8.355460 8.744906 8.444654 39 H 9.206411 9.654454 9.957239 10.338510 10.192706 40 H 8.290596 8.543201 8.221405 8.237811 8.248014 41 H 5.938913 6.356779 6.161781 6.096952 5.930126 42 H 4.315948 5.255399 5.274476 4.259530 2.958183 43 H 4.670287 5.864434 6.283181 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020314 2.507307 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792415 29 C 6.488305 5.517898 4.955747 3.765187 2.422327 30 C 5.126404 4.131517 3.774781 2.485970 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297427 7.325427 9.051926 9.463195 10.891764 33 H 5.004950 6.456873 8.791497 8.601556 9.775750 34 H 2.958485 3.054355 4.257489 4.664579 6.008187 35 H 4.881887 5.286482 6.702422 6.299572 7.006732 36 H 1.085500 2.132696 4.487601 3.914775 4.949086 37 H 4.931516 3.482873 1.080120 2.213061 2.945915 38 H 6.298197 4.843569 2.718602 2.735294 2.162833 39 H 8.231049 6.870096 5.065384 4.654242 3.406311 40 H 6.949418 6.155291 5.899372 4.635142 3.406684 41 H 4.468941 3.733069 4.043127 2.677196 2.147317 42 H 2.751395 4.143583 6.477009 6.201735 7.348505 43 H 3.087602 4.117346 6.093124 6.141647 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615061 12.741043 11.366022 33 H 11.059402 12.181464 12.161597 11.015840 9.766591 34 H 6.925947 8.205673 8.662972 7.960878 6.633951 35 H 8.109513 8.965464 8.854981 7.866360 6.879901 36 H 6.272915 7.337063 7.316467 6.227079 4.935410 37 H 2.908883 4.244455 5.283860 5.315217 4.317218 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615407 9.730278 9.748839 8.657945 7.388630 43 H 8.523275 9.739188 9.983627 9.070138 7.753166 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451896 4.168916 0.000000 34 H 10.059080 5.528201 6.130955 0.000000 35 H 9.979525 7.856919 7.020286 4.186049 0.000000 36 H 8.635650 6.863087 4.858806 3.969501 5.130479 37 H 6.626113 9.746418 9.768509 4.951928 7.499796 38 H 4.586282 11.770463 11.275043 6.809549 8.467602 39 H 2.674206 14.048232 13.162635 8.982874 9.873218 40 H 2.674191 13.215139 11.196226 8.583169 8.042478 41 H 4.599868 10.737704 8.880638 6.245199 6.215583 42 H 11.057469 5.194264 2.568159 4.799964 6.248131 43 H 11.346109 4.809644 3.514657 4.755909 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626167 2.241163 0.000000 39 H 8.338158 4.694481 2.459338 0.000000 40 H 6.546336 6.338271 4.959182 4.301983 0.000000 41 H 4.127285 4.792594 4.296595 4.958214 2.482307 42 H 2.485813 7.482484 8.849612 10.700953 8.920994 43 H 3.241990 6.968885 8.559592 10.612415 9.504764 41 42 43 41 H 0.000000 42 H 6.565913 0.000000 43 H 7.118380 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277756 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968856739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1768 1306. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000183 -0.000001046 2 9 0.000000218 0.000001441 -0.000000077 3 9 0.000000280 0.000001406 0.000001032 4 8 0.000000107 0.000001109 -0.000000856 5 1 0.000000164 0.000001280 -0.000000890 6 7 0.000000472 0.000002699 0.000000012 7 7 0.000000257 0.000001908 -0.000000512 8 7 0.000000129 0.000001686 -0.000000058 9 7 -0.000000048 -0.000000818 -0.000000055 10 7 -0.000000450 -0.000003709 0.000000577 11 6 0.000000325 0.000002457 -0.000000150 12 6 0.000000321 0.000001742 0.000000314 13 6 0.000000093 0.000000943 -0.000000032 14 6 0.000000126 0.000000364 -0.000000234 15 6 0.000000202 0.000000955 0.000000211 16 6 0.000000117 0.000001098 -0.000000037 17 6 0.000000175 0.000001286 0.000000234 18 6 0.000000283 0.000001057 0.000000902 19 6 0.000000392 0.000001441 0.000001049 20 6 0.000000023 0.000000969 0.000000758 21 6 -0.000000057 0.000000271 -0.000000039 22 6 -0.000000025 -0.000000167 -0.000000191 23 6 -0.000000109 -0.000000744 -0.000001073 24 6 -0.000000270 -0.000001012 -0.000000367 25 6 -0.000000257 -0.000001582 -0.000000172 26 6 -0.000000267 -0.000001952 -0.000000723 27 6 -0.000000383 -0.000002434 -0.000000292 28 6 -0.000000361 -0.000002787 0.000000111 29 6 -0.000000321 -0.000002301 0.000000682 30 6 -0.000000267 -0.000001948 0.000000359 31 6 -0.000000547 -0.000003213 0.000000683 32 1 0.000000387 0.000002838 -0.000000752 33 1 0.000000284 0.000001914 0.000000801 34 1 0.000000096 0.000000977 -0.000000581 35 1 0.000000241 0.000001147 0.000001039 36 1 0.000000042 0.000000080 0.000000495 37 1 -0.000000244 -0.000001043 -0.000001349 38 1 -0.000000360 -0.000001958 -0.000001070 39 1 -0.000000467 -0.000002862 -0.000000663 40 1 -0.000000282 -0.000002427 0.000001124 41 1 -0.000000149 -0.000001453 0.000000679 42 1 0.000000114 0.000000815 0.000000462 43 1 0.000000179 0.000000709 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000048 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 118 DE= 2.09D-11 DEPred=-9.03D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00103 0.00305 0.00363 0.00790 Eigenvalues --- 0.01074 0.01438 0.01564 0.01605 0.01721 Eigenvalues --- 0.01820 0.01896 0.01972 0.02019 0.02082 Eigenvalues --- 0.02095 0.02119 0.02149 0.02162 0.02187 Eigenvalues --- 0.02206 0.02218 0.02236 0.02272 0.02387 Eigenvalues --- 0.02455 0.02524 0.02529 0.02580 0.02814 Eigenvalues --- 0.03197 0.03507 0.04021 0.04909 0.05684 Eigenvalues --- 0.05803 0.05904 0.06486 0.06661 0.07463 Eigenvalues --- 0.07581 0.07954 0.09019 0.09943 0.12124 Eigenvalues --- 0.12786 0.13526 0.15712 0.15852 0.15960 Eigenvalues --- 0.16000 0.16005 0.16013 0.16072 0.16204 Eigenvalues --- 0.16455 0.17058 0.18132 0.19159 0.21098 Eigenvalues --- 0.21961 0.22283 0.22760 0.22794 0.23682 Eigenvalues --- 0.23848 0.24253 0.24543 0.24804 0.24863 Eigenvalues --- 0.25141 0.25872 0.27182 0.27753 0.27947 Eigenvalues --- 0.28938 0.30026 0.30764 0.31561 0.32371 Eigenvalues --- 0.33244 0.33978 0.34227 0.34491 0.34996 Eigenvalues --- 0.35010 0.35158 0.35269 0.35374 0.35428 Eigenvalues --- 0.35467 0.35589 0.35662 0.35751 0.35926 Eigenvalues --- 0.36087 0.36291 0.37271 0.39828 0.42119 Eigenvalues --- 0.42543 0.43144 0.45263 0.45821 0.46024 Eigenvalues --- 0.46602 0.47359 0.47855 0.48184 0.49747 Eigenvalues --- 0.50214 0.51701 0.51964 0.52098 0.53523 Eigenvalues --- 0.54713 0.55337 0.56888 0.58802 0.61240 Eigenvalues --- 0.64852 0.67216 1.29615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.89139925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93881 0.06119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00001 0.00001 2.94964 R22 2.77750 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 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-2.48406 -0.00000 -0.00000 -0.00003 -0.00003 -2.48409 D56 0.52024 -0.00000 -0.00000 -0.00002 -0.00002 0.52022 D57 1.22965 -0.00000 -0.00000 -0.00004 -0.00004 1.22961 D58 -2.04923 -0.00000 -0.00000 -0.00003 -0.00003 -2.04926 D59 -0.20644 -0.00000 -0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 0.00000 -0.00000 -0.00001 -0.00001 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65592 D73 2.74660 0.00000 0.00000 0.00002 0.00002 2.74662 D74 -0.25213 0.00000 0.00000 0.00001 0.00001 -0.25212 D75 -0.11292 -0.00000 -0.00000 -0.00002 -0.00002 -0.11294 D76 3.01544 -0.00000 -0.00000 -0.00002 -0.00002 3.01541 D77 1.20663 -0.00000 -0.00000 -0.00002 -0.00002 1.20661 D78 -1.94820 -0.00000 -0.00000 -0.00002 -0.00002 -1.94822 D79 -2.73020 -0.00000 -0.00000 -0.00002 -0.00002 -2.73021 D80 0.39816 -0.00000 -0.00000 -0.00002 -0.00002 0.39814 D81 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13233 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D84 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D85 -3.05901 0.00000 0.00000 0.00000 0.00000 -3.05900 D86 0.08390 0.00000 0.00000 -0.00000 -0.00000 0.08390 D87 0.08884 -0.00000 0.00000 -0.00000 -0.00000 0.08884 D88 -3.05143 -0.00000 0.00000 -0.00001 -0.00000 -3.05144 D89 -3.13538 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13649 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.139295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646280 5.301179 7.296618 2 9 0 -1.111834 7.921439 3.842629 3 9 0 3.888700 9.620259 3.883471 4 8 0 3.115051 5.624582 4.903697 5 1 0 3.257099 5.387647 3.965586 6 7 0 5.256367 7.457099 0.950246 7 7 0 4.349495 6.053183 2.457972 8 7 0 4.951253 7.088487 3.082117 9 7 0 2.054172 7.542690 8.479316 10 7 0 -0.390707 9.413244 15.446722 11 6 0 4.555721 6.320180 1.180944 12 6 0 5.483457 7.914703 2.169816 13 6 0 4.939467 7.173621 4.534515 14 6 0 3.539689 6.927057 5.063240 15 6 0 2.419465 8.005475 4.927336 16 6 0 1.063557 7.509392 4.595153 17 6 0 0.117161 8.360216 4.154923 18 6 0 0.345698 9.791537 4.256621 19 6 0 1.633346 10.180041 4.202758 20 6 0 2.658851 9.344523 4.365249 21 6 0 3.075361 7.577886 6.296567 22 6 0 2.296000 6.917902 7.364737 23 6 0 1.008593 5.522761 8.872118 24 6 0 1.323581 6.765072 9.351144 25 6 0 0.953256 7.318338 10.667596 26 6 0 0.296817 6.535702 11.627046 27 6 0 -0.052070 7.069620 12.857162 28 6 0 0.257867 8.404598 13.144300 29 6 0 0.916706 9.196127 12.197381 30 6 0 1.259922 8.651485 10.968994 31 6 0 -0.101424 8.963261 14.419655 32 1 0 4.187694 5.672923 0.398144 33 1 0 6.011209 8.818542 2.437684 34 1 0 0.834420 6.458594 4.722406 35 1 0 -0.485708 10.427522 4.555458 36 1 0 3.702604 8.371871 6.689587 37 1 0 0.444394 4.734147 9.347961 38 1 0 0.058305 5.498410 11.419108 39 1 0 -0.559586 6.460492 13.596481 40 1 0 1.154467 10.228835 12.426578 41 1 0 1.769647 9.255073 10.227671 42 1 0 5.325969 8.148584 4.820340 43 1 0 5.584690 6.391700 4.943954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944112 5.281382 0.000000 4 O 2.826296 4.926253 4.195810 0.000000 5 H 3.701079 5.052008 4.280265 0.977940 0.000000 6 N 7.612960 7.009670 3.892760 4.855216 4.167971 7 N 5.593333 5.935804 3.868903 2.772927 1.977162 8 N 5.646179 6.167107 2.860254 2.972004 2.558034 9 N 2.567007 5.627247 5.366897 4.194003 5.144415 10 N 9.353213 11.721795 12.331462 11.738811 12.701511 11 C 6.848699 6.462954 4.317301 4.051947 3.210961 12 C 6.916541 6.804132 2.896340 4.281134 3.816737 13 C 4.688318 6.136463 2.741169 2.421633 2.518679 14 C 3.349097 4.910738 2.960913 1.379206 1.911670 15 C 3.677571 3.695094 2.419883 2.480534 2.911978 16 C 3.537468 2.338461 3.597733 2.802915 3.116052 17 C 4.643937 1.341820 3.985712 4.126947 4.327958 18 C 5.576415 2.406877 3.566713 5.044951 5.287268 19 C 5.777147 3.573092 2.345618 4.841381 5.065556 20 C 5.095768 4.064033 1.349322 3.786291 4.021753 21 C 2.868060 4.865433 3.264328 2.399387 3.203692 22 C 1.743722 5.002565 4.686005 2.898317 3.849625 23 C 1.714043 5.962016 7.069025 4.493985 5.398897 24 C 2.543265 6.132876 6.680373 4.928476 5.885578 25 C 3.989073 7.156012 7.742095 6.384724 7.345216 26 C 4.700820 8.031296 9.076292 7.346837 8.293327 27 C 6.077124 9.116496 10.127318 8.681959 9.635339 28 C 6.764191 9.414383 10.021164 9.154208 10.116628 29 C 6.302410 8.691472 8.839329 8.413470 9.367198 30 C 4.985997 7.546077 7.619293 7.027907 7.980543 31 C 8.197742 10.676132 11.285562 10.585176 11.547824 32 H 7.361109 6.708598 5.274312 4.631728 3.697842 33 H 7.418470 7.315491 2.690371 4.966924 4.657323 34 H 2.936885 2.588788 4.475329 2.435102 2.754827 35 H 6.191827 2.679666 4.498743 6.012900 6.305306 36 H 3.745144 5.611316 3.076913 3.328997 4.065003 37 H 2.444190 6.548997 8.099259 5.260872 6.108054 38 H 4.422159 8.040108 9.404648 7.197931 8.111691 39 H 6.774815 9.878105 11.140643 9.474502 10.414999 40 H 7.130229 9.173025 8.990610 9.035307 9.972289 41 H 4.923370 7.130938 6.698703 6.582953 7.508875 42 H 5.270652 6.515582 2.260374 3.356440 3.554378 43 H 4.715436 6.956755 3.797972 2.586350 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182193 6.613905 6.142405 0.000000 10 N 15.680043 14.229096 13.668375 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412547 12 C 1.322241 2.198673 1.340958 7.190841 14.595468 13 C 3.609400 2.432176 1.454939 4.901285 12.349207 14 C 4.488279 2.864763 2.437914 3.775625 11.377426 15 C 4.915890 3.692455 3.264300 3.600580 10.978905 16 C 5.555874 4.181564 4.192925 4.008634 11.112879 17 C 6.123480 5.110254 5.112402 4.808402 11.352159 18 C 6.363677 5.765485 5.467822 5.080093 11.220684 19 C 5.578488 5.239533 4.671408 5.041990 11.450393 20 C 4.687399 4.162800 3.462836 4.531863 11.493631 21 C 5.775337 4.322378 3.753820 2.410075 9.955275 22 C 7.085210 5.388964 5.041855 1.300434 8.874886 23 C 9.194635 7.251500 7.177756 2.308169 7.766551 24 C 9.301656 7.561665 7.250193 1.377874 6.863502 25 C 10.628401 8.974018 8.577663 2.459861 5.388405 26 C 11.808479 10.036382 9.746033 3.743064 4.831445 27 C 13.042404 11.337993 10.981125 4.881146 3.508998 28 C 13.212785 11.681959 11.180677 5.072639 2.595990 29 C 12.180103 10.794361 10.188608 4.225125 3.509229 30 C 10.852347 9.419880 8.847130 2.838794 4.832691 31 C 14.573930 13.090497 12.553250 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168224 33 H 2.153087 3.226285 2.128824 7.333980 14.511143 34 H 5.897442 4.200925 4.476118 4.096027 11.191151 35 H 7.402188 6.849341 6.548315 5.492714 10.938803 36 H 6.015898 4.868404 4.027411 2.570603 9.722503 37 H 10.054411 8.028800 8.069418 3.351693 7.732155 38 H 11.851303 9.951083 9.796668 4.099383 5.634644 39 H 13.955135 12.179136 11.887622 5.847072 3.488647 40 H 12.498572 11.270199 10.563916 4.858571 3.489129 41 H 10.072762 8.790674 8.116382 2.463727 5.650720 42 H 3.931999 3.305297 2.070177 4.945692 12.132590 43 H 4.146393 2.796499 2.086430 5.127195 12.455651 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537111 0.000000 14 C 4.058675 3.622925 1.516483 0.000000 15 C 4.630255 4.123131 2.682667 1.560884 0.000000 16 C 5.026555 5.057871 3.890899 2.586397 1.481529 17 C 5.719013 5.739013 4.980635 3.820037 2.454193 18 C 6.263737 5.854386 5.294659 4.365485 2.817868 19 C 5.707027 4.907950 4.480966 3.867361 2.423166 20 C 4.783781 3.852625 3.153201 2.665935 1.471834 21 C 5.472009 4.789828 2.596757 1.469787 1.577284 22 C 6.610818 6.175817 3.881168 2.616053 2.671888 23 C 8.507183 8.406346 6.082097 4.783936 4.869880 24 C 8.797547 8.378407 6.036676 4.829440 4.723308 25 C 10.196600 9.648350 7.316112 6.184783 5.964270 26 C 11.282986 10.873918 8.500890 7.331639 7.179971 27 C 12.574875 12.065472 9.705293 8.582906 8.358616 28 C 12.881701 12.164953 9.877300 8.846299 8.505898 29 C 11.953049 11.092760 8.887780 7.932508 7.518609 30 C 10.587880 9.788086 7.558151 6.561167 6.185750 31 C 14.280699 13.503664 11.239635 10.244332 9.867946 32 H 1.080353 3.137420 4.463947 4.874001 5.392682 33 H 3.152722 1.080371 2.872473 4.071815 4.445231 34 H 5.138987 5.499957 4.171088 2.766606 2.224231 35 H 7.326227 6.901919 6.326202 5.358631 3.800610 36 H 5.939899 4.879424 2.758617 2.181521 2.210480 37 H 9.280015 9.329195 7.023245 5.722634 5.843323 38 H 11.212585 10.991823 8.604051 7.386347 7.348711 39 H 13.428760 13.007758 10.623905 9.478287 9.296009 40 H 12.381858 11.370864 9.270664 8.414854 7.923521 41 H 9.910554 8.973183 6.840484 5.934985 5.484279 42 H 4.145063 2.665479 1.087029 2.177596 2.911991 43 H 3.901812 3.166327 1.093322 2.117278 3.552914 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453014 0.000000 19 C 2.758804 2.369149 1.346058 0.000000 20 C 2.442442 2.733730 2.358452 1.332724 0.000000 21 C 2.635688 3.734919 4.063580 3.637946 2.650372 22 C 3.088587 4.138902 4.660669 4.591163 3.875188 23 C 4.716159 5.576534 6.321763 6.624462 6.135233 24 C 4.820900 5.567822 6.005822 6.185777 5.770239 25 C 6.076449 6.648269 6.898292 7.102535 6.836231 26 C 7.140272 7.693748 8.057668 8.377802 8.136484 27 C 8.348582 8.799048 9.029748 9.349549 9.199830 28 C 8.633564 8.990587 8.995673 9.219290 9.149858 29 C 7.788485 8.125217 7.983497 8.086758 8.024922 30 C 6.478332 6.915367 6.869605 6.946789 6.785775 31 C 9.999588 10.284754 10.206528 10.434317 10.433387 32 H 5.545064 6.156636 6.827280 6.427589 5.617467 33 H 5.554080 6.156198 6.029367 4.912724 3.902624 34 H 1.082993 2.110133 3.400634 3.841547 3.432884 35 H 3.304131 2.190350 1.088585 2.162414 3.331263 36 H 3.477800 4.390906 4.382190 3.706161 2.727274 37 H 5.538460 6.342169 7.176955 7.585808 7.140505 38 H 7.184772 7.807803 8.355522 8.744949 8.444664 39 H 9.206448 9.654530 9.957327 10.338569 10.192723 40 H 8.290648 8.543302 8.221528 8.237896 8.248042 41 H 5.938958 6.356866 6.161888 6.097026 5.930150 42 H 4.315950 5.255401 5.274482 4.259541 2.958191 43 H 4.670282 5.864426 6.283180 5.523949 4.196975 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723356 3.020315 2.507306 1.401419 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488305 5.517899 4.955747 3.765187 2.422327 30 C 5.126403 4.131517 3.774780 2.485969 1.400774 31 C 8.831523 7.726772 6.621506 5.705478 4.230375 32 H 6.297425 7.325429 9.051932 9.463200 10.891769 33 H 5.004938 6.456862 8.791490 8.601542 9.775733 34 H 2.958482 3.054356 4.257492 4.664593 6.008209 35 H 4.881915 5.286528 6.702475 6.299656 7.006845 36 H 1.085501 2.132696 4.487601 3.914772 4.949081 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298196 4.843569 2.718602 2.735294 2.162832 39 H 8.231048 6.870096 5.065385 4.654242 3.406311 40 H 6.949418 6.155291 5.899372 4.635142 3.406684 41 H 4.468940 3.733069 4.043127 2.677196 2.147317 42 H 2.751395 4.143579 6.477005 6.201726 7.348492 43 H 3.087609 4.117349 6.093127 6.141644 7.420844 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722571 32 H 11.915182 13.234558 13.615068 12.741049 11.366026 33 H 11.059386 12.181446 12.161575 11.015816 9.766570 34 H 6.925967 8.205698 8.663004 7.960911 6.633980 35 H 8.109622 8.965592 8.855130 7.866517 6.880042 36 H 6.272910 7.337058 7.316460 6.227071 4.935403 37 H 2.908884 4.244456 5.283861 5.315218 4.317218 38 H 1.084481 2.132811 3.385563 3.875006 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615394 9.730261 9.748820 8.657925 7.388612 43 H 8.523266 9.739174 9.983610 9.070120 7.753151 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451872 4.168915 0.000000 34 H 10.059116 5.528197 6.130943 0.000000 35 H 9.979685 7.856854 7.020236 4.186048 0.000000 36 H 8.635642 6.863082 4.858792 3.969498 5.130513 37 H 6.626115 9.746427 9.768503 4.951929 7.499847 38 H 4.586283 11.770470 11.275031 6.809562 8.467691 39 H 2.674207 14.048239 13.162617 8.982898 9.873342 40 H 2.674191 13.215144 11.196199 8.583206 8.042648 41 H 4.599869 10.737707 8.880614 6.245229 6.215728 42 H 11.057448 5.194265 2.568160 4.799965 6.248144 43 H 11.346089 4.809639 3.514665 4.755904 7.299898 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626165 2.241163 0.000000 39 H 8.338154 4.694482 2.459338 0.000000 40 H 6.546326 6.338271 4.959182 4.301983 0.000000 41 H 4.127276 4.792594 4.296595 4.958214 2.482308 42 H 2.485811 7.482480 8.849602 10.700937 8.920972 43 H 3.242000 6.968888 8.559586 10.612402 9.504743 41 42 43 41 H 0.000000 42 H 6.565895 0.000000 43 H 7.118365 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277744 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3960694154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000017 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 -0.000000403 -0.000001047 2 9 0.000000543 0.000001626 0.000000114 3 9 0.000000389 0.000001163 0.000000810 4 8 0.000000098 0.000000626 -0.000000728 5 1 0.000000096 0.000001308 -0.000000805 6 7 0.000000455 0.000002471 0.000000197 7 7 0.000000111 0.000001811 -0.000000613 8 7 0.000000322 0.000001513 0.000000153 9 7 -0.000000251 -0.000000364 0.000000300 10 7 -0.000000615 -0.000003581 0.000000850 11 6 0.000000447 0.000002666 -0.000000484 12 6 0.000000223 0.000002145 -0.000000094 13 6 0.000000275 0.000001021 0.000000009 14 6 -0.000000197 0.000000689 -0.000000134 15 6 0.000000709 0.000001043 0.000000269 16 6 0.000000018 0.000001029 -0.000000317 17 6 -0.000000275 0.000001236 -0.000000021 18 6 0.000000409 0.000001656 0.000000886 19 6 -0.000000106 0.000000941 0.000001271 20 6 0.000000088 0.000001210 0.000000943 21 6 0.000000257 0.000000314 -0.000000205 22 6 -0.000000104 -0.000000275 -0.000000264 23 6 -0.000000186 -0.000000919 -0.000000965 24 6 -0.000000067 -0.000001170 -0.000000581 25 6 -0.000000244 -0.000001738 -0.000000297 26 6 -0.000000413 -0.000002204 -0.000000462 27 6 -0.000000468 -0.000002690 -0.000000372 28 6 -0.000000423 -0.000002483 0.000000527 29 6 -0.000000270 -0.000002262 0.000000546 30 6 -0.000000167 -0.000001468 0.000000542 31 6 -0.000000266 -0.000003560 -0.000000151 32 1 0.000000337 0.000002819 -0.000000591 33 1 0.000000384 0.000001786 0.000000867 34 1 0.000000122 0.000000903 -0.000000607 35 1 0.000000274 0.000000942 0.000001155 36 1 0.000000021 0.000000015 0.000000515 37 1 -0.000000196 -0.000000926 -0.000001438 38 1 -0.000000329 -0.000001842 -0.000001026 39 1 -0.000000458 -0.000002875 -0.000000709 40 1 -0.000000302 -0.000002418 0.000001063 41 1 -0.000000201 -0.000001478 0.000000750 42 1 0.000000179 0.000000857 0.000000459 43 1 -0.000000046 0.000000865 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 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 0.000000445 RMS 0.000000110 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 119 DE= 9.55D-12 DEPred=-1.14D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00099 0.00286 0.00484 0.00666 Eigenvalues --- 0.01175 0.01453 0.01579 0.01684 0.01778 Eigenvalues --- 0.01821 0.01894 0.01976 0.02016 0.02086 Eigenvalues --- 0.02114 0.02137 0.02149 0.02161 0.02186 Eigenvalues --- 0.02206 0.02216 0.02252 0.02277 0.02386 Eigenvalues --- 0.02479 0.02523 0.02559 0.02585 0.02825 Eigenvalues --- 0.03282 0.03443 0.04200 0.05114 0.05697 Eigenvalues --- 0.05836 0.05928 0.06548 0.06688 0.07459 Eigenvalues --- 0.07807 0.08037 0.09111 0.10145 0.12366 Eigenvalues --- 0.13043 0.13615 0.15614 0.15876 0.15964 Eigenvalues --- 0.16000 0.16005 0.16014 0.16072 0.16189 Eigenvalues --- 0.16460 0.16968 0.18141 0.19492 0.21063 Eigenvalues --- 0.21962 0.22206 0.22777 0.22894 0.23676 Eigenvalues --- 0.23934 0.24293 0.24703 0.24772 0.24883 Eigenvalues --- 0.25115 0.25861 0.27012 0.27872 0.28402 Eigenvalues --- 0.29188 0.30051 0.30620 0.31635 0.32666 Eigenvalues --- 0.33236 0.34132 0.34252 0.34515 0.34992 Eigenvalues --- 0.35025 0.35131 0.35270 0.35380 0.35427 Eigenvalues --- 0.35468 0.35587 0.35661 0.35765 0.35925 Eigenvalues --- 0.36155 0.36391 0.37268 0.40042 0.42173 Eigenvalues --- 0.42553 0.43552 0.45507 0.45824 0.46053 Eigenvalues --- 0.46538 0.47431 0.48041 0.48774 0.49487 Eigenvalues --- 0.50141 0.51604 0.51979 0.52074 0.53191 Eigenvalues --- 0.54510 0.55383 0.56751 0.58926 0.61535 Eigenvalues --- 0.64946 0.67140 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.12920234D-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: 0.01423 0.98577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00001 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.86417 D37 2.91918 -0.00000 -0.00001 0.00000 -0.00001 2.91917 D38 1.61510 -0.00000 -0.00001 0.00000 -0.00001 1.61509 D39 -0.03995 -0.00000 0.00000 -0.00000 0.00000 -0.03995 D40 -2.56014 -0.00000 -0.00000 0.00000 -0.00000 -2.56014 D41 2.45097 -0.00000 0.00001 -0.00001 0.00000 2.45098 D42 -0.06921 -0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07407 -0.00000 -0.00001 0.00001 -0.00000 0.07407 D44 2.66944 -0.00000 -0.00001 0.00000 -0.00000 2.66943 D45 -2.39729 -0.00000 -0.00001 0.00000 -0.00000 -2.39729 D46 0.19807 0.00000 -0.00000 -0.00000 -0.00000 0.19807 D47 -2.87017 -0.00000 -0.00003 0.00001 -0.00001 -2.87018 D48 0.28650 -0.00000 -0.00002 0.00001 -0.00001 0.28649 D49 -0.28116 -0.00000 -0.00002 0.00001 -0.00001 -0.28117 D50 2.87550 0.00000 -0.00001 0.00001 -0.00001 2.87550 D51 2.29929 -0.00000 -0.00003 0.00002 -0.00001 2.29928 D52 -0.82723 -0.00000 -0.00002 0.00001 -0.00001 -0.82724 D53 0.06231 0.00000 0.00004 -0.00002 0.00002 0.06232 D54 3.06662 0.00000 0.00003 -0.00002 0.00001 3.06663 D55 -2.48409 0.00000 0.00003 -0.00001 0.00002 -2.48407 D56 0.52022 0.00000 0.00002 -0.00001 0.00001 0.52023 D57 1.22961 0.00000 0.00004 -0.00002 0.00002 1.22963 D58 -2.04926 0.00000 0.00003 -0.00002 0.00001 -2.04924 D59 -0.20645 0.00000 0.00001 -0.00001 0.00000 -0.20644 D60 -2.55848 0.00000 0.00001 -0.00001 0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D64 -0.20999 0.00000 0.00001 -0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 0.00001 -0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00001 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 0.00000 -0.27039 D72 2.65592 -0.00000 -0.00001 0.00000 -0.00000 2.65592 D73 2.74662 -0.00000 -0.00002 0.00001 -0.00001 2.74661 D74 -0.25212 -0.00000 -0.00001 0.00000 -0.00001 -0.25212 D75 -0.11294 0.00000 0.00002 -0.00002 0.00000 -0.11294 D76 3.01541 0.00000 0.00002 -0.00002 0.00000 3.01541 D77 1.20661 0.00000 0.00002 -0.00002 0.00000 1.20661 D78 -1.94822 0.00000 0.00002 -0.00002 0.00000 -1.94822 D79 -2.73021 0.00000 0.00002 -0.00001 0.00000 -2.73021 D80 0.39814 0.00000 0.00002 -0.00002 0.00000 0.39814 D81 0.00819 -0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 0.00001 0.00001 -3.13233 D84 0.00326 -0.00000 -0.00000 0.00001 0.00001 0.00326 D85 -3.05900 -0.00000 -0.00000 0.00007 0.00007 -3.05894 D86 0.08390 0.00000 0.00000 0.00007 0.00007 0.08397 D87 0.08884 0.00000 0.00000 0.00007 0.00007 0.08891 D88 -3.05144 0.00000 0.00000 0.00007 0.00007 -3.05137 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13538 D90 0.01192 0.00000 0.00000 0.00001 0.00001 0.01193 D91 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00001 0.00001 -3.13097 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 0.00000 0.00000 -0.00001 -0.00001 3.13346 D100 -0.00539 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 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=-4.229350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646267 5.301182 7.296610 2 9 0 -1.111836 7.921489 3.842657 3 9 0 3.888713 9.620249 3.883455 4 8 0 3.115038 5.624581 4.903690 5 1 0 3.257083 5.387646 3.965579 6 7 0 5.256376 7.457081 0.950242 7 7 0 4.349488 6.053173 2.457966 8 7 0 4.951256 7.088471 3.082113 9 7 0 2.054175 7.542687 8.479315 10 7 0 -0.390730 9.413242 15.446711 11 6 0 4.555718 6.320168 1.180939 12 6 0 5.483468 7.914683 2.169812 13 6 0 4.939466 7.173606 4.534511 14 6 0 3.539687 6.927051 5.063236 15 6 0 2.419473 8.005480 4.927338 16 6 0 1.063558 7.509412 4.595158 17 6 0 0.117167 8.360250 4.154945 18 6 0 0.345718 9.791568 4.256656 19 6 0 1.633370 10.180056 4.202784 20 6 0 2.658869 9.344527 4.365255 21 6 0 3.075367 7.577880 6.296566 22 6 0 2.295999 6.917899 7.364734 23 6 0 1.008581 5.522764 8.872111 24 6 0 1.323579 6.765071 9.351140 25 6 0 0.953255 7.318336 10.667593 26 6 0 0.296883 6.535676 11.627070 27 6 0 -0.052010 7.069595 12.857184 28 6 0 0.257857 8.404596 13.144293 29 6 0 0.916631 9.196148 12.197347 30 6 0 1.259853 8.651506 10.968963 31 6 0 -0.101441 8.963260 14.419646 32 1 0 4.187686 5.672914 0.398139 33 1 0 6.011230 8.818515 2.437682 34 1 0 0.834412 6.458615 4.722402 35 1 0 -0.485678 10.427559 4.555508 36 1 0 3.702618 8.371857 6.689590 37 1 0 0.444370 4.734156 9.347950 38 1 0 0.058434 5.498366 11.419156 39 1 0 -0.559473 6.460450 13.596524 40 1 0 1.154338 10.228873 12.426523 41 1 0 1.769528 9.255110 10.227619 42 1 0 5.325974 8.148568 4.820335 43 1 0 5.584684 6.391683 4.943953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138379 0.000000 3 F 5.944118 5.281376 0.000000 4 O 2.826295 4.926260 4.195810 0.000000 5 H 3.701077 5.052021 4.280260 0.977940 0.000000 6 N 7.612960 7.009697 3.892754 4.855217 4.167971 7 N 5.593332 5.935826 3.868897 2.772927 1.977162 8 N 5.646179 6.167124 2.860253 2.972005 2.558034 9 N 2.567007 5.627230 5.366910 4.194002 5.144414 10 N 9.353210 11.721749 12.331479 11.738810 12.701510 11 C 6.848699 6.462982 4.317294 4.051947 3.210961 12 C 6.916542 6.804152 2.896338 4.281135 3.816737 13 C 4.688318 6.136469 2.741171 2.421634 2.518681 14 C 3.349097 4.910741 2.960915 1.379207 1.911670 15 C 3.677571 3.695095 2.419884 2.480534 2.911979 16 C 3.537467 2.338462 3.597729 2.802919 3.116057 17 C 4.643932 1.341820 3.985708 4.126953 4.327968 18 C 5.576408 2.406877 3.566713 5.044955 5.287277 19 C 5.777139 3.573089 2.345619 4.841380 5.065560 20 C 5.095768 4.064032 1.349322 3.786292 4.021754 21 C 2.868060 4.865429 3.264339 2.399387 3.203692 22 C 1.743722 5.002555 4.686015 2.898316 3.849625 23 C 1.714044 5.962002 7.069034 4.493984 5.398896 24 C 2.543264 6.132857 6.680385 4.928474 5.885576 25 C 3.989073 7.155987 7.742109 6.384723 7.345214 26 C 4.700819 8.031317 9.076310 7.346831 8.293322 27 C 6.077122 9.116505 10.127337 8.681954 9.635335 28 C 6.764189 9.414345 10.021180 9.154207 10.116626 29 C 6.302409 8.691392 8.839341 8.413473 9.367198 30 C 4.985996 7.545997 7.619304 7.027910 7.980544 31 C 8.197740 10.676089 11.285579 10.585175 11.547822 32 H 7.361107 6.708630 5.274302 4.631728 3.697841 33 H 7.418472 7.315510 2.690375 4.966925 4.657323 34 H 2.936888 2.588789 4.475323 2.435105 2.754830 35 H 6.191815 2.679668 4.498744 6.012902 6.305315 36 H 3.745144 5.611312 3.076932 3.328996 4.065003 37 H 2.444191 6.548979 8.099266 5.260872 6.108054 38 H 4.422158 8.040174 9.404666 7.197920 8.111684 39 H 6.774814 9.878141 11.140664 9.474496 10.414994 40 H 7.130227 9.172913 8.990620 9.035313 9.972291 41 H 4.923369 7.130817 6.698709 6.582960 7.508878 42 H 5.270654 6.515582 2.260378 3.356441 3.554379 43 H 4.715434 6.956762 3.797975 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142408 0.000000 10 N 15.680050 14.229098 13.668381 7.617161 0.000000 11 C 1.355253 1.320840 2.088350 7.811438 15.412551 12 C 1.322241 2.198673 1.340958 7.190845 14.595476 13 C 3.609401 2.432177 1.454939 4.901286 12.349213 14 C 4.488281 2.864764 2.437915 3.775625 11.377428 15 C 4.915897 3.692459 3.264304 3.600578 10.978900 16 C 5.555886 4.181574 4.192934 4.008628 11.112863 17 C 6.123504 5.110273 5.112417 4.808387 11.352125 18 C 6.363706 5.765506 5.467839 5.080073 11.220643 19 C 5.578512 5.239547 4.671420 5.041974 11.450366 20 C 4.687410 4.162807 3.462843 4.531862 11.493626 21 C 5.775341 4.322379 3.753823 2.410076 9.955277 22 C 7.085213 5.388964 5.041857 1.300434 8.874886 23 C 9.194637 7.251500 7.177757 2.308169 7.766547 24 C 9.301658 7.561665 7.250195 1.377874 6.863501 25 C 10.628405 8.974018 8.577666 2.459861 5.388404 26 C 11.808480 10.036378 9.746027 3.743061 4.831444 27 C 13.042406 11.337991 10.981122 4.881145 3.508997 28 C 13.212791 11.681961 11.180681 5.072639 2.595990 29 C 12.180111 10.794366 10.188621 4.225128 3.509229 30 C 10.852355 9.419885 8.847142 2.838798 4.832691 31 C 14.573936 13.090498 12.553255 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168224 33 H 2.153087 3.226285 2.128824 7.333986 14.511156 34 H 5.897447 4.200930 4.476122 4.096026 11.191140 35 H 7.402220 6.849363 6.548332 5.492686 10.938746 36 H 6.015903 4.868406 4.027414 2.570604 9.722507 37 H 10.054412 8.028800 8.069419 3.351693 7.732149 38 H 11.851300 9.951074 9.796653 4.099378 5.634643 39 H 13.955135 12.179131 11.887614 5.847070 3.488646 40 H 12.498583 11.270208 10.563934 4.858575 3.489129 41 H 10.072772 8.790683 8.116402 2.463734 5.650720 42 H 3.931999 3.305297 2.070177 4.945694 12.132600 43 H 4.146394 2.796502 2.086430 5.127191 12.455654 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123137 2.682665 1.560883 0.000000 16 C 5.026568 5.057880 3.890901 2.586398 1.481530 17 C 5.719037 5.739031 4.980639 3.820038 2.454193 18 C 6.263765 5.854408 5.294663 4.365485 2.817869 19 C 5.707048 4.907968 4.480966 3.867358 2.423163 20 C 4.783791 3.852634 3.153200 2.665935 1.471834 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610820 6.175820 3.881168 2.616053 2.671886 23 C 8.507183 8.406349 6.082097 4.783936 4.869880 24 C 8.797548 8.378410 6.036676 4.829440 4.723307 25 C 10.196602 9.648354 7.316113 6.184783 5.964268 26 C 11.282986 10.873916 8.500878 7.331634 7.179980 27 C 12.574876 12.065472 9.705284 8.582903 8.358623 28 C 12.881704 12.164960 9.877304 8.846300 8.505894 29 C 11.953053 11.092773 8.887797 7.932513 7.518595 30 C 10.587883 9.788099 7.558168 6.561173 6.185734 31 C 14.280701 13.503672 11.239639 10.244333 9.867941 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080370 2.872473 4.071818 4.445238 34 H 5.138993 5.499961 4.171090 2.766607 2.224232 35 H 7.326258 6.901942 6.326203 5.358629 3.800609 36 H 5.939903 4.879429 2.758616 2.181522 2.210481 37 H 9.280016 9.329197 7.023247 5.722635 5.843321 38 H 11.212583 10.991812 8.604024 7.386337 7.348729 39 H 13.428761 13.007754 10.623888 9.478282 9.296022 40 H 12.381863 11.370883 9.270691 8.414863 7.923499 41 H 9.910559 8.973202 6.840515 5.934996 5.484250 42 H 4.145062 2.665479 1.087030 2.177596 2.911988 43 H 3.901815 3.166327 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358454 1.332724 0.000000 21 C 2.635688 3.734915 4.063573 3.637938 2.650373 22 C 3.088583 4.138892 4.660656 4.591151 3.875187 23 C 4.716155 5.576522 6.321749 6.624451 6.135233 24 C 4.820894 5.567806 6.005803 6.185763 5.770238 25 C 6.076441 6.648248 6.898267 7.102517 6.836229 26 C 7.140289 7.693765 8.057681 8.377811 8.136497 27 C 8.348593 8.799055 9.029752 9.349552 9.199839 28 C 8.633551 8.990558 8.995638 9.219266 9.149854 29 C 7.788449 8.125153 7.983424 8.086707 8.024904 30 C 6.478294 6.915301 6.869530 6.946737 6.785756 31 C 9.999572 10.284721 10.206489 10.434291 10.433382 32 H 5.545077 6.156663 6.827312 6.427611 5.617476 33 H 5.554090 6.156216 6.029389 4.912743 3.902635 34 H 1.082993 2.110133 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477800 4.390902 4.382182 3.706153 2.727275 37 H 5.538454 6.342154 7.176937 7.585794 7.140503 38 H 7.184812 7.807854 8.355569 8.744979 8.444687 39 H 9.206472 9.654558 9.957352 10.338587 10.192740 40 H 8.290596 8.543212 8.221425 8.237824 8.248014 41 H 5.938895 6.356764 6.161772 6.096942 5.930113 42 H 4.315949 5.255400 5.274479 4.259535 2.958186 43 H 4.670284 5.864430 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100855 4.723353 3.020315 2.507306 1.401420 27 C 7.285640 5.975213 4.404355 3.778535 2.422136 28 C 7.450717 6.306155 5.207694 4.267530 2.792415 29 C 6.488309 5.517900 4.955744 3.765187 2.422327 30 C 5.126407 4.131520 3.774778 2.485969 1.400774 31 C 8.831524 7.726772 6.621503 5.705477 4.230374 32 H 6.297428 7.325430 9.051931 9.463200 10.891770 33 H 5.004943 6.456867 8.791494 8.601547 9.775740 34 H 2.958484 3.054357 4.257492 4.664592 6.008206 35 H 4.881904 5.286510 6.702454 6.299628 7.006809 36 H 1.085501 2.132696 4.487601 3.914772 4.949082 37 H 4.931517 3.482874 1.080120 2.213060 2.945914 38 H 6.298189 4.843563 2.718604 2.735292 2.162832 39 H 8.231045 6.870094 5.065385 4.654241 3.406311 40 H 6.949424 6.155294 5.899369 4.635142 3.406684 41 H 4.468948 3.733074 4.043124 2.677196 2.147317 42 H 2.751395 4.143581 6.477007 6.201727 7.348495 43 H 3.087604 4.117346 6.093124 6.141639 7.420840 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915184 13.234559 13.615068 12.741048 11.366025 33 H 11.059384 12.181447 12.161585 11.015835 9.766588 34 H 6.925988 8.205713 8.662996 7.960883 6.633950 35 H 8.109632 8.965591 8.855080 7.866419 6.879945 36 H 6.272902 7.337052 7.316463 6.227084 4.935416 37 H 2.908886 4.244455 5.283856 5.315211 4.317212 38 H 1.084481 2.132812 3.385563 3.875007 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394476 3.874156 3.393450 2.147263 1.083373 42 H 8.615382 9.730254 9.748827 8.657947 7.388634 43 H 8.523240 9.739154 9.983610 9.070142 7.753174 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059106 5.528203 6.130948 0.000000 35 H 9.979630 7.856889 7.020259 4.186049 0.000000 36 H 8.635646 6.863085 4.858798 3.969500 5.130500 37 H 6.626109 9.746425 9.768507 4.951928 7.499822 38 H 4.586283 11.770472 11.275019 6.809606 8.467742 39 H 2.674206 14.048242 13.162613 8.982926 9.873367 40 H 2.674190 13.215143 11.196226 8.583163 8.042512 41 H 4.599868 10.737705 8.880641 6.245178 6.215580 42 H 11.057456 5.194264 2.568159 4.799965 6.248138 43 H 11.346091 4.809642 3.514662 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626147 2.241173 0.000000 39 H 8.338143 4.694483 2.459339 0.000000 40 H 6.546346 6.338263 4.959182 4.301983 0.000000 41 H 4.127303 4.792587 4.296595 4.958214 2.482308 42 H 2.485811 7.482484 8.849575 10.700922 8.921004 43 H 3.241992 6.968889 8.559539 10.612369 9.504781 41 42 43 41 H 0.000000 42 H 6.565933 0.000000 43 H 7.118410 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961515747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000051 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2724 80. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000172 -0.000000256 -0.000001073 2 9 0.000000287 0.000001504 -0.000000030 3 9 0.000000374 0.000001369 0.000000942 4 8 0.000000153 0.000000796 -0.000000916 5 1 0.000000116 0.000001269 -0.000000791 6 7 0.000000538 0.000002795 0.000000101 7 7 0.000000212 0.000001760 -0.000000543 8 7 0.000000086 0.000001764 -0.000000074 9 7 -0.000000071 -0.000000730 -0.000000160 10 7 -0.000000463 -0.000003654 0.000000673 11 6 0.000000271 0.000002386 -0.000000088 12 6 0.000000402 0.000001835 0.000000198 13 6 0.000000254 0.000000941 -0.000000065 14 6 -0.000000155 0.000000672 -0.000000184 15 6 0.000000292 0.000000860 0.000000015 16 6 0.000000091 0.000001187 -0.000000094 17 6 0.000000126 0.000001018 0.000000192 18 6 0.000000323 0.000001224 0.000000891 19 6 0.000000339 0.000001505 0.000000984 20 6 -0.000000067 0.000000925 0.000000988 21 6 0.000000025 0.000000264 0.000000106 22 6 0.000000023 -0.000000105 -0.000000099 23 6 -0.000000074 -0.000000870 -0.000001158 24 6 -0.000000206 -0.000000991 -0.000000338 25 6 -0.000000251 -0.000001604 -0.000000214 26 6 -0.000000308 -0.000002027 -0.000000680 27 6 -0.000000423 -0.000002432 -0.000000250 28 6 -0.000000353 -0.000002708 0.000000243 29 6 -0.000000302 -0.000002301 0.000000709 30 6 -0.000000237 -0.000001846 0.000000385 31 6 -0.000000518 -0.000003369 0.000000387 32 1 0.000000359 0.000002841 -0.000000719 33 1 0.000000275 0.000001867 0.000000825 34 1 0.000000131 0.000001049 -0.000000613 35 1 0.000000208 0.000001114 0.000001114 36 1 0.000000012 0.000000068 0.000000494 37 1 -0.000000249 -0.000000991 -0.000001339 38 1 -0.000000393 -0.000001930 -0.000001061 39 1 -0.000000484 -0.000002861 -0.000000704 40 1 -0.000000263 -0.000002436 0.000001108 41 1 -0.000000145 -0.000001470 0.000000699 42 1 0.000000136 0.000000819 0.000000475 43 1 0.000000102 0.000000749 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 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 0.000000207 RMS 0.000000054 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 120 DE= -2.68D-11 DEPred=-4.23D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00103 0.00255 0.00372 0.00785 Eigenvalues --- 0.01176 0.01500 0.01578 0.01699 0.01805 Eigenvalues --- 0.01824 0.01893 0.02006 0.02029 0.02086 Eigenvalues --- 0.02113 0.02148 0.02162 0.02186 0.02188 Eigenvalues --- 0.02206 0.02217 0.02246 0.02270 0.02397 Eigenvalues --- 0.02457 0.02523 0.02555 0.02580 0.02814 Eigenvalues --- 0.03287 0.03525 0.04292 0.05211 0.05721 Eigenvalues --- 0.05840 0.05935 0.06611 0.06678 0.07457 Eigenvalues --- 0.07928 0.08351 0.09183 0.10340 0.12455 Eigenvalues --- 0.13112 0.14526 0.15729 0.15898 0.15982 Eigenvalues --- 0.16003 0.16008 0.16019 0.16076 0.16208 Eigenvalues --- 0.16527 0.17099 0.18146 0.20016 0.21136 Eigenvalues --- 0.21971 0.22301 0.22790 0.22894 0.23699 Eigenvalues --- 0.23951 0.24302 0.24745 0.24843 0.24911 Eigenvalues --- 0.25130 0.25898 0.27152 0.27883 0.28824 Eigenvalues --- 0.29704 0.30249 0.30829 0.31777 0.32991 Eigenvalues --- 0.33276 0.34202 0.34371 0.34727 0.35002 Eigenvalues --- 0.35023 0.35141 0.35271 0.35376 0.35428 Eigenvalues --- 0.35469 0.35588 0.35671 0.35763 0.35936 Eigenvalues --- 0.36176 0.36499 0.37516 0.40153 0.42190 Eigenvalues --- 0.42557 0.43788 0.45817 0.45865 0.46360 Eigenvalues --- 0.46628 0.47431 0.48111 0.49469 0.49813 Eigenvalues --- 0.50159 0.51674 0.52004 0.52189 0.53505 Eigenvalues --- 0.54690 0.55435 0.56947 0.58970 0.61728 Eigenvalues --- 0.64896 0.67913 1.29935 Eigenvalue 1 is 7.11D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49889 0.49571 0.47403 0.47085 -0.07927 D25 D23 D83 D92 D90 1 -0.07787 -0.07283 0.06302 0.06182 0.05865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.92746973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28008 0.71992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00001 0.00001 2.60633 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00003 -0.00003 2.94961 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 -0.00000 0.00001 0.00001 2.79969 R24 2.78136 0.00000 -0.00000 0.00001 0.00001 2.78137 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00001 0.00001 2.74581 R29 2.54368 0.00000 0.00000 -0.00001 -0.00001 2.54367 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00001 -0.00001 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00001 0.00000 2.09746 A7 2.27354 0.00000 0.00000 -0.00001 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 0.00000 -0.00000 0.00001 0.00001 2.00582 A23 2.00201 0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 -0.00001 -0.00001 2.10849 A26 2.03198 -0.00000 -0.00000 0.00002 0.00002 2.03200 A27 2.14730 0.00000 -0.00000 0.00001 0.00001 2.14731 A28 1.94750 -0.00000 0.00000 -0.00001 -0.00001 1.94750 A29 2.07652 -0.00000 0.00000 -0.00002 -0.00002 2.07651 A30 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10658 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 -0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 -0.00000 -0.00000 -0.00000 2.08170 A37 2.01747 0.00000 0.00000 -0.00002 -0.00001 2.01746 A38 2.06530 -0.00000 -0.00000 0.00001 0.00001 2.06531 A39 2.18092 -0.00000 -0.00000 0.00001 0.00001 2.18093 A40 2.15348 -0.00000 -0.00000 0.00002 0.00002 2.15350 A41 2.06067 0.00000 -0.00000 0.00001 0.00001 2.06068 A42 2.12905 -0.00000 -0.00000 0.00001 0.00001 2.12906 A43 2.08492 0.00000 0.00000 -0.00002 -0.00002 2.08490 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 -0.00000 0.00001 0.00001 2.03215 A46 2.12848 -0.00000 0.00000 -0.00001 -0.00001 2.12847 A47 1.93511 0.00000 -0.00000 0.00001 0.00000 1.93511 A48 1.94947 -0.00000 -0.00000 0.00000 0.00000 1.94948 A49 1.99286 0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A54 2.25099 -0.00000 0.00000 -0.00000 0.00000 2.25099 A55 1.99651 -0.00000 -0.00000 0.00000 -0.00000 1.99651 A56 2.07840 0.00000 -0.00000 -0.00000 -0.00000 2.07840 A57 2.20826 0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 -0.00000 0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14167 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00909 -0.00000 0.00000 0.00001 0.00001 -0.00908 D4 3.13154 -0.00000 0.00001 -0.00000 0.00000 3.13154 D5 -0.89802 0.00000 0.00000 -0.00003 -0.00003 -0.89805 D6 1.64446 -0.00000 -0.00000 -0.00003 -0.00003 1.64444 D7 2.86402 0.00000 -0.00000 -0.00002 -0.00002 2.86400 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 0.00000 -0.00000 0.00000 3.13456 D10 0.00552 -0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13133 0.00000 0.00000 -0.00000 0.00000 -3.13133 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 0.00000 0.00000 0.00001 0.00001 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D18 -3.13700 -0.00000 -0.00000 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-0.00002 -0.00001 -0.86419 D37 2.91917 0.00000 0.00001 -0.00003 -0.00002 2.91914 D38 1.61509 0.00000 0.00001 -0.00004 -0.00003 1.61506 D39 -0.03995 0.00000 -0.00000 0.00003 0.00003 -0.03993 D40 -2.56014 -0.00000 0.00000 -0.00001 -0.00001 -2.56015 D41 2.45098 0.00000 -0.00000 0.00004 0.00003 2.45101 D42 -0.06921 -0.00000 -0.00000 0.00000 -0.00000 -0.06921 D43 0.07407 -0.00000 0.00000 -0.00004 -0.00003 0.07403 D44 2.66943 -0.00000 0.00000 -0.00001 -0.00001 2.66943 D45 -2.39729 -0.00000 0.00000 -0.00002 -0.00002 -2.39731 D46 0.19807 -0.00000 0.00000 0.00001 0.00001 0.19808 D47 -2.87018 -0.00000 0.00001 -0.00010 -0.00009 -2.87026 D48 0.28649 -0.00000 0.00001 -0.00008 -0.00007 0.28641 D49 -0.28117 0.00000 0.00001 -0.00006 -0.00005 -0.28122 D50 2.87550 0.00000 0.00000 -0.00004 -0.00004 2.87546 D51 2.29928 0.00000 0.00001 -0.00011 -0.00010 2.29918 D52 -0.82724 0.00000 0.00001 -0.00009 -0.00008 -0.82732 D53 0.06232 -0.00000 -0.00001 0.00013 0.00012 0.06244 D54 3.06663 -0.00000 -0.00001 0.00010 0.00009 3.06672 D55 -2.48407 -0.00000 -0.00001 0.00009 0.00008 -2.48400 D56 0.52023 -0.00000 -0.00001 0.00006 0.00005 0.52028 D57 1.22963 0.00000 -0.00001 0.00014 0.00013 1.22976 D58 -2.04924 0.00000 -0.00001 0.00011 0.00010 -2.04914 D59 -0.20644 -0.00000 -0.00000 0.00004 0.00004 -0.20640 D60 -2.55848 0.00000 -0.00000 0.00004 0.00004 -2.55844 D61 2.32195 -0.00000 0.00000 -0.00001 -0.00001 2.32194 D62 -0.03008 -0.00000 0.00000 -0.00001 -0.00001 -0.03010 D63 3.13397 0.00000 -0.00000 0.00002 0.00002 3.13399 D64 -0.20999 0.00000 -0.00000 0.00002 0.00002 -0.20997 D65 -0.02280 0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00002 0.00002 -2.83368 D68 0.50813 0.00000 -0.00000 0.00004 0.00003 0.50817 D69 0.50614 0.00000 -0.00000 0.00002 0.00002 0.50615 D70 -2.43522 0.00000 -0.00000 0.00003 0.00003 -2.43519 D71 -0.27039 -0.00000 -0.00000 -0.00002 -0.00002 -0.27041 D72 2.65592 -0.00000 0.00000 -0.00003 -0.00003 2.65589 D73 2.74661 0.00000 0.00001 -0.00005 -0.00004 2.74656 D74 -0.25212 0.00000 0.00000 -0.00002 -0.00002 -0.25214 D75 -0.11294 -0.00000 -0.00000 0.00009 0.00009 -0.11285 D76 3.01541 0.00000 -0.00000 0.00010 0.00009 3.01551 D77 1.20661 -0.00000 -0.00000 0.00007 0.00006 1.20668 D78 -1.94822 -0.00000 -0.00000 0.00007 0.00007 -1.94815 D79 -2.73021 -0.00000 -0.00000 0.00007 0.00006 -2.73015 D80 0.39814 -0.00000 -0.00000 0.00007 0.00007 0.39821 D81 0.00819 0.00000 -0.00000 -0.00001 -0.00001 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D83 -3.13233 0.00000 -0.00001 0.00000 -0.00001 -3.13233 D84 0.00326 -0.00000 -0.00000 -0.00001 -0.00001 0.00325 D85 -3.05894 -0.00000 -0.00005 -0.00003 -0.00008 -3.05901 D86 0.08397 -0.00000 -0.00005 -0.00002 -0.00007 0.08390 D87 0.08891 -0.00000 -0.00005 -0.00002 -0.00008 0.08884 D88 -3.05137 -0.00000 -0.00005 -0.00002 -0.00007 -3.05143 D89 -3.13538 0.00000 -0.00000 0.00001 0.00000 -3.13538 D90 0.01193 -0.00000 -0.00001 0.00000 -0.00000 0.01193 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00001 -0.00000 -0.00001 -3.13098 D93 3.13649 0.00000 0.00000 -0.00001 -0.00000 3.13649 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 0.00000 0.00001 3.13347 D100 -0.00540 0.00000 0.00000 0.00000 0.00001 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000857 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-6.473212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646443 5.301112 7.296647 2 9 0 -1.111892 7.921553 3.842978 3 9 0 3.888662 9.620229 3.883325 4 8 0 3.115082 5.624566 4.903666 5 1 0 3.257075 5.387649 3.965543 6 7 0 5.256357 7.457052 0.950172 7 7 0 4.349432 6.053187 2.457913 8 7 0 4.951245 7.088466 3.082048 9 7 0 2.054227 7.542668 8.479300 10 7 0 -0.390949 9.413331 15.446570 11 6 0 4.555658 6.320168 1.180882 12 6 0 5.483483 7.914650 2.169737 13 6 0 4.939489 7.173609 4.534446 14 6 0 3.539726 6.927042 5.063207 15 6 0 2.419515 8.005459 4.927356 16 6 0 1.063569 7.509414 4.595252 17 6 0 0.117141 8.360283 4.155182 18 6 0 0.345717 9.791598 4.256963 19 6 0 1.633366 10.180059 4.202971 20 6 0 2.658879 9.344522 4.365287 21 6 0 3.075450 7.577854 6.296565 22 6 0 2.296099 6.917862 7.364740 23 6 0 1.008725 5.522704 8.872133 24 6 0 1.323651 6.765041 9.351133 25 6 0 0.953269 7.318329 10.667559 26 6 0 0.296831 6.535695 11.627013 27 6 0 -0.052119 7.069637 12.857101 28 6 0 0.257753 8.404638 13.144205 29 6 0 0.916590 9.196165 12.197283 30 6 0 1.259870 8.651498 10.968926 31 6 0 -0.101610 8.963327 14.419529 32 1 0 4.187590 5.672925 0.398089 33 1 0 6.011283 8.818464 2.437597 34 1 0 0.834434 6.458608 4.722450 35 1 0 -0.485634 10.427578 4.555962 36 1 0 3.702708 8.371829 6.689582 37 1 0 0.444547 4.734080 9.347984 38 1 0 0.058368 5.498387 11.419099 39 1 0 -0.559635 6.460512 13.596421 40 1 0 1.154298 10.228890 12.426455 41 1 0 1.769591 9.255085 10.227600 42 1 0 5.325990 8.148579 4.820252 43 1 0 5.584728 6.391698 4.943877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138381 0.000000 3 F 5.944164 5.281351 0.000000 4 O 2.826284 4.926309 4.195813 0.000000 5 H 3.701064 5.052086 4.280233 0.977940 0.000000 6 N 7.612969 7.009899 3.892725 4.855222 4.167975 7 N 5.593310 5.935930 3.868836 2.772912 1.977153 8 N 5.646166 6.167227 2.860237 2.972001 2.558037 9 N 2.567008 5.627020 5.366974 4.194007 5.144410 10 N 9.353212 11.721285 12.331526 11.738818 12.701504 11 C 6.848692 6.463150 4.317231 4.051943 3.210957 12 C 6.916550 6.804319 2.896348 4.281142 3.816745 13 C 4.688299 6.136511 2.741195 2.421636 2.518694 14 C 3.349092 4.910760 2.960935 1.379210 1.911672 15 C 3.677590 3.695099 2.419892 2.480530 2.911962 16 C 3.537496 2.338463 3.597712 2.802941 3.116069 17 C 4.643931 1.341819 3.985692 4.126987 4.328013 18 C 5.576382 2.406881 3.566712 5.044974 5.287315 19 C 5.777121 3.573078 2.345622 4.841381 5.065569 20 C 5.095788 4.064033 1.349321 3.786297 4.021750 21 C 2.868061 4.865394 3.264405 2.399390 3.203693 22 C 1.743723 5.002460 4.686074 2.898316 3.849619 23 C 1.714043 5.961871 7.069085 4.493979 5.398884 24 C 2.543265 6.132632 6.680442 4.928476 5.885569 25 C 3.989073 7.155675 7.742165 6.384727 7.345208 26 C 4.700821 8.030959 9.076360 7.346842 8.293321 27 C 6.077125 9.116101 10.127385 8.681965 9.635333 28 C 6.764191 9.413933 10.021231 9.154213 10.116620 29 C 6.302409 8.691018 8.839398 8.413474 9.367188 30 C 4.985996 7.545675 7.619365 7.027909 7.980533 31 C 8.197741 10.675645 11.285628 10.585182 11.547816 32 H 7.361099 6.708808 5.274224 4.631721 3.697833 33 H 7.418488 7.315680 2.690442 4.966937 4.657335 34 H 2.936945 2.588797 4.475297 2.435122 2.754823 35 H 6.191750 2.679684 4.498746 6.012901 6.305343 36 H 3.745137 5.611263 3.077038 3.329002 4.065010 37 H 2.444190 6.548861 8.099314 5.260864 6.108039 38 H 4.422162 8.039830 9.404713 7.197937 8.111689 39 H 6.774817 9.877717 11.140709 9.474510 10.414995 40 H 7.130227 9.172541 8.990678 9.035311 9.972278 41 H 4.923368 7.130544 6.698777 6.582954 7.508863 42 H 5.270642 6.515592 2.260420 3.356444 3.554388 43 H 4.715399 6.956807 3.798003 2.586361 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182221 6.613896 6.142422 0.000000 10 N 15.680072 14.229090 13.668411 7.617160 0.000000 11 C 1.355253 1.320839 2.088350 7.811439 15.412542 12 C 1.322241 2.198673 1.340958 7.190880 14.595523 13 C 3.609400 2.432181 1.454940 4.901308 12.349266 14 C 4.488295 2.864752 2.437917 3.775632 11.377437 15 C 4.915935 3.692438 3.264307 3.600544 10.978829 16 C 5.555972 4.181592 4.192972 4.008534 11.112679 17 C 6.123680 5.110352 5.112504 4.808201 11.351763 18 C 6.363911 5.765590 5.467929 5.079845 11.220208 19 C 5.578668 5.239591 4.671481 5.041819 11.450076 20 C 4.687478 4.162803 3.462865 4.531819 11.493521 21 C 5.775368 4.322371 3.753829 2.410076 9.955275 22 C 7.085234 5.388951 5.041861 1.300434 8.874885 23 C 9.194648 7.251480 7.177755 2.308169 7.766550 24 C 9.301678 7.561652 7.250205 1.377874 6.863502 25 C 10.628426 8.974007 8.577683 2.459861 5.388405 26 C 11.808502 10.036373 9.746053 3.743064 4.831445 27 C 13.042429 11.337986 10.981150 4.881146 3.508997 28 C 13.212813 11.681952 11.180706 5.072638 2.595990 29 C 12.180132 10.794353 10.188639 4.225124 3.509229 30 C 10.852375 9.419870 8.847156 2.838793 4.832690 31 C 14.573958 13.090491 12.553284 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564646 16.168193 33 H 2.153088 3.226285 2.128824 7.334039 14.511232 34 H 5.897489 4.200917 4.476134 4.095974 11.191011 35 H 7.402446 6.849450 6.548416 5.492375 10.938145 36 H 6.015934 4.868406 4.027427 2.570621 9.722531 37 H 10.054419 8.028777 8.069413 3.351693 7.732154 38 H 11.851325 9.951075 9.796684 4.099385 5.634643 39 H 13.955159 12.179130 11.887647 5.847072 3.488646 40 H 12.498602 11.270192 10.563949 4.858570 3.489129 41 H 10.072791 8.790663 8.116408 2.463725 5.650720 42 H 3.931994 3.305296 2.070176 4.945725 12.132668 43 H 4.146383 2.796528 2.086431 5.127220 12.455744 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481678 2.537109 0.000000 14 C 4.058678 3.622945 1.516483 0.000000 15 C 4.630268 4.123179 2.682652 1.560868 0.000000 16 C 5.026620 5.057962 3.890915 2.586405 1.481535 17 C 5.719175 5.739181 4.980671 3.820049 2.454196 18 C 6.263921 5.854578 5.294678 4.365478 2.817864 19 C 5.707150 4.908107 4.480967 3.867341 2.423148 20 C 4.783819 3.852708 3.153199 2.665931 1.471838 21 C 5.472021 4.789861 2.596752 1.469789 1.577286 22 C 6.610820 6.175844 3.881170 2.616055 2.671879 23 C 8.507175 8.406365 6.082098 4.783936 4.869873 24 C 8.797544 8.378440 6.036695 4.829445 4.723278 25 C 10.196597 9.648390 7.316145 6.184790 5.964223 26 C 11.282983 10.873957 8.500924 7.331648 7.179930 27 C 12.574872 12.065516 9.705335 8.582917 8.358563 28 C 12.881697 12.165003 9.877350 8.846308 8.505831 29 C 11.953045 11.092812 8.887830 7.932516 7.518537 30 C 10.587876 9.788134 7.558193 6.561174 6.185685 31 C 14.280694 13.503717 11.239690 10.244342 9.867873 32 H 1.080353 3.137420 4.463951 4.873999 5.392687 33 H 3.152723 1.080371 2.872467 4.071843 4.445298 34 H 5.139005 5.500005 4.171097 2.766613 2.224234 35 H 7.326432 6.902118 6.326195 5.358598 3.800591 36 H 5.939917 4.879464 2.758617 2.181528 2.210486 37 H 9.280004 9.329209 7.023244 5.722633 5.843318 38 H 11.212584 10.991856 8.604078 7.386357 7.348684 39 H 13.428757 13.007801 10.623947 9.478298 9.295960 40 H 12.381853 11.370920 9.270719 8.414861 7.923440 41 H 9.910550 8.973233 6.840526 5.934990 5.484209 42 H 4.145060 2.665475 1.087031 2.177595 2.911967 43 H 3.901825 3.166305 1.093321 2.117279 3.552896 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416220 1.453021 0.000000 19 C 2.758785 2.369136 1.346053 0.000000 20 C 2.442442 2.733734 2.358460 1.332721 0.000000 21 C 2.635681 3.734877 4.063506 3.637886 2.650374 22 C 3.088548 4.138803 4.660539 4.591069 3.875177 23 C 4.716115 5.576415 6.321616 6.624364 6.135223 24 C 4.820803 5.567618 6.005579 6.185616 5.770201 25 C 6.076315 6.647995 6.897966 7.102319 6.836169 26 C 7.140146 7.693482 8.057353 8.377596 8.136427 27 C 8.348432 8.798739 9.029380 9.349307 9.199756 28 C 8.633387 8.990233 8.995247 9.219008 9.149765 29 C 7.788300 8.124852 7.983052 8.086461 8.024820 30 C 6.478164 6.915037 6.869203 6.946520 6.785687 31 C 9.999396 10.284373 10.206071 10.434013 10.433282 32 H 5.545122 6.156801 6.827472 6.427709 5.617495 33 H 5.554184 6.156374 6.029571 4.912906 3.902735 34 H 1.082994 2.110135 3.400639 3.841529 3.432880 35 H 3.304127 2.190359 1.088584 2.162413 3.331266 36 H 3.477791 4.390854 4.382096 3.706090 2.727280 37 H 5.538423 6.342061 7.176821 7.585719 7.140498 38 H 7.184675 7.807586 8.355263 8.744780 8.444624 39 H 9.206304 9.654230 9.956971 10.338335 10.192653 40 H 8.290448 8.542912 8.221048 8.237571 8.247927 41 H 5.938786 6.356534 6.161475 6.096744 5.930054 42 H 4.315947 5.255402 5.274460 4.259509 2.958167 43 H 4.670301 5.864459 6.283185 5.523937 4.196967 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020315 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778535 2.422136 28 C 7.450715 6.306154 5.207696 4.267530 2.792416 29 C 6.488303 5.517897 4.955747 3.765187 2.422327 30 C 5.126402 4.131515 3.774780 2.485969 1.400774 31 C 8.831522 7.726771 6.621505 5.705477 4.230374 32 H 6.297431 7.325424 9.051916 9.463185 10.891750 33 H 5.004985 6.456905 8.791523 8.601595 9.775797 34 H 2.958496 3.054353 4.257484 4.664541 6.008125 35 H 4.881798 5.286339 6.702256 6.299314 7.006390 36 H 1.085500 2.132699 4.487603 3.914784 4.949099 37 H 4.931516 3.482874 1.080120 2.213060 2.945915 38 H 6.298199 4.843571 2.718604 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155289 5.899372 4.635142 3.406684 41 H 4.468937 3.733066 4.043126 2.677195 2.147317 42 H 2.751393 4.143588 6.477016 6.201756 7.348538 43 H 3.087590 4.117342 6.093123 6.141667 7.420889 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915163 13.234535 13.615042 12.741022 11.366003 33 H 11.059447 12.181515 12.161654 11.015900 9.766646 34 H 6.925890 8.205600 8.662884 7.960785 6.633869 35 H 8.109178 8.965077 8.854538 7.865902 6.879487 36 H 6.272927 7.337078 7.316485 6.227099 4.935429 37 H 2.908884 4.244456 5.283860 5.315217 4.317218 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615441 9.730319 9.748887 8.657993 7.388670 43 H 8.523315 9.739238 9.983685 9.070196 7.753213 31 32 33 34 35 31 C 0.000000 32 H 15.027467 0.000000 33 H 13.451957 4.168916 0.000000 34 H 10.058983 5.528205 6.131006 0.000000 35 H 9.979051 7.857077 7.020446 4.186051 0.000000 36 H 8.635669 6.863095 4.858846 3.969511 5.130365 37 H 6.626114 9.746406 9.768531 4.951927 7.499642 38 H 4.586282 11.770455 11.275083 6.809509 8.467321 39 H 2.674206 14.048217 13.162684 8.982805 9.872841 40 H 2.674191 13.215116 11.196290 8.583067 8.041985 41 H 4.599868 10.737685 8.880695 6.245116 6.215164 42 H 11.057521 5.194261 2.568155 4.799963 6.248093 43 H 11.346175 4.809659 3.514624 4.755923 7.299870 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.626176 2.241164 0.000000 39 H 8.338172 4.694482 2.459337 0.000000 40 H 6.546357 6.338270 4.959182 4.301983 0.000000 41 H 4.127306 4.792593 4.296595 4.958214 2.482307 42 H 2.485816 7.482490 8.849641 10.700995 8.921045 43 H 3.241975 6.968882 8.559624 10.612466 9.504827 41 42 43 41 H 0.000000 42 H 6.565953 0.000000 43 H 7.118425 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277790 0.0637787 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3996485791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000133 -0.000092 0.000066 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2470 2413. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000052 -0.000001160 2 9 -0.000000086 0.000001374 -0.000000215 3 9 0.000000384 0.000001453 0.000001080 4 8 -0.000000133 0.000001954 -0.000000234 5 1 0.000000448 0.000001289 -0.000001024 6 7 0.000000557 0.000002623 -0.000000151 7 7 0.000000260 0.000002144 -0.000000330 8 7 0.000000671 0.000001522 -0.000000124 9 7 0.000000006 -0.000000895 -0.000000154 10 7 -0.000000482 -0.000003742 0.000000576 11 6 0.000000618 0.000002809 -0.000000319 12 6 -0.000000371 0.000001651 0.000000196 13 6 -0.000000068 0.000001114 -0.000000227 14 6 0.000000462 -0.000001477 -0.000000226 15 6 0.000000029 0.000002291 0.000000458 16 6 0.000000312 0.000000759 0.000000131 17 6 0.000000596 0.000001556 0.000000582 18 6 -0.000000042 0.000000615 0.000000601 19 6 0.000000812 0.000001959 0.000001180 20 6 -0.000000349 0.000000251 0.000000834 21 6 -0.000000375 0.000000188 -0.000000739 22 6 -0.000000195 -0.000000281 -0.000000053 23 6 -0.000000366 -0.000000727 -0.000000993 24 6 -0.000000094 -0.000000975 -0.000000421 25 6 -0.000000321 -0.000001608 -0.000000121 26 6 -0.000000343 -0.000001962 -0.000000537 27 6 -0.000000376 -0.000002578 -0.000000386 28 6 -0.000000429 -0.000002757 0.000000098 29 6 -0.000000267 -0.000002337 0.000000576 30 6 -0.000000288 -0.000001697 0.000000418 31 6 -0.000000431 -0.000003142 0.000000741 32 1 0.000000395 0.000002822 -0.000000718 33 1 0.000000296 0.000001845 0.000000762 34 1 0.000000060 0.000001145 -0.000000534 35 1 0.000000142 0.000001193 0.000000837 36 1 0.000000100 -0.000000057 0.000000559 37 1 -0.000000202 -0.000001102 -0.000001344 38 1 -0.000000331 -0.000001988 -0.000001108 39 1 -0.000000460 -0.000002865 -0.000000667 40 1 -0.000000246 -0.000002412 0.000001147 41 1 -0.000000131 -0.000001508 0.000000733 42 1 0.000000063 0.000000785 0.000000441 43 1 0.000000173 0.000000717 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001145 RMS 0.000000179 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 61 92 121 DE= 1.00D-10 DEPred=-6.47D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 4.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00152 0.00269 0.00320 0.00751 Eigenvalues --- 0.01002 0.01468 0.01575 0.01668 0.01726 Eigenvalues --- 0.01820 0.01891 0.01960 0.02003 0.02079 Eigenvalues --- 0.02092 0.02121 0.02150 0.02161 0.02187 Eigenvalues --- 0.02206 0.02218 0.02246 0.02271 0.02370 Eigenvalues --- 0.02461 0.02523 0.02543 0.02572 0.02817 Eigenvalues --- 0.03276 0.03380 0.04067 0.04967 0.05662 Eigenvalues --- 0.05807 0.05887 0.06549 0.06685 0.07429 Eigenvalues --- 0.07821 0.07870 0.09072 0.10082 0.12370 Eigenvalues --- 0.12894 0.13959 0.15509 0.15840 0.15952 Eigenvalues --- 0.15999 0.16005 0.16014 0.16071 0.16174 Eigenvalues --- 0.16467 0.17016 0.18112 0.19466 0.21095 Eigenvalues --- 0.21967 0.22185 0.22738 0.22869 0.23644 Eigenvalues --- 0.23877 0.24185 0.24449 0.24740 0.24881 Eigenvalues --- 0.25107 0.25876 0.26928 0.27873 0.28391 Eigenvalues --- 0.29266 0.30078 0.30702 0.31469 0.32368 Eigenvalues --- 0.33282 0.34062 0.34362 0.34642 0.35000 Eigenvalues --- 0.35049 0.35115 0.35256 0.35372 0.35427 Eigenvalues --- 0.35470 0.35587 0.35656 0.35765 0.35930 Eigenvalues --- 0.36135 0.36508 0.37266 0.39714 0.42172 Eigenvalues --- 0.42526 0.43073 0.44000 0.45825 0.46091 Eigenvalues --- 0.46566 0.47468 0.47740 0.48296 0.49313 Eigenvalues --- 0.50111 0.51753 0.51807 0.52087 0.53079 Eigenvalues --- 0.54384 0.55338 0.56781 0.58708 0.61049 Eigenvalues --- 0.64752 0.67433 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.58935119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38056 0.18897 0.43047 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00001 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94961 0.00000 0.00002 0.00000 0.00002 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77750 R23 2.79969 -0.00000 -0.00001 0.00000 -0.00001 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00001 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74581 -0.00000 -0.00001 0.00000 -0.00001 2.74580 R29 2.54367 0.00000 0.00001 0.00000 0.00001 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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0.00000 1.97948 A22 2.00582 0.00000 -0.00000 0.00000 -0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10849 -0.00000 0.00001 -0.00000 0.00000 2.10850 A26 2.03200 -0.00000 -0.00001 -0.00000 -0.00001 2.03199 A27 2.14731 0.00000 -0.00001 0.00000 -0.00000 2.14730 A28 1.94750 0.00000 0.00001 -0.00000 0.00000 1.94750 A29 2.07651 -0.00000 0.00001 -0.00000 0.00001 2.07652 A30 2.10658 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 0.00000 2.10011 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10969 -0.00000 -0.00000 0.00000 -0.00000 2.10969 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08170 0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01746 0.00000 0.00001 0.00000 0.00001 2.01747 A38 2.06531 -0.00000 -0.00000 -0.00000 -0.00001 2.06530 A39 2.18093 -0.00000 -0.00001 0.00000 -0.00000 2.18093 A40 2.15350 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0.00001 -0.00001 0.00001 -0.86418 D37 2.91914 -0.00000 0.00002 -0.00001 0.00001 2.91915 D38 1.61506 0.00000 0.00002 -0.00000 0.00002 1.61508 D39 -0.03993 -0.00000 -0.00002 -0.00000 -0.00002 -0.03994 D40 -2.56015 -0.00000 0.00001 -0.00000 0.00001 -2.56014 D41 2.45101 0.00000 -0.00002 0.00000 -0.00002 2.45099 D42 -0.06921 0.00000 -0.00000 0.00000 0.00000 -0.06921 D43 0.07403 0.00000 0.00002 -0.00000 0.00002 0.07405 D44 2.66943 -0.00000 0.00001 -0.00001 0.00000 2.66943 D45 -2.39731 -0.00000 0.00001 -0.00000 0.00001 -2.39730 D46 0.19808 -0.00000 -0.00000 -0.00001 -0.00001 0.19807 D47 -2.87026 0.00000 0.00006 0.00000 0.00006 -2.87020 D48 0.28641 0.00000 0.00005 0.00000 0.00005 0.28646 D49 -0.28122 0.00000 0.00004 0.00000 0.00004 -0.28118 D50 2.87546 0.00000 0.00003 0.00000 0.00003 2.87548 D51 2.29918 0.00000 0.00007 0.00000 0.00007 2.29925 D52 -0.82732 0.00000 0.00006 0.00000 0.00006 -0.82726 D53 0.06244 -0.00000 -0.00008 0.00000 -0.00008 0.06236 D54 3.06672 -0.00000 -0.00006 0.00000 -0.00006 3.06666 D55 -2.48400 -0.00000 -0.00005 0.00001 -0.00005 -2.48405 D56 0.52028 -0.00000 -0.00004 0.00000 -0.00003 0.52025 D57 1.22976 -0.00000 -0.00009 0.00000 -0.00008 1.22968 D58 -2.04914 -0.00000 -0.00007 0.00000 -0.00007 -2.04921 D59 -0.20640 -0.00000 -0.00003 -0.00000 -0.00003 -0.20643 D60 -2.55844 -0.00000 -0.00003 -0.00000 -0.00003 -2.55847 D61 2.32194 0.00000 0.00001 -0.00000 0.00001 2.32195 D62 -0.03010 0.00000 0.00001 -0.00000 0.00001 -0.03009 D63 3.13399 -0.00000 -0.00001 0.00000 -0.00001 3.13398 D64 -0.20997 0.00000 -0.00001 0.00000 -0.00001 -0.20998 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83368 -0.00000 -0.00001 -0.00001 -0.00002 -2.83369 D68 0.50817 -0.00000 -0.00002 -0.00001 -0.00003 0.50814 D69 0.50615 -0.00000 -0.00001 -0.00001 -0.00002 0.50614 D70 -2.43519 -0.00000 -0.00002 -0.00001 -0.00003 -2.43522 D71 -0.27041 0.00000 0.00001 0.00001 0.00002 -0.27039 D72 2.65589 0.00000 0.00002 0.00001 0.00003 2.65592 D73 2.74656 -0.00000 0.00003 -0.00001 0.00002 2.74659 D74 -0.25214 -0.00000 0.00001 -0.00001 0.00001 -0.25214 D75 -0.11285 -0.00000 -0.00006 0.00000 -0.00006 -0.11291 D76 3.01551 -0.00000 -0.00006 -0.00000 -0.00006 3.01545 D77 1.20668 -0.00000 -0.00004 0.00000 -0.00004 1.20664 D78 -1.94815 -0.00000 -0.00004 0.00000 -0.00004 -1.94819 D79 -2.73015 -0.00000 -0.00004 0.00000 -0.00004 -2.73019 D80 0.39821 -0.00000 -0.00004 0.00000 -0.00004 0.39817 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13942 0.00000 0.00001 -0.00000 0.00001 -3.13941 D83 -3.13233 -0.00000 -0.00000 0.00000 -0.00000 -3.13233 D84 0.00325 0.00000 0.00000 -0.00000 0.00000 0.00326 D85 -3.05901 0.00000 0.00002 -0.00000 0.00002 -3.05900 D86 0.08390 -0.00000 0.00002 -0.00000 0.00001 0.08391 D87 0.08884 -0.00000 0.00002 -0.00000 0.00001 0.08885 D88 -3.05143 -0.00000 0.00001 0.00000 0.00001 -3.05142 D89 -3.13538 -0.00000 -0.00000 0.00000 -0.00000 -3.13538 D90 0.01193 -0.00000 -0.00000 0.00000 -0.00000 0.01193 D91 0.00490 -0.00000 -0.00000 0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000583 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-2.029815D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646336 5.301154 7.296626 2 9 0 -1.111857 7.921499 3.842771 3 9 0 3.888685 9.620246 3.883409 4 8 0 3.115060 5.624575 4.903684 5 1 0 3.257094 5.387643 3.965571 6 7 0 5.256359 7.457077 0.950214 7 7 0 4.349484 6.053173 2.457949 8 7 0 4.951254 7.088474 3.082089 9 7 0 2.054194 7.542680 8.479310 10 7 0 -0.390806 9.413277 15.446660 11 6 0 4.555706 6.320165 1.180919 12 6 0 5.483457 7.914684 2.169781 13 6 0 4.939474 7.173615 4.534487 14 6 0 3.539702 6.927048 5.063226 15 6 0 2.419485 8.005472 4.927346 16 6 0 1.063561 7.509408 4.595194 17 6 0 0.117155 8.360253 4.155028 18 6 0 0.345709 9.791571 4.256759 19 6 0 1.633359 10.180055 4.202851 20 6 0 2.658864 9.344525 4.365268 21 6 0 3.075396 7.577870 6.296565 22 6 0 2.296036 6.917885 7.364737 23 6 0 1.008640 5.522740 8.872122 24 6 0 1.323608 6.765059 9.351139 25 6 0 0.953262 7.318333 10.667582 26 6 0 0.296834 6.535694 11.627037 27 6 0 -0.052079 7.069622 12.857142 28 6 0 0.257822 8.404612 13.144262 29 6 0 0.916651 9.196144 12.197338 30 6 0 1.259893 8.651493 10.968963 31 6 0 -0.101499 8.963286 14.419604 32 1 0 4.187669 5.672907 0.398124 33 1 0 6.011221 8.818517 2.437645 34 1 0 0.834422 6.458607 4.722424 35 1 0 -0.485677 10.427555 4.555654 36 1 0 3.702649 8.371847 6.689588 37 1 0 0.444446 4.734124 9.347967 38 1 0 0.058351 5.498393 11.419113 39 1 0 -0.559587 6.460493 13.596464 40 1 0 1.154383 10.228861 12.426523 41 1 0 1.769609 9.255082 10.227636 42 1 0 5.325973 8.148583 4.820302 43 1 0 5.584704 6.391701 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944134 5.281365 0.000000 4 O 2.826291 4.926279 4.195813 0.000000 5 H 3.701074 5.052053 4.280255 0.977940 0.000000 6 N 7.612964 7.009762 3.892745 4.855220 4.167973 7 N 5.593330 5.935876 3.868887 2.772926 1.977162 8 N 5.646177 6.167161 2.860251 2.972006 2.558035 9 N 2.567008 5.627155 5.366930 4.194003 5.144414 10 N 9.353211 11.721586 12.331490 11.738812 12.701508 11 C 6.848700 6.463049 4.317280 4.051948 3.210962 12 C 6.916544 6.804199 2.896336 4.281137 3.816739 13 C 4.688313 6.136482 2.741179 2.421636 2.518683 14 C 3.349095 4.910748 2.960924 1.379207 1.911670 15 C 3.677579 3.695096 2.419886 2.480536 2.911980 16 C 3.537477 2.338462 3.597722 2.802929 3.116071 17 C 4.643933 1.341820 3.985700 4.126967 4.327993 18 C 5.576403 2.406877 3.566710 5.044965 5.287300 19 C 5.777135 3.573086 2.345619 4.841385 5.065573 20 C 5.095775 4.064031 1.349322 3.786296 4.021760 21 C 2.868061 4.865417 3.264362 2.399387 3.203693 22 C 1.743723 5.002522 4.686035 2.898315 3.849624 23 C 1.714043 5.961957 7.069050 4.493982 5.398893 24 C 2.543265 6.132778 6.680403 4.928475 5.885575 25 C 3.989073 7.155877 7.742126 6.384724 7.345213 26 C 4.700820 8.031169 9.076323 7.346837 8.293324 27 C 6.077124 9.116343 10.127348 8.681960 9.635337 28 C 6.764190 9.414200 10.021194 9.154209 10.116625 29 C 6.302410 8.691281 8.839359 8.413471 9.367195 30 C 4.985997 7.545907 7.619325 7.027908 7.980541 31 C 8.197741 10.675933 11.285591 10.585177 11.547821 32 H 7.361107 6.708706 5.274286 4.631727 3.697840 33 H 7.418474 7.315549 2.690383 4.966927 4.657324 34 H 2.936906 2.588792 4.475314 2.435113 2.754838 35 H 6.191800 2.679668 4.498745 6.012907 6.305334 36 H 3.745140 5.611297 3.076970 3.328997 4.065004 37 H 2.444190 6.548941 8.099282 5.260868 6.108049 38 H 4.422159 8.040012 9.404677 7.197930 8.111689 39 H 6.774816 9.877959 11.140673 9.474504 10.414997 40 H 7.130229 9.172817 8.990640 9.035309 9.972286 41 H 4.923369 7.130765 6.698734 6.582954 7.508872 42 H 5.270650 6.515580 2.260388 3.356442 3.554379 43 H 4.715425 6.956778 3.797983 2.586358 2.717183 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182205 6.613908 6.142414 0.000000 10 N 15.680056 14.229100 13.668392 7.617160 0.000000 11 C 1.355253 1.320840 2.088349 7.811441 15.412550 12 C 1.322241 2.198672 1.340959 7.190855 14.595489 13 C 3.609402 2.432178 1.454939 4.901294 12.349231 14 C 4.488287 2.864765 2.437918 3.775627 11.377430 15 C 4.915910 3.692464 3.264309 3.600564 10.978872 16 C 5.555914 4.181594 4.192950 4.008593 11.112796 17 C 6.123560 5.110314 5.112449 4.808321 11.351997 18 C 6.363771 5.765549 5.467872 5.079997 11.220493 19 C 5.578565 5.239578 4.671446 5.041919 11.450260 20 C 4.687434 4.162819 3.462855 4.531844 11.493584 21 C 5.775350 4.322381 3.753826 2.410076 9.955276 22 C 7.085221 5.388965 5.041861 1.300434 8.874885 23 C 9.194641 7.251498 7.177758 2.308169 7.766549 24 C 9.301665 7.561665 7.250200 1.377874 6.863501 25 C 10.628412 8.974020 8.577673 2.459861 5.388404 26 C 11.808489 10.036383 9.746042 3.743064 4.831444 27 C 13.042415 11.337996 10.981137 4.881146 3.508997 28 C 13.212797 11.681963 11.180691 5.072638 2.595989 29 C 12.180116 10.794365 10.188624 4.225125 3.509229 30 C 10.852360 9.419884 8.847144 2.838794 4.832690 31 C 14.573942 13.090501 12.553266 6.477054 1.158031 32 H 2.151782 2.100872 3.128986 8.564656 16.168217 33 H 2.153087 3.226285 2.128823 7.333999 14.511174 34 H 5.897461 4.200939 4.476130 4.096004 11.191090 35 H 7.402291 6.849406 6.548364 5.492588 10.938546 36 H 6.015915 4.868410 4.027420 2.570608 9.722513 37 H 10.054415 8.028796 8.069419 3.351693 7.732152 38 H 11.851311 9.951083 9.796674 4.099383 5.634643 39 H 13.955145 12.179139 11.887633 5.847072 3.488646 40 H 12.498587 11.270205 10.563934 4.858572 3.489128 41 H 10.072776 8.790678 8.116397 2.463727 5.650720 42 H 3.931998 3.305297 2.070177 4.945704 12.132621 43 H 4.146393 2.796508 2.086430 5.127201 12.455684 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481677 2.537112 0.000000 14 C 4.058680 3.622933 1.516484 0.000000 15 C 4.630272 4.123146 2.682661 1.560880 0.000000 16 C 5.026594 5.057901 3.890905 2.586401 1.481531 17 C 5.719093 5.739072 4.980649 3.820043 2.454194 18 C 6.263827 5.854455 5.294668 4.365487 2.817869 19 C 5.707096 4.908008 4.480967 3.867356 2.423159 20 C 4.783811 3.852654 3.153200 2.665936 1.471834 21 C 5.472018 4.789839 2.596754 1.469787 1.577284 22 C 6.610823 6.175827 3.881170 2.616054 2.671883 23 C 8.507183 8.406353 6.082099 4.783936 4.869877 24 C 8.797550 8.378418 6.036683 4.829442 4.723295 25 C 10.196603 9.648364 7.316125 6.184786 5.964250 26 C 11.282989 10.873931 8.500902 7.331641 7.179956 27 C 12.574878 12.065488 9.705308 8.582910 8.358595 28 C 12.881704 12.164972 9.877320 8.846302 8.505869 29 C 11.953053 11.092780 8.887802 7.932512 7.518577 30 C 10.587884 9.788105 7.558170 6.561171 6.185720 31 C 14.280701 13.503684 11.239656 10.244335 9.867914 32 H 1.080352 3.137419 4.463948 4.874004 5.392698 33 H 3.152721 1.080370 2.872471 4.071823 4.445247 34 H 5.139006 5.499971 4.171093 2.766609 2.224233 35 H 7.326324 6.901991 6.326203 5.358624 3.800606 36 H 5.939911 4.879440 2.758615 2.181524 2.210483 37 H 9.280014 9.329200 7.023247 5.722633 5.843321 38 H 11.212587 10.991832 8.604057 7.386348 7.348703 39 H 13.428763 13.007773 10.623919 9.478290 9.295991 40 H 12.381862 11.370887 9.270689 8.414859 7.923484 41 H 9.910558 8.973203 6.840504 5.934989 5.484245 42 H 4.145061 2.665479 1.087030 2.177596 2.911977 43 H 3.901818 3.166325 1.093321 2.117277 3.552906 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416220 1.453017 0.000000 19 C 2.758797 2.369144 1.346056 0.000000 20 C 2.442440 2.733730 2.358455 1.332723 0.000000 21 C 2.635685 3.734902 4.063555 3.637922 2.650373 22 C 3.088570 4.138862 4.660620 4.591124 3.875182 23 C 4.716141 5.576486 6.321707 6.624421 6.135227 24 C 4.820860 5.567741 6.005729 6.185711 5.770222 25 C 6.076395 6.648160 6.898165 7.102446 6.836204 26 C 7.140225 7.693648 8.057552 8.377721 8.136462 27 C 8.348524 8.798929 9.029609 9.349452 9.199800 28 C 8.633491 8.990444 8.995504 9.219172 9.149818 29 C 7.788405 8.125063 7.983315 8.086630 8.024876 30 C 6.478259 6.915228 6.869440 6.946672 6.785735 31 C 9.999508 10.284599 10.206345 10.434189 10.433341 32 H 5.545105 6.156724 6.827380 6.427662 5.617496 33 H 5.554109 6.156251 6.029431 4.912781 3.902655 34 H 1.082993 2.110134 3.400637 3.841540 3.432881 35 H 3.304131 2.190352 1.088584 2.162415 3.331267 36 H 3.477797 4.390888 4.382159 3.706135 2.727279 37 H 5.538444 6.342125 7.176903 7.585770 7.140500 38 H 7.184740 7.807728 8.355433 8.744887 8.444650 39 H 9.206395 9.654418 9.957196 10.338478 10.192696 40 H 8.290560 8.543135 8.221327 8.237753 8.247990 41 H 5.938879 6.356720 6.161712 6.096899 5.930104 42 H 4.315944 5.255395 5.274468 4.259522 2.958175 43 H 4.670291 5.864440 6.283183 5.523943 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100858 4.723355 3.020315 2.507307 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306154 5.207696 4.267530 2.792415 29 C 6.488306 5.517898 4.955746 3.765187 2.422327 30 C 5.126404 4.131517 3.774780 2.485970 1.400774 31 C 8.831523 7.726771 6.621504 5.705477 4.230374 32 H 6.297432 7.325431 9.051929 9.463198 10.891767 33 H 5.004951 6.456875 8.791500 8.601558 9.775754 34 H 2.958486 3.054353 4.257487 4.664571 6.008174 35 H 4.881876 5.286460 6.702395 6.299529 7.006674 36 H 1.085500 2.132696 4.487600 3.914774 4.949086 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298196 4.843568 2.718603 2.735294 2.162832 39 H 8.231049 6.870096 5.065385 4.654242 3.406311 40 H 6.949419 6.155291 5.899372 4.635142 3.406684 41 H 4.468941 3.733069 4.043126 2.677196 2.147317 42 H 2.751392 4.143583 6.477010 6.201737 7.348509 43 H 3.087597 4.117345 6.093126 6.141650 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428143 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915179 13.234553 13.615063 12.741044 11.366023 33 H 11.059405 12.181468 12.161602 11.015846 9.766596 34 H 6.925939 8.205660 8.662953 7.960855 6.633930 35 H 8.109462 8.965402 8.854902 7.866272 6.879822 36 H 6.272914 7.337063 7.316469 6.227083 4.935414 37 H 2.908884 4.244455 5.283859 5.315216 4.317217 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730282 9.748846 8.657954 7.388637 43 H 8.523279 9.739193 9.983636 9.070149 7.753175 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451901 4.168915 0.000000 34 H 10.059059 5.528215 6.130958 0.000000 35 H 9.979439 7.856965 7.020302 4.186050 0.000000 36 H 8.635652 6.863092 4.858810 3.969502 5.130466 37 H 6.626112 9.746421 9.768511 4.951927 7.499771 38 H 4.586282 11.770468 11.275045 6.809547 8.467566 39 H 2.674205 14.048235 13.162638 8.982865 9.873161 40 H 2.674191 13.215140 11.196233 8.583142 8.042379 41 H 4.599868 10.737705 8.880643 6.245175 6.215497 42 H 11.057476 5.194263 2.568158 4.799961 6.248122 43 H 11.346119 4.809646 3.514655 4.755915 7.299890 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626164 2.241165 0.000000 39 H 8.338158 4.694482 2.459338 0.000000 40 H 6.546341 6.338269 4.959182 4.301983 0.000000 41 H 4.127291 4.792592 4.296595 4.958214 2.482308 42 H 2.485811 7.482485 8.849612 10.700957 8.921004 43 H 3.241981 6.968888 8.559592 10.612420 9.504777 41 42 43 41 H 0.000000 42 H 6.565921 0.000000 43 H 7.118391 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277760 0.0637782 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970369617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000068 0.000046 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2228 2135. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000000043 -0.000000947 2 9 0.000000086 0.000001344 -0.000000192 3 9 0.000000274 0.000001417 0.000001183 4 8 -0.000000027 0.000000953 -0.000001131 5 1 0.000000103 0.000001190 -0.000000929 6 7 0.000000288 0.000002612 0.000000227 7 7 0.000000333 0.000001888 -0.000000585 8 7 -0.000000131 0.000001971 -0.000000213 9 7 0.000000068 -0.000001050 -0.000000375 10 7 -0.000000445 -0.000003811 0.000000420 11 6 0.000000014 0.000001938 -0.000000253 12 6 0.000000799 0.000001939 0.000000940 13 6 0.000000126 0.000000866 0.000000076 14 6 0.000000337 0.000001186 -0.000000397 15 6 -0.000000102 0.000000189 0.000000280 16 6 0.000000129 0.000001232 -0.000000005 17 6 0.000000389 0.000001285 0.000000257 18 6 0.000000316 0.000000871 0.000001047 19 6 0.000000458 0.000001145 0.000000913 20 6 0.000000159 0.000001501 0.000000431 21 6 -0.000000240 0.000000315 0.000000300 22 6 0.000000141 0.000000061 -0.000000248 23 6 -0.000000160 -0.000000708 -0.000001015 24 6 -0.000000414 -0.000001080 -0.000000303 25 6 -0.000000270 -0.000001555 -0.000000107 26 6 -0.000000237 -0.000001885 -0.000000736 27 6 -0.000000322 -0.000002309 -0.000000316 28 6 -0.000000367 -0.000002956 -0.000000036 29 6 -0.000000359 -0.000002343 0.000000772 30 6 -0.000000300 -0.000002042 0.000000318 31 6 -0.000000533 -0.000002999 0.000000939 32 1 0.000000379 0.000002851 -0.000000867 33 1 0.000000249 0.000001997 0.000000748 34 1 0.000000120 0.000000992 -0.000000574 35 1 0.000000249 0.000001310 0.000001138 36 1 0.000000070 0.000000118 0.000000406 37 1 -0.000000302 -0.000001104 -0.000001304 38 1 -0.000000386 -0.000002029 -0.000001081 39 1 -0.000000487 -0.000002903 -0.000000677 40 1 -0.000000261 -0.000002407 0.000001106 41 1 -0.000000126 -0.000001414 0.000000682 42 1 0.000000155 0.000000794 0.000000464 43 1 0.000000236 0.000000672 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 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 0.000000573 RMS 0.000000117 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 122 DE= -7.09D-11 DEPred=-2.03D-10 R= 3.49D-01 Trust test= 3.49D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00143 0.00264 0.00296 0.00755 Eigenvalues --- 0.01151 0.01493 0.01576 0.01689 0.01783 Eigenvalues --- 0.01820 0.01892 0.01980 0.02021 0.02084 Eigenvalues --- 0.02110 0.02148 0.02159 0.02167 0.02186 Eigenvalues --- 0.02206 0.02217 0.02240 0.02269 0.02379 Eigenvalues --- 0.02467 0.02526 0.02540 0.02578 0.02776 Eigenvalues --- 0.03277 0.03324 0.04242 0.05150 0.05661 Eigenvalues --- 0.05830 0.05916 0.06573 0.06680 0.07444 Eigenvalues --- 0.07918 0.08149 0.09128 0.10287 0.12480 Eigenvalues --- 0.13017 0.14207 0.15706 0.15879 0.15974 Eigenvalues --- 0.16000 0.16005 0.16018 0.16074 0.16203 Eigenvalues --- 0.16492 0.17091 0.18122 0.19712 0.21066 Eigenvalues --- 0.21968 0.22236 0.22791 0.22856 0.23707 Eigenvalues --- 0.23932 0.24270 0.24594 0.24815 0.24894 Eigenvalues --- 0.25126 0.25896 0.26932 0.27876 0.28712 Eigenvalues --- 0.29468 0.30220 0.30876 0.31496 0.32657 Eigenvalues --- 0.33286 0.34146 0.34406 0.34648 0.35001 Eigenvalues --- 0.35046 0.35175 0.35262 0.35379 0.35428 Eigenvalues --- 0.35470 0.35590 0.35661 0.35763 0.35933 Eigenvalues --- 0.36156 0.36482 0.37332 0.40034 0.42180 Eigenvalues --- 0.42548 0.43613 0.44933 0.45827 0.46199 Eigenvalues --- 0.46567 0.47545 0.48046 0.48654 0.49337 Eigenvalues --- 0.50172 0.51740 0.51844 0.52081 0.53184 Eigenvalues --- 0.54477 0.55383 0.56862 0.58767 0.61209 Eigenvalues --- 0.64759 0.67870 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.22434480D-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: 0.54890 0.45110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00001 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00001 0.00002 0.00001 2.94965 R22 2.77750 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00001 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78137 R25 2.98063 0.00000 0.00000 -0.00001 -0.00001 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00001 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00001 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91217 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00001 1.92411 A16 1.88818 0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 0.00000 -0.00000 1.97948 A22 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A59 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 -0.00000 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-0.86417 D37 2.91915 0.00000 -0.00000 0.00003 0.00002 2.91917 D38 1.61508 0.00000 -0.00001 0.00003 0.00002 1.61511 D39 -0.03994 0.00000 0.00001 -0.00002 -0.00001 -0.03995 D40 -2.56014 0.00000 -0.00000 0.00002 0.00002 -2.56012 D41 2.45099 0.00000 0.00001 -0.00002 -0.00001 2.45098 D42 -0.06921 0.00000 -0.00000 0.00001 0.00001 -0.06920 D43 0.07405 0.00000 -0.00001 0.00003 0.00003 0.07408 D44 2.66943 0.00000 -0.00000 0.00001 0.00001 2.66943 D45 -2.39730 0.00000 -0.00000 0.00002 0.00002 -2.39729 D46 0.19807 0.00000 0.00001 -0.00001 -0.00000 0.19807 D47 -2.87020 0.00000 -0.00003 0.00008 0.00005 -2.87015 D48 0.28646 0.00000 -0.00002 0.00007 0.00004 0.28651 D49 -0.28118 0.00000 -0.00002 0.00004 0.00002 -0.28116 D50 2.87548 -0.00000 -0.00001 0.00003 0.00002 2.87550 D51 2.29925 -0.00000 -0.00003 0.00009 0.00005 2.29931 D52 -0.82726 -0.00000 -0.00003 0.00007 0.00005 -0.82722 D53 0.06236 -0.00000 0.00004 -0.00011 -0.00008 0.06229 D54 3.06666 -0.00000 0.00003 -0.00009 -0.00006 3.06660 D55 -2.48405 -0.00000 0.00002 -0.00007 -0.00005 -2.48410 D56 0.52025 -0.00000 0.00001 -0.00004 -0.00003 0.52022 D57 1.22968 -0.00000 0.00004 -0.00012 -0.00008 1.22960 D58 -2.04921 -0.00000 0.00003 -0.00009 -0.00006 -2.04927 D59 -0.20643 -0.00000 0.00001 -0.00003 -0.00001 -0.20645 D60 -2.55847 -0.00000 0.00001 -0.00003 -0.00002 -2.55849 D61 2.32195 -0.00000 -0.00000 0.00002 0.00002 2.32196 D62 -0.03009 -0.00000 -0.00000 0.00001 0.00001 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00001 -0.00001 3.13397 D64 -0.20998 -0.00000 0.00001 -0.00002 -0.00001 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00001 -0.00001 2.91643 D67 -2.83369 0.00000 0.00001 -0.00001 0.00000 -2.83369 D68 0.50814 0.00000 0.00001 -0.00002 -0.00000 0.50813 D69 0.50614 0.00000 0.00001 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00001 -0.00001 -0.00000 -2.43522 D71 -0.27039 -0.00000 -0.00001 -0.00000 -0.00001 -0.27040 D72 2.65592 0.00000 -0.00001 0.00001 -0.00000 2.65592 D73 2.74659 0.00000 -0.00001 0.00005 0.00004 2.74663 D74 -0.25214 0.00000 -0.00000 0.00002 0.00002 -0.25211 D75 -0.11291 0.00000 0.00003 -0.00006 -0.00004 -0.11294 D76 3.01545 -0.00000 0.00003 -0.00007 -0.00004 3.01541 D77 1.20664 -0.00000 0.00002 -0.00004 -0.00003 1.20661 D78 -1.94819 -0.00000 0.00002 -0.00005 -0.00003 -1.94822 D79 -2.73019 0.00000 0.00002 -0.00004 -0.00002 -2.73021 D80 0.39817 -0.00000 0.00002 -0.00004 -0.00002 0.39815 D81 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 0.00000 -0.00000 0.00002 0.00001 -3.13940 D83 -3.13233 -0.00000 0.00000 -0.00002 -0.00002 -3.13235 D84 0.00326 0.00000 -0.00000 -0.00001 -0.00001 0.00325 D85 -3.05900 0.00000 -0.00001 -0.00012 -0.00012 -3.05912 D86 0.08391 -0.00000 -0.00001 -0.00012 -0.00013 0.08378 D87 0.08885 -0.00000 -0.00001 -0.00013 -0.00014 0.08871 D88 -3.05142 -0.00000 -0.00001 -0.00014 -0.00014 -3.05156 D89 -3.13538 -0.00000 0.00000 -0.00001 -0.00001 -3.13539 D90 0.01193 -0.00000 0.00000 -0.00002 -0.00002 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00001 -0.00001 0.00489 D92 -3.13098 0.00000 -0.00000 -0.00002 -0.00002 -3.13099 D93 3.13649 0.00000 -0.00000 0.00001 0.00001 3.13650 D94 -0.00398 0.00000 -0.00000 0.00001 0.00001 -0.00397 D95 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 0.00001 0.00001 3.13348 D100 -0.00539 -0.00000 0.00000 0.00001 0.00001 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00001 0.00001 3.13783 D104 -0.00218 0.00000 -0.00000 0.00001 0.00001 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000545 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-4.363682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646319 5.301174 7.296632 2 9 0 -1.111845 7.921366 3.842622 3 9 0 3.888665 9.620266 3.883451 4 8 0 3.115070 5.624589 4.903706 5 1 0 3.257116 5.387653 3.965595 6 7 0 5.256381 7.457105 0.950247 7 7 0 4.349490 6.053207 2.457977 8 7 0 4.951249 7.088514 3.082118 9 7 0 2.054171 7.542698 8.479318 10 7 0 -0.390693 9.413242 15.446730 11 6 0 4.555726 6.320191 1.180949 12 6 0 5.483466 7.914718 2.169814 13 6 0 4.939464 7.173652 4.534516 14 6 0 3.539690 6.927069 5.063243 15 6 0 2.419451 8.005473 4.927336 16 6 0 1.063551 7.509366 4.595159 17 6 0 0.117142 8.360167 4.154913 18 6 0 0.345657 9.791493 4.256591 19 6 0 1.633299 10.180014 4.202720 20 6 0 2.658817 9.344516 4.365227 21 6 0 3.075355 7.577902 6.296564 22 6 0 2.296009 6.917910 7.364742 23 6 0 1.008628 5.522753 8.872132 24 6 0 1.323591 6.765073 9.351150 25 6 0 0.953260 7.318340 10.667600 26 6 0 0.296707 6.535741 11.627003 27 6 0 -0.052177 7.069659 12.857120 28 6 0 0.257876 8.404600 13.144305 29 6 0 0.916824 9.196094 12.197432 30 6 0 1.260036 8.651452 10.969044 31 6 0 -0.101412 8.963262 14.419661 32 1 0 4.187700 5.672930 0.398151 33 1 0 6.011220 8.818557 2.437679 34 1 0 0.834429 6.458566 4.722429 35 1 0 -0.485758 10.427471 4.555419 36 1 0 3.702590 8.371895 6.689581 37 1 0 0.444453 4.734125 9.347981 38 1 0 0.058096 5.498481 11.419025 39 1 0 -0.559781 6.460560 13.596401 40 1 0 1.154671 10.228773 12.426666 41 1 0 1.769845 9.255012 10.227757 42 1 0 5.325951 8.148623 4.820337 43 1 0 5.584700 6.391744 4.943957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944113 5.281385 0.000000 4 O 2.826292 4.926246 4.195808 0.000000 5 H 3.701074 5.051993 4.280259 0.977940 0.000000 6 N 7.612962 7.009684 3.892762 4.855220 4.167975 7 N 5.593323 5.935776 3.868882 2.772921 1.977158 8 N 5.646173 6.167099 2.860242 2.972004 2.558035 9 N 2.567006 5.627256 5.366904 4.194003 5.144414 10 N 9.353214 11.721821 12.331472 11.738809 12.701509 11 C 6.848695 6.462942 4.317289 4.051947 3.210961 12 C 6.916544 6.804150 2.896349 4.281140 3.816743 13 C 4.688311 6.136459 2.741165 2.421634 2.518682 14 C 3.349092 4.910735 2.960913 1.379206 1.911669 15 C 3.677571 3.695095 2.419885 2.480535 2.911977 16 C 3.537469 2.338462 3.597735 2.802912 3.116045 17 C 4.643944 1.341820 3.985716 4.126942 4.327945 18 C 5.576427 2.406877 3.566715 5.044948 5.287256 19 C 5.777157 3.573090 2.345619 4.841376 5.065543 20 C 5.095773 4.064033 1.349323 3.786289 4.021745 21 C 2.868060 4.865433 3.264329 2.399388 3.203692 22 C 1.743723 5.002572 4.686008 2.898317 3.849625 23 C 1.714043 5.962023 7.069029 4.493982 5.398893 24 C 2.543265 6.132882 6.680379 4.928475 5.885576 25 C 3.989074 7.156020 7.742102 6.384724 7.345214 26 C 4.700821 8.031224 9.076291 7.346842 8.293328 27 C 6.077125 9.116440 10.127318 8.681963 9.635340 28 C 6.764193 9.414402 10.021172 9.154207 10.116626 29 C 6.302412 8.691564 8.839346 8.413464 9.367194 30 C 4.985999 7.546174 7.619313 7.027901 7.980539 31 C 8.197743 10.676155 11.285571 10.585174 11.547822 32 H 7.361104 6.708578 5.274296 4.631727 3.697841 33 H 7.418475 7.315522 2.690396 4.966931 4.657330 34 H 2.936877 2.588789 4.475331 2.435098 2.754825 35 H 6.191843 2.679669 4.498744 6.012898 6.305296 36 H 3.745142 5.611323 3.076917 3.328997 4.065003 37 H 2.444188 6.549011 8.099263 5.260865 6.108047 38 H 4.422161 8.039965 9.404641 7.197943 8.111697 39 H 6.774816 9.878003 11.140638 9.474509 10.415001 40 H 7.130231 9.173169 8.990635 9.035298 9.972283 41 H 4.923372 7.131108 6.698734 6.582943 7.508869 42 H 5.270644 6.515580 2.260372 3.356440 3.554380 43 H 4.715428 6.956751 3.797969 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184912 1.350380 0.000000 9 N 8.182200 6.613896 6.142402 0.000000 10 N 15.680049 14.229085 13.668369 7.617160 0.000000 11 C 1.355254 1.320839 2.088350 7.811434 15.412545 12 C 1.322241 2.198673 1.340958 7.190849 14.595473 13 C 3.609400 2.432176 1.454939 4.901283 12.349200 14 C 4.488285 2.864754 2.437912 3.775624 11.377424 15 C 4.915904 3.692442 3.264298 3.600579 10.978906 16 C 5.555892 4.181547 4.192923 4.008633 11.112883 17 C 6.123494 5.110227 5.112394 4.808412 11.352181 18 C 6.363685 5.765455 5.467811 5.080111 11.220717 19 C 5.578489 5.239499 4.671392 5.042010 11.450426 20 C 4.687403 4.162774 3.462825 4.531876 11.493649 21 C 5.775342 4.322368 3.753817 2.410077 9.955275 22 C 7.085216 5.388955 5.041852 1.300433 8.874885 23 C 9.194639 7.251490 7.177752 2.308169 7.766554 24 C 9.301662 7.561656 7.250191 1.377875 6.863503 25 C 10.628408 8.974009 8.577661 2.459862 5.388405 26 C 11.808488 10.036380 9.746044 3.743068 4.831444 27 C 13.042413 11.337990 10.981133 4.881149 3.508996 28 C 13.212791 11.681950 11.180672 5.072637 2.595990 29 C 12.180107 10.794346 10.188592 4.225121 3.509230 30 C 10.852352 9.419865 8.847114 2.838789 4.832691 31 C 14.573935 13.090486 12.553244 6.477053 1.158031 32 H 2.151782 2.100874 3.128988 8.564651 16.168220 33 H 2.153088 3.226286 2.128824 7.333993 14.511153 34 H 5.897465 4.200917 4.476121 4.096015 11.191143 35 H 7.402196 6.849311 6.548304 5.492735 10.938846 36 H 6.015901 4.868394 4.027406 2.570605 9.722501 37 H 10.054412 8.028788 8.069410 3.351694 7.732164 38 H 11.851317 9.951089 9.796692 4.099393 5.634641 39 H 13.955144 12.179136 11.887637 5.847076 3.488645 40 H 12.498574 11.270180 10.563891 4.858565 3.489130 41 H 10.072766 8.790654 8.116354 2.463717 5.650720 42 H 3.932001 3.305296 2.070177 4.945688 12.132581 43 H 4.146385 2.796506 2.086430 5.127193 12.455642 11 12 13 14 15 11 C 0.000000 12 C 2.093101 0.000000 13 C 3.481675 2.537111 0.000000 14 C 4.058674 3.622934 1.516483 0.000000 15 C 4.630255 4.123149 2.682667 1.560886 0.000000 16 C 5.026555 5.057891 3.890897 2.586395 1.481529 17 C 5.719002 5.739031 4.980633 3.820035 2.454194 18 C 6.263720 5.854400 5.294657 4.365485 2.817869 19 C 5.707005 4.907958 4.480963 3.867361 2.423165 20 C 4.783767 3.852636 3.153198 2.665936 1.471835 21 C 5.472007 4.789835 2.596755 1.469787 1.577280 22 C 6.610816 6.175823 3.881164 2.616052 2.671887 23 C 8.507180 8.406351 6.082092 4.783933 4.869881 24 C 8.797545 8.378415 6.036674 4.829439 4.723307 25 C 10.196598 9.648358 7.316111 6.184782 5.964269 26 C 11.282985 10.873935 8.500911 7.331645 7.179951 27 C 12.574874 12.065487 9.705309 8.582911 8.358598 28 C 12.881699 12.164959 9.877295 8.846297 8.505897 29 C 11.953047 11.092758 8.887755 7.932500 7.518628 30 C 10.587878 9.788084 7.558124 6.561159 6.185772 31 C 14.280696 13.503669 11.239628 10.244329 9.867946 32 H 1.080353 3.137421 4.463948 4.873998 5.392678 33 H 3.152723 1.080371 2.872473 4.071827 4.445256 34 H 5.138996 5.499979 4.171087 2.766602 2.224231 35 H 7.326210 6.901933 6.326200 5.358631 3.800609 36 H 5.939896 4.879429 2.758613 2.181521 2.210480 37 H 9.280010 9.329196 7.023237 5.722628 5.843324 38 H 11.212587 10.991850 8.604094 7.386362 7.348677 39 H 13.428759 13.007779 10.623933 9.478295 9.295981 40 H 12.381855 11.370854 9.270623 8.414842 7.923552 41 H 9.910553 8.973173 6.840434 5.934971 5.484324 42 H 4.145064 2.665482 1.087029 2.177596 2.911990 43 H 3.901812 3.166318 1.093322 2.117278 3.552914 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416217 1.453015 0.000000 19 C 2.758801 2.369148 1.346058 0.000000 20 C 2.442442 2.733731 2.358452 1.332723 0.000000 21 C 2.635684 3.734920 4.063585 3.637952 2.650376 22 C 3.088586 4.138909 4.660682 4.591176 3.875196 23 C 4.716158 5.576542 6.321779 6.624478 6.135242 24 C 4.820896 5.567829 6.005839 6.185796 5.770250 25 C 6.076446 6.648277 6.898312 7.102557 6.836244 26 C 7.140226 7.693692 8.057623 8.377779 8.136472 27 C 8.348544 8.799005 9.029715 9.349534 9.199822 28 C 8.633566 8.990603 8.995701 9.219318 9.149873 29 C 7.788526 8.125293 7.983588 8.086832 8.024962 30 C 6.478378 6.915450 6.869702 6.946868 6.785819 31 C 9.999590 10.284773 10.206558 10.434347 10.433402 32 H 5.545058 6.156617 6.827255 6.427558 5.617447 33 H 5.554109 6.156230 6.029398 4.912751 3.902650 34 H 1.082993 2.110133 3.400633 3.841545 3.432884 35 H 3.304130 2.190351 1.088585 2.162414 3.331263 36 H 3.477800 4.390913 4.382202 3.706176 2.727284 37 H 5.538462 6.342182 7.176976 7.585827 7.140515 38 H 7.184689 7.807693 8.355424 8.744889 8.444633 39 H 9.206387 9.654451 9.957257 10.338529 10.192701 40 H 8.290716 8.543422 8.221668 8.238006 8.248101 41 H 5.939049 6.357013 6.162057 6.097159 5.930223 42 H 4.315948 5.255400 5.274482 4.259540 2.958190 43 H 4.670281 5.864424 6.283179 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889543 2.424054 0.000000 24 C 3.613843 2.216929 1.368218 0.000000 25 C 4.865862 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507307 1.401420 27 C 7.285647 5.975217 4.404357 3.778536 2.422136 28 C 7.450716 6.306154 5.207700 4.267531 2.792416 29 C 6.488300 5.517895 4.955753 3.765188 2.422328 30 C 5.126398 4.131514 3.774786 2.485970 1.400774 31 C 8.831522 7.726771 6.621509 5.705478 4.230374 32 H 6.297420 7.325425 9.051928 9.463196 10.891765 33 H 5.004950 6.456873 8.791498 8.601555 9.775746 34 H 2.958473 3.054346 4.257479 4.664578 6.008194 35 H 4.881921 5.286543 6.702496 6.299677 7.006869 36 H 1.085501 2.132695 4.487602 3.914775 4.949084 37 H 4.931516 3.482874 1.080120 2.213062 2.945921 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231056 6.870100 5.065383 4.654243 3.406311 40 H 6.949409 6.155286 5.899379 4.635143 3.406685 41 H 4.468930 3.733062 4.043134 2.677196 2.147318 42 H 2.751391 4.143574 6.476999 6.201723 7.348489 43 H 3.087609 4.117346 6.093122 6.141643 7.420843 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915174 13.234550 13.615064 12.741049 11.366028 33 H 11.059411 12.181468 12.161586 11.015815 9.766569 34 H 6.925911 8.205651 8.662994 7.960937 6.634011 35 H 8.109568 8.965552 8.855165 7.866631 6.880162 36 H 6.272929 7.337072 7.316460 6.227055 4.935385 37 H 2.908881 4.244458 5.283870 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615416 9.730278 9.748813 8.657894 7.388579 43 H 8.523304 9.739204 9.983604 9.070080 7.753108 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451881 4.168917 0.000000 34 H 10.059107 5.528202 6.130971 0.000000 35 H 9.979724 7.856828 7.020267 4.186047 0.000000 36 H 8.635641 6.863077 4.858801 3.969492 5.130526 37 H 6.626124 9.746420 9.768508 4.951920 7.499875 38 H 4.586281 11.770460 11.275069 6.809469 8.467574 39 H 2.674206 14.048229 13.162647 8.982829 9.873257 40 H 2.674191 13.215148 11.196188 8.583256 8.042823 41 H 4.599868 10.737713 8.880601 6.245299 6.215933 42 H 11.057438 5.194265 2.568163 4.799963 6.248143 43 H 11.346081 4.809641 3.514651 4.755903 7.299898 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626198 2.241147 0.000000 39 H 8.338175 4.694480 2.459336 0.000000 40 H 6.546299 6.338286 4.959182 4.301983 0.000000 41 H 4.127238 4.792608 4.296596 4.958213 2.482307 42 H 2.485805 7.482471 8.849647 10.700967 8.920922 43 H 3.241996 6.968878 8.559660 10.612453 9.504677 41 42 43 41 H 0.000000 42 H 6.565835 0.000000 43 H 7.118285 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277741 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3958341535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000082 -0.000062 0.000038 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1170 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2532 895. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000334 -0.000000409 -0.000001150 2 9 0.000000183 0.000001441 0.000000085 3 9 -0.000000102 0.000001026 0.000000832 4 8 0.000000185 0.000000321 -0.000000366 5 1 0.000000154 0.000001303 -0.000001019 6 7 0.000000498 0.000002455 -0.000000219 7 7 0.000000286 0.000001831 -0.000000301 8 7 0.000000783 0.000000946 -0.000000019 9 7 -0.000000726 -0.000000301 0.000000513 10 7 -0.000000480 -0.000003582 0.000000714 11 6 0.000000715 0.000003368 -0.000000400 12 6 -0.000000402 0.000001885 -0.000000029 13 6 -0.000000156 0.000000954 -0.000000199 14 6 -0.000000018 0.000001746 -0.000000106 15 6 0.000000000 0.000000835 -0.000000718 16 6 -0.000000089 0.000000966 -0.000000282 17 6 0.000000343 0.000001503 0.000000259 18 6 -0.000000027 0.000001149 0.000000353 19 6 -0.000000090 0.000001855 0.000001223 20 6 0.000001032 0.000000785 0.000001863 21 6 0.000000704 -0.000000101 0.000000909 22 6 -0.000000356 -0.000000643 -0.000000460 23 6 -0.000000077 -0.000000760 -0.000001129 24 6 0.000000360 -0.000000860 -0.000000509 25 6 -0.000000131 -0.000001502 -0.000000282 26 6 -0.000000348 -0.000002002 -0.000000622 27 6 -0.000000473 -0.000002703 -0.000000431 28 6 -0.000000293 -0.000002484 0.000000352 29 6 -0.000000339 -0.000002313 0.000000686 30 6 -0.000000232 -0.000002022 0.000000219 31 6 -0.000000575 -0.000003423 0.000000473 32 1 0.000000374 0.000002792 -0.000000623 33 1 0.000000447 0.000001744 0.000000757 34 1 0.000000131 0.000001028 -0.000000680 35 1 0.000000316 0.000000981 0.000001160 36 1 0.000000019 0.000000110 0.000000326 37 1 -0.000000182 -0.000000893 -0.000001434 38 1 -0.000000332 -0.000001891 -0.000001070 39 1 -0.000000455 -0.000002823 -0.000000629 40 1 -0.000000308 -0.000002418 0.000001131 41 1 -0.000000182 -0.000001496 0.000000665 42 1 0.000000185 0.000000870 0.000000447 43 1 -0.000000010 0.000000731 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000173 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 61 92 123 DE= 4.64D-11 DEPred=-4.36D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 3.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00158 0.00278 0.00362 0.00775 Eigenvalues --- 0.01183 0.01490 0.01577 0.01691 0.01782 Eigenvalues --- 0.01820 0.01893 0.02004 0.02017 0.02083 Eigenvalues --- 0.02111 0.02145 0.02149 0.02164 0.02187 Eigenvalues --- 0.02206 0.02218 0.02244 0.02270 0.02384 Eigenvalues --- 0.02473 0.02526 0.02552 0.02576 0.02821 Eigenvalues --- 0.03280 0.03535 0.04195 0.05120 0.05716 Eigenvalues --- 0.05820 0.05936 0.06572 0.06678 0.07452 Eigenvalues --- 0.07922 0.08069 0.09127 0.10286 0.12495 Eigenvalues --- 0.13079 0.13968 0.15709 0.15902 0.15981 Eigenvalues --- 0.16002 0.16006 0.16014 0.16073 0.16207 Eigenvalues --- 0.16497 0.17099 0.18134 0.19470 0.21099 Eigenvalues --- 0.21972 0.22275 0.22796 0.22891 0.23707 Eigenvalues --- 0.23949 0.24258 0.24669 0.24850 0.24896 Eigenvalues --- 0.25137 0.25887 0.27031 0.27887 0.28672 Eigenvalues --- 0.29439 0.30218 0.30952 0.31824 0.32609 Eigenvalues --- 0.33281 0.34184 0.34418 0.34808 0.35001 Eigenvalues --- 0.35048 0.35164 0.35270 0.35384 0.35428 Eigenvalues --- 0.35470 0.35593 0.35667 0.35763 0.35933 Eigenvalues --- 0.36172 0.36521 0.37626 0.40095 0.42211 Eigenvalues --- 0.42555 0.43897 0.45722 0.45838 0.46287 Eigenvalues --- 0.46590 0.47541 0.48023 0.48722 0.49602 Eigenvalues --- 0.50145 0.51746 0.51980 0.52228 0.53320 Eigenvalues --- 0.54564 0.55459 0.56855 0.58974 0.61603 Eigenvalues --- 0.64864 0.67915 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.69968983D-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: 0.36722 0.63278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94965 0.00000 -0.00001 -0.00000 -0.00001 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00001 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 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0.00000 0.00004 -0.00000 0.00003 3.06664 D55 -2.48410 0.00000 0.00003 -0.00001 0.00002 -2.48407 D56 0.52022 -0.00000 0.00002 -0.00000 0.00001 0.52024 D57 1.22960 0.00000 0.00005 -0.00001 0.00004 1.22964 D58 -2.04927 -0.00000 0.00004 -0.00001 0.00003 -2.04924 D59 -0.20645 -0.00000 0.00001 -0.00000 0.00001 -0.20644 D60 -2.55849 0.00000 0.00001 -0.00000 0.00001 -2.55848 D61 2.32196 -0.00000 -0.00001 -0.00000 -0.00001 2.32195 D62 -0.03008 -0.00000 -0.00001 -0.00000 -0.00001 -0.03009 D63 3.13397 0.00000 0.00001 -0.00000 0.00001 3.13398 D64 -0.20999 0.00000 0.00001 -0.00000 0.00001 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83369 D68 0.50813 0.00000 0.00000 -0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 0.00000 0.00001 -0.00000 0.00001 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 0.00000 2.65592 D73 2.74663 -0.00000 -0.00003 0.00001 -0.00002 2.74661 D74 -0.25211 0.00000 -0.00001 0.00000 -0.00001 -0.25212 D75 -0.11294 0.00000 0.00002 -0.00000 0.00002 -0.11292 D76 3.01541 0.00000 0.00002 -0.00000 0.00002 3.01543 D77 1.20661 0.00000 0.00002 -0.00000 0.00001 1.20663 D78 -1.94822 0.00000 0.00002 -0.00000 0.00001 -1.94821 D79 -2.73021 -0.00000 0.00001 -0.00001 0.00001 -2.73020 D80 0.39815 -0.00000 0.00001 -0.00001 0.00001 0.39815 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00001 0.00000 -0.00001 -3.13940 D83 -3.13235 0.00000 0.00001 0.00000 0.00001 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05912 -0.00000 0.00008 0.00000 0.00008 -3.05904 D86 0.08378 -0.00000 0.00008 0.00000 0.00008 0.08387 D87 0.08871 0.00000 0.00009 0.00000 0.00009 0.08880 D88 -3.05156 0.00000 0.00009 0.00000 0.00009 -3.05147 D89 -3.13539 0.00000 0.00001 -0.00000 0.00001 -3.13539 D90 0.01191 0.00000 0.00001 -0.00000 0.00001 0.01192 D91 0.00489 -0.00000 0.00001 -0.00000 0.00001 0.00490 D92 -3.13099 -0.00000 0.00001 0.00000 0.00001 -3.13098 D93 3.13650 -0.00000 -0.00001 0.00000 -0.00001 3.13650 D94 -0.00397 -0.00000 -0.00001 0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 -0.00001 -0.00000 -0.00001 3.13347 D100 -0.00538 0.00000 -0.00000 -0.00000 -0.00001 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.955360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646321 5.301164 7.296627 2 9 0 -1.111847 7.921444 3.842693 3 9 0 3.888684 9.620257 3.883442 4 8 0 3.115063 5.624580 4.903694 5 1 0 3.257105 5.387646 3.965583 6 7 0 5.256360 7.457094 0.950230 7 7 0 4.349492 6.053183 2.457963 8 7 0 4.951252 7.088489 3.082103 9 7 0 2.054182 7.542688 8.479313 10 7 0 -0.390751 9.413262 15.446694 11 6 0 4.555714 6.320176 1.180933 12 6 0 5.483453 7.914702 2.169797 13 6 0 4.939471 7.173627 4.534501 14 6 0 3.539697 6.927056 5.063235 15 6 0 2.419471 8.005472 4.927340 16 6 0 1.063559 7.509390 4.595172 17 6 0 0.117154 8.360217 4.154970 18 6 0 0.345692 9.791538 4.256681 19 6 0 1.633338 10.180040 4.202795 20 6 0 2.658847 9.344522 4.365255 21 6 0 3.075377 7.577883 6.296566 22 6 0 2.296021 6.917895 7.364739 23 6 0 1.008627 5.522748 8.872125 24 6 0 1.323597 6.765066 9.351143 25 6 0 0.953260 7.318336 10.667590 26 6 0 0.296787 6.535712 11.627027 27 6 0 -0.052111 7.069635 12.857138 28 6 0 0.257848 8.404606 13.144282 29 6 0 0.916719 9.196124 12.197377 30 6 0 1.259946 8.651478 10.968995 31 6 0 -0.101457 8.963275 14.419632 32 1 0 4.187685 5.672916 0.398137 33 1 0 6.011207 8.818541 2.437662 34 1 0 0.834426 6.458589 4.722416 35 1 0 -0.485708 10.427519 4.555545 36 1 0 3.702621 8.371868 6.689585 37 1 0 0.444439 4.734128 9.347971 38 1 0 0.058256 5.498426 11.419082 39 1 0 -0.559653 6.460516 13.596445 40 1 0 1.154495 10.228827 12.426580 41 1 0 1.769695 9.255057 10.227683 42 1 0 5.325968 8.148594 4.820321 43 1 0 5.584700 6.391712 4.943940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944122 5.281376 0.000000 4 O 2.826293 4.926263 4.195812 0.000000 5 H 3.701076 5.052027 4.280261 0.977940 0.000000 6 N 7.612961 7.009709 3.892755 4.855218 4.167972 7 N 5.593330 5.935832 3.868896 2.772926 1.977162 8 N 5.646177 6.167129 2.860252 2.972005 2.558034 9 N 2.567007 5.627206 5.366910 4.194003 5.144414 10 N 9.353213 11.721704 12.331472 11.738811 12.701510 11 C 6.848698 6.462992 4.317293 4.051947 3.210961 12 C 6.916542 6.804161 2.896339 4.281136 3.816738 13 C 4.688314 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677575 3.695095 2.419885 2.480534 2.911979 16 C 3.537475 2.338462 3.597729 2.802920 3.116059 17 C 4.643939 1.341820 3.985708 4.126955 4.327972 18 C 5.576412 2.406877 3.566713 5.044956 5.287281 19 C 5.777144 3.573089 2.345619 4.841382 5.065563 20 C 5.095772 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743722 5.002547 4.686018 2.898316 3.849624 23 C 1.714043 5.961991 7.069035 4.493983 5.398894 24 C 2.543265 6.132832 6.680385 4.928475 5.885576 25 C 3.989074 7.155951 7.742107 6.384724 7.345214 26 C 4.700820 8.031212 9.076302 7.346839 8.293326 27 C 6.077124 9.116405 10.127327 8.681961 9.635339 28 C 6.764191 9.414302 10.021175 9.154208 10.116626 29 C 6.302411 8.691411 8.839343 8.413468 9.367195 30 C 4.985998 7.546028 7.619309 7.027905 7.980541 31 C 8.197742 10.676045 11.285573 10.585176 11.547823 32 H 7.361107 6.708642 5.274301 4.631727 3.697841 33 H 7.418471 7.315517 2.690377 4.966926 4.657324 34 H 2.936897 2.588790 4.475323 2.435105 2.754830 35 H 6.191816 2.679668 4.498744 6.012901 6.305318 36 H 3.745142 5.611308 3.076936 3.328997 4.065004 37 H 2.444189 6.548977 8.099269 5.260868 6.108050 38 H 4.422160 8.040014 9.404655 7.197935 8.111693 39 H 6.774816 9.878001 11.140651 9.474505 10.414999 40 H 7.130229 9.172973 8.990626 9.035305 9.972286 41 H 4.923370 7.130912 6.698722 6.582950 7.508871 42 H 5.270650 6.515582 2.260380 3.356441 3.554379 43 H 4.715429 6.956764 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680048 14.229096 13.668382 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901290 12.349217 14 C 4.488282 2.864763 2.437915 3.775626 11.377428 15 C 4.915899 3.692457 3.264302 3.600572 10.978890 16 C 5.555891 4.181574 4.192934 4.008615 11.112842 17 C 6.123515 5.110277 5.112420 4.808366 11.352088 18 C 6.363718 5.765510 5.467842 5.080049 11.220598 19 C 5.578521 5.239550 4.671422 5.041959 11.450334 20 C 4.687414 4.162806 3.462843 4.531855 11.493610 21 C 5.775343 4.322378 3.753822 2.410076 9.955275 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251497 7.177756 2.308169 7.766551 24 C 9.301660 7.561664 7.250196 1.377874 6.863502 25 C 10.628406 8.974017 8.577667 2.459861 5.388405 26 C 11.808484 10.036383 9.746041 3.743065 4.831445 27 C 13.042409 11.337995 10.981134 4.881147 3.508998 28 C 13.212790 11.681960 11.180682 5.072638 2.595990 29 C 12.180108 10.794360 10.188611 4.225124 3.509229 30 C 10.852352 9.419878 8.847132 2.838792 4.832691 31 C 14.573935 13.090497 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511156 34 H 5.897449 4.200928 4.476121 4.096016 11.191125 35 H 7.402234 6.849367 6.548335 5.492654 10.938686 36 H 6.015905 4.868406 4.027414 2.570606 9.722507 37 H 10.054411 8.028796 8.069416 3.351693 7.732157 38 H 11.851309 9.951087 9.796679 4.099386 5.634643 39 H 13.955140 12.179139 11.887633 5.847073 3.488646 40 H 12.498576 11.270197 10.563916 4.858569 3.489129 41 H 10.072767 8.790671 8.116380 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132603 43 H 4.146392 2.796502 2.086430 5.127199 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682664 1.560882 0.000000 16 C 5.026570 5.057884 3.890901 2.586398 1.481530 17 C 5.719046 5.739038 4.980641 3.820039 2.454193 18 C 6.263775 5.854416 5.294663 4.365485 2.817868 19 C 5.707055 4.907975 4.480966 3.867358 2.423163 20 C 4.783793 3.852637 3.153200 2.665935 1.471835 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507182 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378412 6.036680 4.829441 4.723302 25 C 10.196600 9.648357 7.316119 6.184784 5.964260 26 C 11.282986 10.873928 8.500904 7.331643 7.179957 27 C 12.574875 12.065482 9.705307 8.582910 8.358600 28 C 12.881701 12.164961 9.877309 8.846300 8.505884 29 C 11.953049 11.092766 8.887783 7.932507 7.518600 30 C 10.587880 9.788092 7.558152 6.561166 6.185743 31 C 14.280699 13.503673 11.239644 10.244333 9.867931 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138993 5.499962 4.171089 2.766606 2.224232 35 H 7.326269 6.901951 6.326201 5.358626 3.800607 36 H 5.939904 4.879431 2.758617 2.181523 2.210481 37 H 9.280013 9.329196 7.023244 5.722632 5.843323 38 H 11.212586 10.991834 8.604069 7.386353 7.348696 39 H 13.428761 13.007770 10.623922 9.478292 9.295991 40 H 12.381858 11.370868 9.270663 8.414852 7.923514 41 H 9.910555 8.973186 6.840478 5.934982 5.484278 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901813 3.166325 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637936 2.650373 22 C 3.088580 4.138885 4.660647 4.591146 3.875186 23 C 4.716152 5.576514 6.321738 6.624445 6.135231 24 C 4.820882 5.567785 6.005779 6.185748 5.770232 25 C 6.076424 6.648219 6.898233 7.102495 6.836219 26 C 7.140236 7.693681 8.057592 8.377751 8.136466 27 C 8.348543 8.798976 9.029666 9.349492 9.199809 28 C 8.633532 8.990523 8.995597 9.219238 9.149840 29 C 7.788462 8.125168 7.983435 8.086716 8.024909 30 C 6.478314 6.915327 6.869553 6.946754 6.785767 31 C 9.999552 10.284685 10.206446 10.434260 10.433366 32 H 5.545079 6.156672 6.827322 6.427618 5.617478 33 H 5.554093 6.156222 6.029396 4.912749 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538455 6.342153 7.176934 7.585794 7.140504 38 H 7.184731 7.807730 8.355443 8.744895 8.444644 39 H 9.206404 9.654449 9.957236 10.338507 10.192699 40 H 8.290631 8.543261 8.221474 8.237858 8.248032 41 H 5.938952 6.356845 6.161855 6.097004 5.930148 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297427 7.325429 9.051929 9.463198 10.891767 33 H 5.004945 6.456868 8.791494 8.601550 9.775743 34 H 2.958484 3.054356 4.257490 4.664582 6.008192 35 H 4.881896 5.286496 6.702438 6.299596 7.006764 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843571 2.718601 2.735295 2.162833 39 H 8.231050 6.870097 5.065384 4.654242 3.406311 40 H 6.949415 6.155289 5.899374 4.635142 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477006 6.201732 7.348501 43 H 3.087605 4.117347 6.093126 6.141648 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234553 13.615064 12.741047 11.366025 33 H 11.059400 12.181460 12.161587 11.015825 9.766578 34 H 6.925940 8.205670 8.662982 7.960898 6.633971 35 H 8.109520 8.965480 8.855024 7.866430 6.879969 36 H 6.272918 7.337065 7.316464 6.227071 4.935402 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730278 9.748832 8.657930 7.388615 43 H 8.523287 9.739195 9.983623 9.070123 7.753150 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059091 5.528202 6.130949 0.000000 35 H 9.979572 7.856901 7.020266 4.186049 0.000000 36 H 8.635647 6.863086 4.858800 3.969500 5.130490 37 H 6.626117 9.746422 9.768506 4.951930 7.499814 38 H 4.586282 11.770466 11.275048 6.809529 8.467585 39 H 2.674206 14.048234 13.162634 8.982864 9.873219 40 H 2.674191 13.215143 11.196206 8.583197 8.042569 41 H 4.599868 10.737708 8.880619 6.245231 6.215678 42 H 11.057460 5.194264 2.568160 4.799964 6.248134 43 H 11.346104 4.809641 3.514660 4.755907 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241158 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546323 6.338275 4.959182 4.301983 0.000000 41 H 4.127270 4.792597 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849623 10.700958 8.920972 43 H 3.241993 6.968886 8.559615 10.612430 9.504740 41 42 43 41 H 0.000000 42 H 6.565889 0.000000 43 H 7.118353 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965561865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000057 0.000044 -0.000027 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1748 1292. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000000191 -0.000001073 2 9 0.000000267 0.000001491 -0.000000046 3 9 0.000000243 0.000001275 0.000000966 4 8 0.000000104 0.000000835 -0.000000768 5 1 0.000000122 0.000001278 -0.000000929 6 7 0.000000404 0.000002536 0.000000180 7 7 0.000000228 0.000001903 -0.000000545 8 7 0.000000244 0.000001592 0.000000027 9 7 -0.000000128 -0.000000653 0.000000055 10 7 -0.000000482 -0.000003702 0.000000659 11 6 0.000000354 0.000002500 -0.000000438 12 6 0.000000293 0.000002006 0.000000262 13 6 0.000000184 0.000000972 -0.000000032 14 6 0.000000044 0.000000733 -0.000000134 15 6 0.000000167 0.000000953 0.000000134 16 6 0.000000176 0.000001025 -0.000000080 17 6 0.000000080 0.000001311 0.000000199 18 6 0.000000252 0.000001242 0.000000864 19 6 0.000000212 0.000001271 0.000001093 20 6 0.000000257 0.000001031 0.000000906 21 6 0.000000116 0.000000224 0.000000034 22 6 -0.000000085 -0.000000219 -0.000000304 23 6 -0.000000189 -0.000000857 -0.000000976 24 6 -0.000000156 -0.000001022 -0.000000444 25 6 -0.000000259 -0.000001654 -0.000000215 26 6 -0.000000348 -0.000002038 -0.000000594 27 6 -0.000000432 -0.000002657 -0.000000417 28 6 -0.000000376 -0.000002669 0.000000261 29 6 -0.000000246 -0.000002279 0.000000558 30 6 -0.000000212 -0.000001752 0.000000422 31 6 -0.000000480 -0.000003244 0.000000485 32 1 0.000000367 0.000002809 -0.000000701 33 1 0.000000335 0.000001848 0.000000802 34 1 0.000000106 0.000001000 -0.000000574 35 1 0.000000239 0.000001096 0.000001031 36 1 0.000000028 0.000000051 0.000000451 37 1 -0.000000241 -0.000001015 -0.000001387 38 1 -0.000000375 -0.000001899 -0.000001062 39 1 -0.000000491 -0.000002863 -0.000000665 40 1 -0.000000264 -0.000002410 0.000001124 41 1 -0.000000158 -0.000001465 0.000000721 42 1 0.000000146 0.000000830 0.000000458 43 1 0.000000074 0.000000776 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000028 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 124 DE= -4.27D-11 DEPred=-5.96D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00156 0.00272 0.00380 0.00810 Eigenvalues --- 0.01207 0.01505 0.01577 0.01703 0.01791 Eigenvalues --- 0.01820 0.01895 0.02007 0.02030 0.02086 Eigenvalues --- 0.02112 0.02149 0.02162 0.02183 0.02188 Eigenvalues --- 0.02206 0.02218 0.02245 0.02271 0.02405 Eigenvalues --- 0.02480 0.02525 0.02561 0.02577 0.02818 Eigenvalues --- 0.03284 0.03573 0.04259 0.05202 0.05742 Eigenvalues --- 0.05831 0.05950 0.06571 0.06679 0.07454 Eigenvalues --- 0.07955 0.08233 0.09147 0.10325 0.12514 Eigenvalues --- 0.13025 0.14446 0.15770 0.15913 0.15991 Eigenvalues --- 0.16004 0.16010 0.16022 0.16073 0.16243 Eigenvalues --- 0.16512 0.17155 0.18151 0.19950 0.21101 Eigenvalues --- 0.21974 0.22324 0.22801 0.22863 0.23723 Eigenvalues --- 0.23951 0.24288 0.24730 0.24898 0.24926 Eigenvalues --- 0.25144 0.25902 0.27054 0.27893 0.28823 Eigenvalues --- 0.29562 0.30251 0.30980 0.31897 0.32786 Eigenvalues --- 0.33286 0.34181 0.34418 0.34813 0.35001 Eigenvalues --- 0.35061 0.35237 0.35292 0.35394 0.35429 Eigenvalues --- 0.35475 0.35597 0.35668 0.35775 0.35939 Eigenvalues --- 0.36179 0.36523 0.37717 0.40167 0.42224 Eigenvalues --- 0.42556 0.43919 0.45825 0.45898 0.46333 Eigenvalues --- 0.46651 0.47590 0.48110 0.49001 0.49710 Eigenvalues --- 0.50164 0.51773 0.52043 0.52241 0.53734 Eigenvalues --- 0.54921 0.55508 0.56918 0.59094 0.61885 Eigenvalues --- 0.65022 0.68201 1.29935 Eigenvalue 1 is 6.88D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50241 0.49922 0.47802 0.47483 0.06301 D92 D90 D24 D25 D4 1 0.06197 0.05880 -0.05521 -0.05415 -0.05046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.75108520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39367 0.60633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 -0.00000 0.00000 1.97948 A22 2.00582 -0.00000 -0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 -0.00000 0.00000 2.00201 A24 2.11737 0.00000 -0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 -0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 0.00000 -0.00000 0.00001 0.00000 2.03198 A27 2.14730 0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00001 -0.00000 0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 -0.00000 0.00000 0.00000 2.09758 A34 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 0.00000 -0.00000 0.00000 -0.00000 2.08171 A37 2.01747 0.00000 0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 0.00000 -0.00000 0.00000 0.00000 2.18092 A40 2.15348 -0.00000 -0.00000 0.00000 0.00000 2.15348 A41 2.06067 -0.00000 -0.00000 0.00000 0.00000 2.06067 A42 2.12905 -0.00000 -0.00000 0.00000 -0.00000 2.12905 A43 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A44 2.18385 0.00000 -0.00000 0.00000 -0.00000 2.18385 A45 2.03215 -0.00000 -0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 0.00000 0.00000 -0.00000 0.00000 1.93511 A48 1.94947 0.00000 -0.00000 0.00000 -0.00000 1.94947 A49 1.99286 0.00000 -0.00000 0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 -0.00000 0.00000 2.09787 A52 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 -0.00000 0.00000 -0.00000 0.00000 2.25099 A55 1.99651 0.00000 -0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 -0.00000 0.00000 -0.00000 2.07840 A57 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 -0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 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D19 0.00008 0.00000 -0.00001 0.00001 -0.00000 0.00008 D20 -0.82771 -0.00000 0.00001 -0.00000 0.00000 -0.82771 D21 -2.98098 -0.00000 0.00001 -0.00000 0.00000 -2.98097 D22 1.22524 0.00000 0.00001 -0.00000 0.00000 1.22524 D23 2.30578 -0.00000 0.00002 -0.00001 0.00000 2.30579 D24 0.15252 0.00000 0.00002 -0.00001 0.00000 0.15253 D25 -1.92445 0.00000 0.00002 -0.00001 0.00000 -1.92444 D26 -0.00555 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D27 -3.13535 -0.00000 -0.00000 0.00000 -0.00000 -3.13535 D28 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00174 D29 -3.13782 -0.00000 -0.00000 0.00000 -0.00000 -3.13782 D30 1.20775 0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -1.29209 0.00000 0.00000 -0.00001 -0.00000 -1.29209 D32 -2.59617 -0.00000 0.00001 -0.00001 -0.00000 -2.59617 D33 -2.96645 0.00000 0.00000 -0.00000 -0.00000 -2.96645 D34 0.81689 0.00000 0.00000 -0.00001 -0.00000 0.81689 D35 -0.48718 -0.00000 0.00001 -0.00001 -0.00000 -0.48719 D36 -0.86417 -0.00000 0.00000 -0.00000 -0.00000 -0.86418 D37 2.91917 -0.00000 0.00000 -0.00001 -0.00000 2.91917 D38 1.61509 -0.00000 0.00001 -0.00001 -0.00000 1.61509 D39 -0.03995 0.00000 -0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 0.00000 0.00001 -0.00001 0.00000 -2.56014 D41 2.45098 0.00000 -0.00000 0.00001 0.00000 2.45098 D42 -0.06921 0.00000 0.00001 -0.00001 0.00000 -0.06921 D43 0.07406 -0.00000 0.00001 -0.00001 -0.00000 0.07406 D44 2.66943 -0.00000 -0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 -0.00001 -0.00000 -2.39730 D46 0.19807 -0.00000 -0.00000 0.00000 -0.00000 0.19807 D47 -2.87018 0.00000 0.00002 -0.00002 -0.00000 -2.87019 D48 0.28648 -0.00000 0.00002 -0.00002 -0.00000 0.28648 D49 -0.28117 0.00000 0.00001 -0.00001 -0.00000 -0.28117 D50 2.87549 0.00000 0.00000 -0.00001 -0.00000 2.87549 D51 2.29927 0.00000 0.00002 -0.00002 -0.00000 2.29927 D52 -0.82725 0.00000 0.00002 -0.00002 -0.00000 -0.82725 D53 0.06233 0.00000 -0.00003 0.00003 0.00001 0.06234 D54 3.06664 -0.00000 -0.00002 0.00002 0.00000 3.06664 D55 -2.48407 0.00000 -0.00001 0.00002 0.00001 -2.48407 D56 0.52024 -0.00000 -0.00001 0.00001 0.00000 0.52024 D57 1.22964 0.00000 -0.00002 0.00003 0.00001 1.22965 D58 -2.04924 -0.00000 -0.00002 0.00002 0.00001 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00001 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00001 0.00001 0.00000 -2.55847 D61 2.32195 -0.00000 0.00001 -0.00001 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00001 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00001 0.00000 -0.20999 D65 -0.02280 -0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 0.00000 -2.83369 D68 0.50814 -0.00000 -0.00000 0.00000 -0.00000 0.50814 D69 0.50614 -0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 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0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13098 -0.00000 -0.00001 -0.00000 -0.00001 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00001 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.875791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646341 5.301159 7.296632 2 9 0 -1.111855 7.921419 3.842711 3 9 0 3.888664 9.620260 3.883427 4 8 0 3.115077 5.624581 4.903696 5 1 0 3.257118 5.387646 3.965585 6 7 0 5.256359 7.457098 0.950226 7 7 0 4.349498 6.053186 2.457963 8 7 0 4.951252 7.088499 3.082100 9 7 0 2.054184 7.542689 8.479312 10 7 0 -0.390752 9.413268 15.446689 11 6 0 4.555719 6.320176 1.180933 12 6 0 5.483449 7.914711 2.169791 13 6 0 4.939472 7.173641 4.534498 14 6 0 3.539701 6.927061 5.063234 15 6 0 2.419468 8.005468 4.927339 16 6 0 1.063557 7.509377 4.595178 17 6 0 0.117144 8.360199 4.154982 18 6 0 0.345674 9.791522 4.256692 19 6 0 1.633318 10.180031 4.202798 20 6 0 2.658833 9.344519 4.365251 21 6 0 3.075379 7.577886 6.296565 22 6 0 2.296029 6.917895 7.364740 23 6 0 1.008645 5.522742 8.872129 24 6 0 1.323604 6.765065 9.351144 25 6 0 0.953262 7.318337 10.667588 26 6 0 0.296736 6.535731 11.627004 27 6 0 -0.052163 7.069655 12.857114 28 6 0 0.257847 8.404610 13.144279 29 6 0 0.916769 9.196111 12.197394 30 6 0 1.259997 8.651463 10.969014 31 6 0 -0.101459 8.963280 14.419628 32 1 0 4.187693 5.672912 0.398139 33 1 0 6.011198 8.818554 2.437653 34 1 0 0.834432 6.458575 4.722423 35 1 0 -0.485728 10.427497 4.555561 36 1 0 3.702618 8.371876 6.689583 37 1 0 0.444467 4.734117 9.347978 38 1 0 0.058159 5.498459 11.419042 39 1 0 -0.559747 6.460551 13.596405 40 1 0 1.154584 10.228801 12.426613 41 1 0 1.769785 9.255028 10.227717 42 1 0 5.325961 8.148612 4.820314 43 1 0 5.584709 6.391733 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944125 5.281374 0.000000 4 O 2.826293 4.926267 4.195812 0.000000 5 H 3.701076 5.052032 4.280260 0.977940 0.000000 6 N 7.612961 7.009723 3.892754 4.855217 4.167971 7 N 5.593328 5.935840 3.868893 2.772924 1.977160 8 N 5.646176 6.167135 2.860251 2.972004 2.558033 9 N 2.567007 5.627194 5.366916 4.194003 5.144414 10 N 9.353215 11.721686 12.331475 11.738812 12.701510 11 C 6.848697 6.463005 4.317290 4.051946 3.210960 12 C 6.916542 6.804171 2.896340 4.281135 3.816737 13 C 4.688314 6.136473 2.741175 2.421634 2.518681 14 C 3.349095 4.910743 2.960919 1.379207 1.911670 15 C 3.677576 3.695095 2.419885 2.480535 2.911979 16 C 3.537474 2.338462 3.597728 2.802922 3.116062 17 C 4.643936 1.341820 3.985706 4.126957 4.327976 18 C 5.576409 2.406877 3.566712 5.044958 5.287284 19 C 5.777142 3.573089 2.345619 4.841383 5.065565 20 C 5.095773 4.064032 1.349322 3.786294 4.021756 21 C 2.868060 4.865424 3.264347 2.399387 3.203693 22 C 1.743723 5.002541 4.686022 2.898316 3.849625 23 C 1.714043 5.961981 7.069039 4.493983 5.398894 24 C 2.543265 6.132817 6.680389 4.928476 5.885576 25 C 3.989074 7.155932 7.742111 6.384725 7.345215 26 C 4.700821 8.031156 9.076302 7.346843 8.293329 27 C 6.077125 9.116353 10.127327 8.681964 9.635341 28 C 6.764193 9.414283 10.021179 9.154209 10.116627 29 C 6.302412 8.691426 8.839350 8.413466 9.367194 30 C 4.985999 7.546047 7.619317 7.027902 7.980539 31 C 8.197744 10.676027 11.285576 10.585177 11.547823 32 H 7.361106 6.708657 5.274298 4.631726 3.697840 33 H 7.418472 7.315526 2.690380 4.966926 4.657324 34 H 2.936897 2.588791 4.475321 2.435107 2.754832 35 H 6.191812 2.679668 4.498744 6.012902 6.305321 36 H 3.745142 5.611305 3.076945 3.328997 4.065005 37 H 2.444189 6.548969 8.099272 5.260868 6.108049 38 H 4.422161 8.039929 9.404653 7.197943 8.111698 39 H 6.774817 9.877930 11.140649 9.474511 10.415002 40 H 7.130230 9.173011 8.990636 9.035300 9.972283 41 H 4.923370 7.130965 6.698735 6.582944 7.508868 42 H 5.270650 6.515582 2.260382 3.356441 3.554379 43 H 4.715429 6.956768 3.797979 2.586354 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613904 6.142409 0.000000 10 N 15.680049 14.229095 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190850 14.595477 13 C 3.609401 2.432177 1.454939 4.901290 12.349216 14 C 4.488284 2.864762 2.437915 3.775626 11.377427 15 C 4.915902 3.692457 3.264302 3.600571 10.978887 16 C 5.555897 4.181577 4.192937 4.008610 11.112836 17 C 6.123527 5.110284 5.112426 4.808356 11.352074 18 C 6.363732 5.765517 5.467847 5.080037 11.220581 19 C 5.578532 5.239554 4.671426 5.041951 11.450322 20 C 4.687419 4.162808 3.462844 4.531853 11.493606 21 C 5.775345 4.322378 3.753822 2.410076 9.955274 22 C 7.085216 5.388962 5.041857 1.300434 8.874885 23 C 9.194637 7.251496 7.177756 2.308168 7.766554 24 C 9.301661 7.561663 7.250197 1.377874 6.863503 25 C 10.628407 8.974017 8.577668 2.459861 5.388406 26 C 11.808487 10.036386 9.746048 3.743067 4.831445 27 C 13.042412 11.337997 10.981139 4.881148 3.508998 28 C 13.212791 11.681959 11.180682 5.072638 2.595990 29 C 12.180107 10.794356 10.188605 4.225121 3.509229 30 C 10.852351 9.419875 8.847125 2.838789 4.832691 31 C 14.573936 13.090496 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168219 33 H 2.153088 3.226285 2.128824 7.333992 14.511157 34 H 5.897453 4.200930 4.476122 4.096012 11.191121 35 H 7.402248 6.849374 6.548340 5.492640 10.938663 36 H 6.015908 4.868406 4.027415 2.570607 9.722505 37 H 10.054411 8.028793 8.069415 3.351693 7.732162 38 H 11.851315 9.951093 9.796692 4.099390 5.634643 39 H 13.955144 12.179142 11.887642 5.847075 3.488646 40 H 12.498574 11.270191 10.563906 4.858566 3.489129 41 H 10.072765 8.790664 8.116367 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132602 43 H 4.146391 2.796503 2.086430 5.127200 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630263 4.123141 2.682663 1.560882 0.000000 16 C 5.026576 5.057889 3.890902 2.586399 1.481530 17 C 5.719056 5.739048 4.980643 3.820040 2.454194 18 C 6.263786 5.854426 5.294663 4.365485 2.817868 19 C 5.707064 4.907984 4.480967 3.867358 2.423162 20 C 4.783797 3.852642 3.153200 2.665936 1.471835 21 C 5.472013 4.789835 2.596755 1.469787 1.577284 22 C 6.610819 6.175823 3.881168 2.616053 2.671886 23 C 8.507181 8.406350 6.082097 4.783935 4.869878 24 C 8.797547 8.378415 6.036681 4.829441 4.723300 25 C 10.196600 9.648359 7.316120 6.184784 5.964258 26 C 11.282987 10.873935 8.500916 7.331646 7.179946 27 C 12.574876 12.065488 9.705317 8.582913 8.358590 28 C 12.881701 12.164963 9.877309 8.846300 8.505882 29 C 11.953049 11.092762 8.887773 7.932503 7.518606 30 C 10.587880 9.788088 7.558140 6.561162 6.185751 31 C 14.280698 13.503674 11.239644 10.244332 9.867929 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080371 2.872472 4.071820 4.445241 34 H 5.138996 5.499966 4.171090 2.766606 2.224232 35 H 7.326281 6.901961 6.326201 5.358625 3.800606 36 H 5.939905 4.879434 2.758616 2.181523 2.210482 37 H 9.280011 9.329196 7.023243 5.722632 5.843322 38 H 11.212588 10.991846 8.604092 7.386361 7.348679 39 H 13.428761 13.007778 10.623938 9.478297 9.295977 40 H 12.381857 11.370861 9.270645 8.414846 7.923525 41 H 9.910554 8.973178 6.840455 5.934974 5.484295 42 H 4.145062 2.665480 1.087030 2.177596 2.911983 43 H 3.901813 3.166324 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734909 4.063565 3.637933 2.650373 22 C 3.088577 4.138880 4.660641 4.591142 3.875186 23 C 4.716147 5.576506 6.321730 6.624440 6.135230 24 C 4.820875 5.567773 6.005766 6.185740 5.770230 25 C 6.076416 6.648204 6.898217 7.102484 6.836216 26 C 7.140208 7.693637 8.057547 8.377721 8.136452 27 C 8.348519 8.798936 9.029623 9.349463 9.199796 28 C 8.633525 8.990509 8.995579 9.219226 9.149836 29 C 7.788473 8.125180 7.983446 8.086724 8.024916 30 C 6.478328 6.915344 6.869569 6.946766 6.785775 31 C 9.999546 10.284671 10.206428 10.434249 10.433362 32 H 5.545085 6.156683 6.827334 6.427627 5.617482 33 H 5.554098 6.156230 6.029405 4.912758 3.902643 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390896 4.382172 3.706147 2.727277 37 H 5.538452 6.342147 7.176928 7.585791 7.140504 38 H 7.184688 7.807664 8.355376 8.744851 8.444623 39 H 9.206369 9.654394 9.957178 10.338467 10.192680 40 H 8.290653 8.543292 8.221505 8.237881 8.248046 41 H 5.938985 6.356890 6.161903 6.097040 5.930170 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297428 7.325429 9.051928 9.463198 10.891766 33 H 5.004947 6.456870 8.791495 8.601553 9.775746 34 H 2.958483 3.054354 4.257487 4.664577 6.008186 35 H 4.881891 5.286488 6.702427 6.299580 7.006743 36 H 1.085501 2.132696 4.487601 3.914775 4.949084 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298206 4.843576 2.718599 2.735296 2.162833 39 H 8.231053 6.870099 5.065385 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468930 3.733063 4.043131 2.677195 2.147317 42 H 2.751393 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117347 6.093127 6.141650 7.420854 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915176 13.234551 13.615064 12.741048 11.366027 33 H 11.059409 12.181468 12.161589 11.015821 9.766573 34 H 6.925916 8.205649 8.662977 7.960909 6.633985 35 H 8.109463 8.965426 8.855001 7.866442 6.879987 36 H 6.272925 7.337070 7.316463 6.227062 4.935392 37 H 2.908882 4.244457 5.283867 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615424 9.730289 9.748832 8.657918 7.388602 43 H 8.523307 9.739213 9.983623 9.070106 7.753132 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059087 5.528206 6.130952 0.000000 35 H 9.979549 7.856915 7.020276 4.186049 0.000000 36 H 8.635645 6.863088 4.858803 3.969500 5.130485 37 H 6.626121 9.746420 9.768506 4.951928 7.499807 38 H 4.586282 11.770463 11.275063 6.809488 8.467503 39 H 2.674206 14.048231 13.162645 8.982833 9.873145 40 H 2.674191 13.215146 11.196197 8.583219 8.042608 41 H 4.599869 10.737711 8.880607 6.245262 6.215735 42 H 11.057459 5.194264 2.568160 4.799963 6.248131 43 H 11.346103 4.809641 3.514658 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626190 2.241151 0.000000 39 H 8.338172 4.694480 2.459337 0.000000 40 H 6.546309 6.338281 4.959182 4.301983 0.000000 41 H 4.127250 4.792603 4.296595 4.958213 2.482308 42 H 2.485811 7.482480 8.849648 10.700976 8.920951 43 H 3.241991 6.968885 8.559653 10.612458 9.504711 41 42 43 41 H 0.000000 42 H 6.565863 0.000000 43 H 7.118316 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966456662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000042 -0.000032 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3275 2677. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2042 1750. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000034 -0.000000093 -0.000001045 2 9 0.000000158 0.000001444 -0.000000090 3 9 0.000000211 0.000001236 0.000001049 4 8 0.000000024 0.000000781 -0.000000770 5 1 0.000000121 0.000001297 -0.000000874 6 7 0.000000343 0.000002486 0.000000138 7 7 0.000000250 0.000001934 -0.000000539 8 7 0.000000321 0.000001566 -0.000000054 9 7 -0.000000078 -0.000000660 -0.000000035 10 7 -0.000000520 -0.000003691 0.000000703 11 6 0.000000392 0.000002506 -0.000000525 12 6 0.000000239 0.000002067 0.000000374 13 6 0.000000164 0.000000968 0.000000006 14 6 0.000000138 0.000000888 -0.000000165 15 6 0.000000029 0.000000908 0.000000161 16 6 0.000000232 0.000001020 -0.000000086 17 6 0.000000236 0.000001309 0.000000240 18 6 0.000000153 0.000001259 0.000000823 19 6 0.000000371 0.000001145 0.000001153 20 6 0.000000277 0.000001118 0.000000768 21 6 0.000000070 0.000000181 0.000000114 22 6 -0.000000100 -0.000000223 -0.000000387 23 6 -0.000000273 -0.000000875 -0.000000941 24 6 -0.000000160 -0.000001075 -0.000000421 25 6 -0.000000250 -0.000001634 -0.000000209 26 6 -0.000000380 -0.000002074 -0.000000502 27 6 -0.000000409 -0.000002616 -0.000000380 28 6 -0.000000391 -0.000002678 0.000000265 29 6 -0.000000291 -0.000002294 0.000000612 30 6 -0.000000231 -0.000001668 0.000000459 31 6 -0.000000392 -0.000003283 0.000000297 32 1 0.000000364 0.000002810 -0.000000686 33 1 0.000000348 0.000001827 0.000000795 34 1 0.000000108 0.000001035 -0.000000580 35 1 0.000000220 0.000001125 0.000001073 36 1 0.000000044 0.000000031 0.000000413 37 1 -0.000000252 -0.000001036 -0.000001381 38 1 -0.000000349 -0.000001921 -0.000001060 39 1 -0.000000458 -0.000002878 -0.000000689 40 1 -0.000000281 -0.000002412 0.000001090 41 1 -0.000000179 -0.000001454 0.000000732 42 1 0.000000168 0.000000831 0.000000443 43 1 0.000000045 0.000000795 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000031 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 125 DE= -7.73D-12 DEPred=-1.88D-11 R= 4.12D-01 Trust test= 4.12D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00163 0.00272 0.00355 0.00767 Eigenvalues --- 0.01098 0.01452 0.01573 0.01622 0.01740 Eigenvalues --- 0.01819 0.01891 0.01998 0.02014 0.02084 Eigenvalues --- 0.02097 0.02112 0.02149 0.02163 0.02187 Eigenvalues --- 0.02206 0.02219 0.02242 0.02270 0.02393 Eigenvalues --- 0.02465 0.02526 0.02554 0.02574 0.02816 Eigenvalues --- 0.03233 0.03619 0.04049 0.05038 0.05745 Eigenvalues --- 0.05800 0.05936 0.06505 0.06672 0.07454 Eigenvalues --- 0.07765 0.07956 0.09038 0.09944 0.12280 Eigenvalues --- 0.12926 0.13731 0.15725 0.15905 0.15976 Eigenvalues --- 0.15998 0.16004 0.16012 0.16069 0.16218 Eigenvalues --- 0.16454 0.17086 0.18139 0.19227 0.21100 Eigenvalues --- 0.21973 0.22297 0.22750 0.22834 0.23701 Eigenvalues --- 0.23914 0.24253 0.24675 0.24840 0.24891 Eigenvalues --- 0.25144 0.25880 0.27123 0.27886 0.28489 Eigenvalues --- 0.29216 0.30188 0.30964 0.31900 0.32524 Eigenvalues --- 0.33273 0.34123 0.34412 0.34813 0.35002 Eigenvalues --- 0.35027 0.35191 0.35274 0.35385 0.35428 Eigenvalues --- 0.35471 0.35596 0.35665 0.35763 0.35933 Eigenvalues --- 0.36148 0.36459 0.37657 0.40046 0.42217 Eigenvalues --- 0.42555 0.43844 0.45666 0.45824 0.46079 Eigenvalues --- 0.46586 0.47546 0.47828 0.48271 0.49816 Eigenvalues --- 0.50158 0.51759 0.52035 0.52224 0.53577 Eigenvalues --- 0.54717 0.55456 0.56857 0.58962 0.61692 Eigenvalues --- 0.64944 0.67723 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.10499728D-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: 0.65061 0.34939 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 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 -0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 -0.00000 0.00000 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3.06664 D55 -2.48407 0.00000 -0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 -0.00000 -0.00000 -0.00000 -0.00001 -2.04924 D59 -0.20644 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 0.00000 -0.00000 -0.00000 -0.00001 -0.11293 D76 3.01543 -0.00000 -0.00000 -0.00001 -0.00001 3.01543 D77 1.20663 0.00000 -0.00000 -0.00000 -0.00000 1.20662 D78 -1.94820 -0.00000 -0.00000 -0.00000 -0.00001 -1.94821 D79 -2.73020 0.00000 -0.00000 -0.00000 -0.00000 -2.73020 D80 0.39816 -0.00000 -0.00000 -0.00000 -0.00001 0.39815 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05910 0.00000 0.00002 -0.00000 0.00002 -3.05908 D86 0.08381 0.00000 0.00002 -0.00000 0.00002 0.08383 D87 0.08875 0.00000 0.00002 -0.00000 0.00002 0.08877 D88 -3.05153 0.00000 0.00002 -0.00000 0.00002 -3.05151 D89 -3.13539 -0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 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 0.000012 0.000004 NO Predicted change in Energy=-3.656222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646325 5.301165 7.296628 2 9 0 -1.111851 7.921421 3.842689 3 9 0 3.888671 9.620260 3.883435 4 8 0 3.115071 5.624582 4.903698 5 1 0 3.257115 5.387646 3.965587 6 7 0 5.256361 7.457097 0.950231 7 7 0 4.349501 6.053184 2.457967 8 7 0 4.951253 7.088496 3.082105 9 7 0 2.054180 7.542691 8.479313 10 7 0 -0.390738 9.413259 15.446700 11 6 0 4.555723 6.320175 1.180937 12 6 0 5.483450 7.914710 2.169797 13 6 0 4.939470 7.173638 4.534503 14 6 0 3.539698 6.927061 5.063236 15 6 0 2.419466 8.005470 4.927338 16 6 0 1.063557 7.509381 4.595171 17 6 0 0.117148 8.360202 4.154965 18 6 0 0.345678 9.791525 4.256671 19 6 0 1.633323 10.180033 4.202785 20 6 0 2.658836 9.344520 4.365249 21 6 0 3.075374 7.577888 6.296565 22 6 0 2.296020 6.917898 7.364739 23 6 0 1.008632 5.522748 8.872126 24 6 0 1.323598 6.765068 9.351144 25 6 0 0.953260 7.318338 10.667591 26 6 0 0.296751 6.535725 11.627012 27 6 0 -0.052144 7.069647 12.857125 28 6 0 0.257853 8.404606 13.144286 29 6 0 0.916759 9.196113 12.197394 30 6 0 1.259984 8.651467 10.969012 31 6 0 -0.101448 8.963273 14.419636 32 1 0 4.187698 5.672910 0.398142 33 1 0 6.011197 8.818554 2.437659 34 1 0 0.834429 6.458580 4.722419 35 1 0 -0.485726 10.427502 4.555530 36 1 0 3.702613 8.371876 6.689584 37 1 0 0.444449 4.734125 9.347974 38 1 0 0.058187 5.498450 11.419055 39 1 0 -0.559714 6.460538 13.596420 40 1 0 1.154564 10.228806 12.426610 41 1 0 1.769759 9.255037 10.227710 42 1 0 5.325961 8.148608 4.820320 43 1 0 5.584705 6.391728 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701075 5.052028 4.280261 0.977940 0.000000 6 N 7.612960 7.009710 3.892755 4.855217 4.167972 7 N 5.593330 5.935834 3.868896 2.772926 1.977161 8 N 5.646177 6.167129 2.860251 2.972005 2.558034 9 N 2.567007 5.627208 5.366912 4.194002 5.144414 10 N 9.353214 11.721717 12.331475 11.738810 12.701510 11 C 6.848697 6.462995 4.317293 4.051947 3.210961 12 C 6.916542 6.804161 2.896338 4.281135 3.816737 13 C 4.688315 6.136471 2.741172 2.421634 2.518681 14 C 3.349095 4.910742 2.960918 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911980 16 C 3.537471 2.338462 3.597729 2.802921 3.116061 17 C 4.643935 1.341820 3.985707 4.126955 4.327973 18 C 5.576410 2.406877 3.566712 5.044957 5.287282 19 C 5.777143 3.573090 2.345619 4.841383 5.065564 20 C 5.095771 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002547 4.686018 2.898316 3.849624 23 C 1.714043 5.961989 7.069036 4.493983 5.398894 24 C 2.543265 6.132833 6.680386 4.928475 5.885576 25 C 3.989074 7.155954 7.742109 6.384724 7.345214 26 C 4.700821 8.031189 9.076301 7.346841 8.293327 27 C 6.077125 9.116389 10.127327 8.681962 9.635339 28 C 6.764192 9.414311 10.021178 9.154207 10.116626 29 C 6.302411 8.691444 8.839348 8.413466 9.367195 30 C 4.985998 7.546061 7.619315 7.027903 7.980540 31 C 8.197743 10.676056 11.285576 10.585176 11.547822 32 H 7.361106 6.708646 5.274302 4.631727 3.697841 33 H 7.418471 7.315516 2.690375 4.966925 4.657323 34 H 2.936892 2.588790 4.475322 2.435106 2.754833 35 H 6.191817 2.679667 4.498744 6.012903 6.305319 36 H 3.745142 5.611308 3.076938 3.328997 4.065004 37 H 2.444189 6.548976 8.099269 5.260867 6.108049 38 H 4.422160 8.039968 9.404652 7.197939 8.111695 39 H 6.774816 9.877971 11.140649 9.474508 10.415000 40 H 7.130230 9.173023 8.990634 9.035301 9.972284 41 H 4.923371 7.130968 6.698731 6.582946 7.508870 42 H 5.270651 6.515581 2.260379 3.356441 3.554378 43 H 4.715431 6.956765 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680049 14.229096 13.668380 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190848 14.595475 13 C 3.609401 2.432177 1.454939 4.901289 12.349213 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915900 3.692459 3.264303 3.600573 10.978893 16 C 5.555892 4.181577 4.192935 4.008616 11.112848 17 C 6.123515 5.110279 5.112420 4.808369 11.352099 18 C 6.363718 5.765512 5.467841 5.080054 11.220612 19 C 5.578521 5.239551 4.671422 5.041963 11.450344 20 C 4.687415 4.162808 3.462843 4.531857 11.493615 21 C 5.775343 4.322379 3.753822 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308169 7.766552 24 C 9.301660 7.561664 7.250196 1.377874 6.863503 25 C 10.628406 8.974018 8.577667 2.459861 5.388405 26 C 11.808485 10.036385 9.746045 3.743066 4.831445 27 C 13.042410 11.337996 10.981136 4.881148 3.508998 28 C 13.212791 11.681959 11.180681 5.072638 2.595990 29 C 12.180107 10.794358 10.188606 4.225122 3.509229 30 C 10.852351 9.419877 8.847127 2.838790 4.832691 31 C 14.573935 13.090497 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168221 33 H 2.153088 3.226285 2.128824 7.333989 14.511154 34 H 5.897451 4.200931 4.476122 4.096016 11.191128 35 H 7.402233 6.849368 6.548334 5.492662 10.938706 36 H 6.015906 4.868406 4.027415 2.570606 9.722504 37 H 10.054410 8.028795 8.069415 3.351693 7.732160 38 H 11.851312 9.951090 9.796687 4.099389 5.634642 39 H 13.955142 12.179141 11.887638 5.847075 3.488646 40 H 12.498575 11.270195 10.563909 4.858567 3.489129 41 H 10.072766 8.790668 8.116371 2.463720 5.650720 42 H 3.932000 3.305297 2.070177 4.945697 12.132599 43 H 4.146392 2.796502 2.086430 5.127198 12.455659 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630263 4.123138 2.682664 1.560882 0.000000 16 C 5.026573 5.057884 3.890901 2.586398 1.481530 17 C 5.719048 5.739038 4.980641 3.820039 2.454194 18 C 6.263776 5.854415 5.294662 4.365485 2.817868 19 C 5.707057 4.907974 4.480966 3.867359 2.423163 20 C 4.783795 3.852637 3.153200 2.665936 1.471834 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610820 6.175821 3.881168 2.616053 2.671886 23 C 8.507181 8.406349 6.082097 4.783935 4.869879 24 C 8.797548 8.378413 6.036680 4.829441 4.723303 25 C 10.196601 9.648357 7.316118 6.184784 5.964261 26 C 11.282987 10.873931 8.500910 7.331644 7.179952 27 C 12.574876 12.065484 9.705311 8.582911 8.358597 28 C 12.881702 12.164961 9.877306 8.846299 8.505887 29 C 11.953050 11.092762 8.887773 7.932504 7.518609 30 C 10.587881 9.788088 7.558142 6.561163 6.185753 31 C 14.280699 13.503672 11.239641 10.244332 9.867934 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138996 5.499963 4.171090 2.766606 2.224232 35 H 7.326269 6.901949 6.326202 5.358628 3.800608 36 H 5.939904 4.879432 2.758616 2.181523 2.210482 37 H 9.280012 9.329195 7.023243 5.722632 5.843322 38 H 11.212587 10.991841 8.604083 7.386358 7.348685 39 H 13.428761 13.007774 10.623930 9.478294 9.295984 40 H 12.381859 11.370862 9.270648 8.414848 7.923527 41 H 9.910556 8.973179 6.840461 5.934977 5.484294 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637937 2.650373 22 C 3.088579 4.138886 4.660649 4.591148 3.875186 23 C 4.716150 5.576513 6.321740 6.624446 6.135231 24 C 4.820882 5.567787 6.005783 6.185751 5.770233 25 C 6.076425 6.648222 6.898239 7.102499 6.836221 26 C 7.140223 7.693664 8.057578 8.377742 8.136460 27 C 8.348534 8.798964 9.029656 9.349486 9.199805 28 C 8.633536 8.990531 8.995607 9.219245 9.149844 29 C 7.788479 8.125195 7.983467 8.086738 8.024921 30 C 6.478332 6.915355 6.869586 6.946777 6.785779 31 C 9.999558 10.284695 10.206458 10.434269 10.433371 32 H 5.545083 6.156675 6.827324 6.427620 5.617480 33 H 5.554092 6.156221 6.029393 4.912747 3.902637 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382178 3.706152 2.727277 37 H 5.538454 6.342153 7.176936 7.585796 7.140504 38 H 7.184706 7.807695 8.355411 8.744874 8.444632 39 H 9.206387 9.654426 9.957215 10.338493 10.192691 40 H 8.290656 8.543303 8.221521 8.237893 8.248050 41 H 5.938984 6.356893 6.161910 6.097045 5.930170 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864431 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126400 4.131515 3.774784 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463198 10.891768 33 H 5.004944 6.456868 8.791494 8.601550 9.775743 34 H 2.958482 3.054354 4.257487 4.664581 6.008192 35 H 4.881899 5.286500 6.702442 6.299603 7.006773 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298204 4.843574 2.718599 2.735295 2.162833 39 H 8.231052 6.870099 5.065384 4.654243 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406685 41 H 4.468933 3.733065 4.043131 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201731 7.348499 43 H 3.087604 4.117347 6.093126 6.141647 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615066 12.741050 11.366028 33 H 11.059404 12.181463 12.161586 11.015820 9.766572 34 H 6.925926 8.205659 8.662984 7.960912 6.633986 35 H 8.109505 8.965470 8.855040 7.866471 6.880011 36 H 6.272922 7.337068 7.316462 6.227064 4.935394 37 H 2.908882 4.244456 5.283865 5.315224 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615417 9.730283 9.748829 8.657919 7.388603 43 H 8.523297 9.739203 9.983618 9.070107 7.753133 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059094 5.528207 6.130949 0.000000 35 H 9.979591 7.856902 7.020264 4.186049 0.000000 36 H 8.635644 6.863087 4.858800 3.969499 5.130494 37 H 6.626119 9.746421 9.768505 4.951927 7.499819 38 H 4.586281 11.770464 11.275056 6.809502 8.467548 39 H 2.674206 14.048232 13.162639 8.982847 9.873195 40 H 2.674191 13.215148 11.196197 8.583219 8.042632 41 H 4.599868 10.737713 8.880609 6.245258 6.215747 42 H 11.057456 5.194264 2.568160 4.799963 6.248134 43 H 11.346098 4.809640 3.514660 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626185 2.241153 0.000000 39 H 8.338168 4.694480 2.459337 0.000000 40 H 6.546313 6.338279 4.959182 4.301983 0.000000 41 H 4.127256 4.792601 4.296595 4.958214 2.482307 42 H 2.485811 7.482480 8.849638 10.700967 8.920954 43 H 3.241992 6.968885 8.559638 10.612444 9.504715 41 42 43 41 H 0.000000 42 H 6.565869 0.000000 43 H 7.118324 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964028299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000019 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3405 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1870 7. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000168 -0.000001004 2 9 0.000000244 0.000001450 -0.000000045 3 9 0.000000312 0.000001292 0.000000990 4 8 0.000000070 0.000000806 -0.000000827 5 1 0.000000105 0.000001265 -0.000000914 6 7 0.000000365 0.000002523 0.000000111 7 7 0.000000268 0.000001940 -0.000000538 8 7 0.000000219 0.000001547 -0.000000077 9 7 -0.000000131 -0.000000656 -0.000000029 10 7 -0.000000520 -0.000003689 0.000000638 11 6 0.000000302 0.000002432 -0.000000404 12 6 0.000000347 0.000002030 0.000000463 13 6 0.000000113 0.000000951 0.000000013 14 6 0.000000140 0.000000981 -0.000000217 15 6 0.000000124 0.000000681 0.000000210 16 6 0.000000111 0.000001078 -0.000000163 17 6 0.000000211 0.000001410 0.000000172 18 6 0.000000254 0.000001200 0.000000902 19 6 0.000000094 0.000001176 0.000001125 20 6 0.000000261 0.000001177 0.000000798 21 6 0.000000088 0.000000228 0.000000117 22 6 -0.000000053 -0.000000214 -0.000000314 23 6 -0.000000185 -0.000000860 -0.000000980 24 6 -0.000000182 -0.000001070 -0.000000462 25 6 -0.000000249 -0.000001624 -0.000000191 26 6 -0.000000379 -0.000002038 -0.000000547 27 6 -0.000000406 -0.000002476 -0.000000376 28 6 -0.000000406 -0.000002682 0.000000290 29 6 -0.000000328 -0.000002348 0.000000730 30 6 -0.000000201 -0.000001755 0.000000414 31 6 -0.000000390 -0.000003308 0.000000341 32 1 0.000000361 0.000002817 -0.000000728 33 1 0.000000343 0.000001872 0.000000787 34 1 0.000000108 0.000000983 -0.000000590 35 1 0.000000295 0.000001098 0.000001096 36 1 0.000000038 0.000000061 0.000000429 37 1 -0.000000242 -0.000001026 -0.000001382 38 1 -0.000000378 -0.000001929 -0.000001079 39 1 -0.000000491 -0.000002868 -0.000000705 40 1 -0.000000256 -0.000002423 0.000001096 41 1 -0.000000136 -0.000001459 0.000000710 42 1 0.000000163 0.000000829 0.000000449 43 1 0.000000088 0.000000767 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000041 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 126 DE= -4.68D-11 DEPred=-3.66D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00161 0.00273 0.00460 0.00803 Eigenvalues --- 0.01223 0.01515 0.01578 0.01727 0.01817 Eigenvalues --- 0.01826 0.01894 0.02009 0.02029 0.02088 Eigenvalues --- 0.02116 0.02150 0.02163 0.02187 0.02204 Eigenvalues --- 0.02209 0.02220 0.02253 0.02275 0.02408 Eigenvalues --- 0.02478 0.02524 0.02569 0.02586 0.02866 Eigenvalues --- 0.03295 0.03650 0.04268 0.05221 0.05760 Eigenvalues --- 0.05840 0.05950 0.06597 0.06686 0.07456 Eigenvalues --- 0.07971 0.08319 0.09173 0.10490 0.12632 Eigenvalues --- 0.13078 0.14644 0.15794 0.15923 0.15993 Eigenvalues --- 0.16004 0.16021 0.16029 0.16075 0.16238 Eigenvalues --- 0.16557 0.17232 0.18157 0.20273 0.21153 Eigenvalues --- 0.21977 0.22385 0.22802 0.22927 0.23724 Eigenvalues --- 0.23957 0.24284 0.24752 0.24915 0.25011 Eigenvalues --- 0.25167 0.25927 0.27085 0.27885 0.28820 Eigenvalues --- 0.29762 0.30366 0.31052 0.31921 0.32833 Eigenvalues --- 0.33282 0.34191 0.34430 0.34838 0.35001 Eigenvalues --- 0.35074 0.35256 0.35350 0.35414 0.35434 Eigenvalues --- 0.35478 0.35600 0.35673 0.35780 0.35946 Eigenvalues --- 0.36186 0.36615 0.37767 0.40252 0.42241 Eigenvalues --- 0.42560 0.43910 0.45828 0.46005 0.46447 Eigenvalues --- 0.46728 0.47648 0.48128 0.49447 0.49862 Eigenvalues --- 0.50213 0.51789 0.52058 0.52269 0.53879 Eigenvalues --- 0.55051 0.55652 0.56953 0.59254 0.62162 Eigenvalues --- 0.65186 0.68564 1.29970 Eigenvalue 1 is 3.95D-05 Eigenvector: D87 D88 D85 D86 D24 1 -0.50048 -0.49853 -0.47392 -0.47198 0.07682 D25 D23 D83 D92 D90 1 0.07529 0.07043 -0.06411 -0.06123 -0.05930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.70528361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25663 0.74337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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-0.00000 0.01191 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.828431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646338 5.301160 7.296632 2 9 0 -1.111853 7.921419 3.842704 3 9 0 3.888667 9.620260 3.883432 4 8 0 3.115075 5.624581 4.903697 5 1 0 3.257117 5.387646 3.965586 6 7 0 5.256356 7.457100 0.950226 7 7 0 4.349499 6.053186 2.457964 8 7 0 4.951252 7.088498 3.082101 9 7 0 2.054184 7.542689 8.479313 10 7 0 -0.390750 9.413266 15.446691 11 6 0 4.555718 6.320177 1.180934 12 6 0 5.483447 7.914712 2.169792 13 6 0 4.939472 7.173639 4.534499 14 6 0 3.539701 6.927060 5.063235 15 6 0 2.419468 8.005468 4.927340 16 6 0 1.063558 7.509378 4.595177 17 6 0 0.117146 8.360200 4.154976 18 6 0 0.345676 9.791522 4.256685 19 6 0 1.633320 10.180031 4.202794 20 6 0 2.658835 9.344519 4.365251 21 6 0 3.075379 7.577886 6.296565 22 6 0 2.296027 6.917895 7.364740 23 6 0 1.008643 5.522743 8.872129 24 6 0 1.323603 6.765065 9.351144 25 6 0 0.953261 7.318337 10.667589 26 6 0 0.296739 6.535729 11.627006 27 6 0 -0.052159 7.069653 12.857116 28 6 0 0.257848 8.404609 13.144281 29 6 0 0.916766 9.196111 12.197394 30 6 0 1.259994 8.651464 10.969013 31 6 0 -0.101457 8.963279 14.419630 32 1 0 4.187692 5.672912 0.398139 33 1 0 6.011195 8.818556 2.437654 34 1 0 0.834432 6.458577 4.722423 35 1 0 -0.485726 10.427499 4.555550 36 1 0 3.702618 8.371875 6.689583 37 1 0 0.444464 4.734119 9.347978 38 1 0 0.058166 5.498457 11.419045 39 1 0 -0.559740 6.460548 13.596408 40 1 0 1.154579 10.228803 12.426612 41 1 0 1.769779 9.255030 10.227716 42 1 0 5.325963 8.148610 4.820315 43 1 0 5.584708 6.391730 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826292 4.926265 4.195812 0.000000 5 H 3.701075 5.052030 4.280260 0.977940 0.000000 6 N 7.612961 7.009715 3.892754 4.855217 4.167972 7 N 5.593329 5.935837 3.868895 2.772925 1.977161 8 N 5.646176 6.167132 2.860251 2.972004 2.558034 9 N 2.567007 5.627199 5.366913 4.194003 5.144414 10 N 9.353214 11.721695 12.331473 11.738811 12.701510 11 C 6.848697 6.462999 4.317291 4.051947 3.210960 12 C 6.916542 6.804165 2.896338 4.281135 3.816737 13 C 4.688314 6.136472 2.741173 2.421634 2.518681 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677576 3.695095 2.419885 2.480535 2.911979 16 C 3.537474 2.338462 3.597728 2.802921 3.116061 17 C 4.643937 1.341820 3.985707 4.126956 4.327975 18 C 5.576411 2.406877 3.566712 5.044957 5.287283 19 C 5.777143 3.573089 2.345619 4.841383 5.065564 20 C 5.095773 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865425 3.264344 2.399387 3.203693 22 C 1.743722 5.002544 4.686020 2.898316 3.849624 23 C 1.714043 5.961985 7.069037 4.493983 5.398894 24 C 2.543265 6.132822 6.680387 4.928475 5.885576 25 C 3.989074 7.155939 7.742109 6.384724 7.345214 26 C 4.700821 8.031166 9.076300 7.346843 8.293328 27 C 6.077125 9.116364 10.127325 8.681964 9.635340 28 C 6.764192 9.414291 10.021176 9.154208 10.116626 29 C 6.302412 8.691432 8.839348 8.413466 9.367194 30 C 4.985999 7.546052 7.619315 7.027902 7.980539 31 C 8.197743 10.676035 11.285574 10.585176 11.547823 32 H 7.361106 6.708650 5.274300 4.631727 3.697840 33 H 7.418471 7.315519 2.690376 4.966925 4.657323 34 H 2.936896 2.588790 4.475322 2.435107 2.754832 35 H 6.191816 2.679668 4.498744 6.012902 6.305320 36 H 3.745142 5.611307 3.076941 3.328997 4.065004 37 H 2.444189 6.548973 8.099270 5.260867 6.108049 38 H 4.422161 8.039940 9.404652 7.197942 8.111697 39 H 6.774817 9.877941 11.140647 9.474510 10.415002 40 H 7.130230 9.173015 8.990633 9.035301 9.972283 41 H 4.923371 7.130967 6.698732 6.582944 7.508869 42 H 5.270650 6.515582 2.260381 3.356441 3.554379 43 H 4.715429 6.956766 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680048 14.229095 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901290 12.349216 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915900 3.692458 3.264302 3.600571 10.978888 16 C 5.555893 4.181577 4.192935 4.008611 11.112838 17 C 6.123519 5.110281 5.112423 4.808360 11.352081 18 C 6.363723 5.765514 5.467844 5.080043 11.220591 19 C 5.578525 5.239553 4.671424 5.041955 11.450328 20 C 4.687415 4.162808 3.462843 4.531854 11.493607 21 C 5.775344 4.322379 3.753822 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194637 7.251497 7.177756 2.308169 7.766553 24 C 9.301660 7.561664 7.250197 1.377874 6.863503 25 C 10.628406 8.974018 8.577668 2.459861 5.388405 26 C 11.808486 10.036386 9.746048 3.743067 4.831445 27 C 13.042411 11.337997 10.981139 4.881148 3.508998 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180106 10.794357 10.188605 4.225122 3.509229 30 C 10.852350 9.419876 8.847126 2.838790 4.832691 31 C 14.573934 13.090497 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168219 33 H 2.153088 3.226285 2.128824 7.333990 14.511155 34 H 5.897451 4.200931 4.476122 4.096012 11.191121 35 H 7.402239 6.849371 6.548337 5.492648 10.938677 36 H 6.015907 4.868406 4.027415 2.570607 9.722505 37 H 10.054410 8.028794 8.069415 3.351693 7.732161 38 H 11.851313 9.951093 9.796691 4.099390 5.634642 39 H 13.955142 12.179143 11.887641 5.847075 3.488646 40 H 12.498574 11.270193 10.563907 4.858566 3.489129 41 H 10.072764 8.790666 8.116369 2.463719 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132602 43 H 4.146392 2.796502 2.086430 5.127200 12.455665 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682663 1.560882 0.000000 16 C 5.026573 5.057886 3.890902 2.586398 1.481530 17 C 5.719051 5.739042 4.980642 3.820039 2.454194 18 C 6.263780 5.854419 5.294663 4.365485 2.817868 19 C 5.707059 4.907977 4.480966 3.867359 2.423163 20 C 4.783795 3.852638 3.153200 2.665936 1.471834 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783935 4.869878 24 C 8.797547 8.378413 6.036681 4.829441 4.723301 25 C 10.196600 9.648357 7.316120 6.184784 5.964258 26 C 11.282987 10.873933 8.500915 7.331646 7.179947 27 C 12.574876 12.065486 9.705316 8.582912 8.358592 28 C 12.881701 12.164961 9.877309 8.846300 8.505882 29 C 11.953049 11.092761 8.887774 7.932503 7.518606 30 C 10.587880 9.788087 7.558142 6.561163 6.185751 31 C 14.280698 13.503672 11.239643 10.244332 9.867930 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138996 5.499964 4.171090 2.766606 2.224232 35 H 7.326274 6.901954 6.326201 5.358626 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329195 7.023243 5.722632 5.843322 38 H 11.212588 10.991845 8.604090 7.386361 7.348680 39 H 13.428761 13.007777 10.623937 9.478296 9.295978 40 H 12.381857 11.370860 9.270647 8.414846 7.923525 41 H 9.910554 8.973177 6.840457 5.934975 5.484294 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088578 4.138882 4.660645 4.591145 3.875186 23 C 4.716148 5.576509 6.321734 6.624443 6.135230 24 C 4.820877 5.567778 6.005772 6.185744 5.770230 25 C 6.076418 6.648210 6.898225 7.102489 6.836217 26 C 7.140212 7.693645 8.057557 8.377727 8.136454 27 C 8.348523 8.798944 9.029633 9.349470 9.199798 28 C 8.633527 8.990515 8.995588 9.219231 9.149837 29 C 7.788474 8.125185 7.983453 8.086728 8.024917 30 C 6.478329 6.915348 6.869575 6.946770 6.785776 31 C 9.999548 10.284678 10.206437 10.434254 10.433364 32 H 5.545083 6.156678 6.827328 6.427623 5.617480 33 H 5.554094 6.156224 6.029397 4.912750 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727277 37 H 5.538453 6.342150 7.176932 7.585793 7.140504 38 H 7.184692 7.807672 8.355387 8.744857 8.444625 39 H 9.206373 9.654403 9.957189 10.338474 10.192682 40 H 8.290654 8.543296 8.221511 8.237885 8.248047 41 H 5.938985 6.356892 6.161907 6.097042 5.930170 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126399 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463198 10.891766 33 H 5.004945 6.456869 8.791494 8.601551 9.775744 34 H 2.958483 3.054353 4.257487 4.664578 6.008187 35 H 4.881895 5.286494 6.702434 6.299588 7.006754 36 H 1.085501 2.132696 4.487601 3.914775 4.949084 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298206 4.843575 2.718599 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468931 3.733064 4.043131 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117348 6.093127 6.141650 7.420854 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615064 12.741048 11.366027 33 H 11.059407 12.181466 12.161587 11.015819 9.766572 34 H 6.925917 8.205650 8.662978 7.960909 6.633984 35 H 8.109477 8.965440 8.855014 7.866453 6.879997 36 H 6.272925 7.337070 7.316463 6.227063 4.935393 37 H 2.908882 4.244456 5.283866 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615423 9.730288 9.748832 8.657919 7.388603 43 H 8.523306 9.739211 9.983623 9.070108 7.753133 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059087 5.528206 6.130950 0.000000 35 H 9.979563 7.856908 7.020268 4.186049 0.000000 36 H 8.635645 6.863087 4.858801 3.969499 5.130489 37 H 6.626121 9.746421 9.768505 4.951928 7.499813 38 H 4.586281 11.770463 11.275061 6.809491 8.467517 39 H 2.674206 14.048231 13.162643 8.982835 9.873160 40 H 2.674191 13.215146 11.196195 8.583218 8.042618 41 H 4.599868 10.737711 8.880606 6.245260 6.215742 42 H 11.057459 5.194264 2.568160 4.799963 6.248133 43 H 11.346103 4.809641 3.514660 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626189 2.241151 0.000000 39 H 8.338171 4.694480 2.459337 0.000000 40 H 6.546311 6.338281 4.959182 4.301983 0.000000 41 H 4.127252 4.792603 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849646 10.700974 8.920953 43 H 3.241992 6.968885 8.559650 10.612455 9.504713 41 42 43 41 H 0.000000 42 H 6.565865 0.000000 43 H 7.118319 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966251084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000015 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3275 1784. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000098 -0.000000131 -0.000001058 2 9 0.000000184 0.000001442 -0.000000084 3 9 0.000000251 0.000001273 0.000001020 4 8 0.000000067 0.000000835 -0.000000794 5 1 0.000000125 0.000001269 -0.000000908 6 7 0.000000379 0.000002508 0.000000161 7 7 0.000000235 0.000001895 -0.000000532 8 7 0.000000259 0.000001586 -0.000000036 9 7 -0.000000082 -0.000000683 -0.000000012 10 7 -0.000000485 -0.000003717 0.000000639 11 6 0.000000360 0.000002486 -0.000000446 12 6 0.000000296 0.000002033 0.000000358 13 6 0.000000122 0.000000980 0.000000006 14 6 0.000000109 0.000000842 -0.000000178 15 6 0.000000086 0.000000877 0.000000181 16 6 0.000000172 0.000001047 -0.000000085 17 6 0.000000247 0.000001314 0.000000218 18 6 0.000000221 0.000001219 0.000000827 19 6 0.000000215 0.000001230 0.000001099 20 6 0.000000282 0.000001073 0.000000864 21 6 0.000000068 0.000000226 0.000000077 22 6 -0.000000067 -0.000000220 -0.000000320 23 6 -0.000000220 -0.000000841 -0.000000978 24 6 -0.000000165 -0.000001054 -0.000000422 25 6 -0.000000263 -0.000001628 -0.000000192 26 6 -0.000000324 -0.000002045 -0.000000578 27 6 -0.000000383 -0.000002620 -0.000000385 28 6 -0.000000377 -0.000002705 0.000000235 29 6 -0.000000298 -0.000002275 0.000000594 30 6 -0.000000253 -0.000001754 0.000000388 31 6 -0.000000469 -0.000003213 0.000000507 32 1 0.000000370 0.000002811 -0.000000710 33 1 0.000000335 0.000001856 0.000000793 34 1 0.000000105 0.000001020 -0.000000584 35 1 0.000000243 0.000001124 0.000001062 36 1 0.000000031 0.000000040 0.000000432 37 1 -0.000000251 -0.000001028 -0.000001385 38 1 -0.000000338 -0.000001930 -0.000001056 39 1 -0.000000451 -0.000002883 -0.000000660 40 1 -0.000000295 -0.000002398 0.000001099 41 1 -0.000000188 -0.000001449 0.000000705 42 1 0.000000157 0.000000822 0.000000448 43 1 0.000000086 0.000000764 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 127 DE= 9.09D-13 DEPred=-8.83D-12 R=-1.03D-01 Trust test=-1.03D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00171 0.00224 0.00356 0.00797 Eigenvalues --- 0.00896 0.01418 0.01575 0.01590 0.01744 Eigenvalues --- 0.01819 0.01893 0.01999 0.02021 0.02084 Eigenvalues --- 0.02102 0.02113 0.02150 0.02163 0.02187 Eigenvalues --- 0.02206 0.02219 0.02245 0.02270 0.02395 Eigenvalues --- 0.02455 0.02527 0.02558 0.02573 0.02857 Eigenvalues --- 0.03191 0.03656 0.04048 0.04922 0.05744 Eigenvalues --- 0.05786 0.05929 0.06484 0.06660 0.07420 Eigenvalues --- 0.07546 0.07977 0.08926 0.09633 0.12098 Eigenvalues --- 0.12898 0.13592 0.15736 0.15905 0.15983 Eigenvalues --- 0.15998 0.16004 0.16012 0.16068 0.16208 Eigenvalues --- 0.16421 0.17074 0.18140 0.19089 0.21100 Eigenvalues --- 0.21975 0.22306 0.22727 0.22830 0.23701 Eigenvalues --- 0.23903 0.24242 0.24682 0.24865 0.24904 Eigenvalues --- 0.25135 0.25868 0.27131 0.27871 0.28186 Eigenvalues --- 0.29114 0.30108 0.30978 0.31778 0.32484 Eigenvalues --- 0.33264 0.34090 0.34380 0.34687 0.35001 Eigenvalues --- 0.35038 0.35231 0.35296 0.35387 0.35428 Eigenvalues --- 0.35471 0.35595 0.35664 0.35764 0.35933 Eigenvalues --- 0.36132 0.36416 0.37510 0.40161 0.42236 Eigenvalues --- 0.42555 0.43649 0.45625 0.45827 0.46123 Eigenvalues --- 0.46581 0.47586 0.47717 0.48223 0.49735 Eigenvalues --- 0.50139 0.51743 0.52024 0.52218 0.53665 Eigenvalues --- 0.54683 0.55437 0.56801 0.59113 0.61597 Eigenvalues --- 0.64987 0.67462 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.55393581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51188 0.48812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 0.00000 -0.00000 0.00000 -0.00000 -0.11292 D76 3.01543 -0.00000 -0.00000 0.00000 -0.00000 3.01543 D77 1.20663 0.00000 -0.00000 0.00000 -0.00000 1.20663 D78 -1.94820 -0.00000 -0.00000 0.00000 -0.00000 -1.94821 D79 -2.73020 0.00000 -0.00000 0.00000 -0.00000 -2.73020 D80 0.39816 -0.00000 -0.00000 0.00000 -0.00000 0.39815 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05909 0.00000 0.00001 0.00000 0.00001 -3.05908 D86 0.08382 0.00000 0.00001 0.00000 0.00001 0.08382 D87 0.08875 0.00000 0.00001 0.00000 0.00001 0.08876 D88 -3.05153 0.00000 0.00001 0.00000 0.00001 -3.05152 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 0.00000 0.01191 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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=-4.544966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646333 5.301162 7.296631 2 9 0 -1.111851 7.921420 3.842696 3 9 0 3.888670 9.620260 3.883434 4 8 0 3.115073 5.624582 4.903697 5 1 0 3.257116 5.387646 3.965586 6 7 0 5.256358 7.457098 0.950229 7 7 0 4.349500 6.053185 2.457965 8 7 0 4.951253 7.088497 3.082103 9 7 0 2.054182 7.542690 8.479313 10 7 0 -0.390744 9.413263 15.446695 11 6 0 4.555720 6.320176 1.180935 12 6 0 5.483449 7.914711 2.169795 13 6 0 4.939471 7.173638 4.534501 14 6 0 3.539699 6.927061 5.063235 15 6 0 2.419467 8.005469 4.927339 16 6 0 1.063557 7.509379 4.595173 17 6 0 0.117147 8.360201 4.154971 18 6 0 0.345677 9.791524 4.256679 19 6 0 1.633321 10.180032 4.202790 20 6 0 2.658836 9.344520 4.365250 21 6 0 3.075376 7.577887 6.296565 22 6 0 2.296024 6.917897 7.364739 23 6 0 1.008638 5.522745 8.872128 24 6 0 1.323600 6.765066 9.351144 25 6 0 0.953261 7.318337 10.667590 26 6 0 0.296746 6.535727 11.627009 27 6 0 -0.052151 7.069650 12.857121 28 6 0 0.257850 8.404608 13.144283 29 6 0 0.916762 9.196112 12.197394 30 6 0 1.259988 8.651466 10.969012 31 6 0 -0.101453 8.963276 14.419633 32 1 0 4.187694 5.672912 0.398140 33 1 0 6.011197 8.818554 2.437657 34 1 0 0.834430 6.458578 4.722420 35 1 0 -0.485725 10.427501 4.555543 36 1 0 3.702616 8.371876 6.689583 37 1 0 0.444457 4.734121 9.347976 38 1 0 0.058177 5.498453 11.419050 39 1 0 -0.559726 6.460543 13.596415 40 1 0 1.154570 10.228805 12.426610 41 1 0 1.769768 9.255034 10.227712 42 1 0 5.325963 8.148609 4.820317 43 1 0 5.584706 6.391729 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701075 5.052028 4.280260 0.977940 0.000000 6 N 7.612960 7.009712 3.892754 4.855217 4.167971 7 N 5.593329 5.935835 3.868895 2.772925 1.977161 8 N 5.646176 6.167130 2.860252 2.972004 2.558034 9 N 2.567007 5.627203 5.366912 4.194003 5.144414 10 N 9.353214 11.721706 12.331474 11.738811 12.701510 11 C 6.848697 6.462996 4.317292 4.051946 3.210960 12 C 6.916541 6.804162 2.896339 4.281135 3.816737 13 C 4.688314 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911671 15 C 3.677575 3.695095 2.419885 2.480534 2.911979 16 C 3.537474 2.338462 3.597728 2.802921 3.116060 17 C 4.643938 1.341820 3.985707 4.126956 4.327973 18 C 5.576411 2.406877 3.566712 5.044957 5.287281 19 C 5.777143 3.573089 2.345619 4.841382 5.065563 20 C 5.095772 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002546 4.686019 2.898316 3.849624 23 C 1.714043 5.961988 7.069036 4.493983 5.398894 24 C 2.543265 6.132828 6.680387 4.928475 5.885576 25 C 3.989074 7.155947 7.742108 6.384724 7.345214 26 C 4.700821 8.031178 9.076300 7.346842 8.293328 27 C 6.077125 9.116377 10.127326 8.681963 9.635340 28 C 6.764192 9.414301 10.021176 9.154208 10.116626 29 C 6.302411 8.691437 8.839347 8.413466 9.367194 30 C 4.985998 7.546056 7.619314 7.027902 7.980540 31 C 8.197743 10.676046 11.285574 10.585176 11.547823 32 H 7.361106 6.708647 5.274301 4.631727 3.697840 33 H 7.418471 7.315518 2.690376 4.966925 4.657323 34 H 2.936896 2.588790 4.475322 2.435106 2.754831 35 H 6.191816 2.679668 4.498744 6.012902 6.305318 36 H 3.745142 5.611307 3.076939 3.328997 4.065004 37 H 2.444189 6.548976 8.099270 5.260868 6.108049 38 H 4.422161 8.039956 9.404652 7.197941 8.111696 39 H 6.774816 9.877957 11.140648 9.474509 10.415001 40 H 7.130230 9.173018 8.990633 9.035301 9.972284 41 H 4.923371 7.130966 6.698731 6.582945 7.508869 42 H 5.270650 6.515582 2.260380 3.356441 3.554379 43 H 4.715429 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680048 14.229095 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595475 13 C 3.609401 2.432177 1.454939 4.901290 12.349215 14 C 4.488282 2.864763 2.437915 3.775626 11.377427 15 C 4.915899 3.692458 3.264303 3.600572 10.978890 16 C 5.555892 4.181576 4.192935 4.008614 11.112844 17 C 6.123517 5.110280 5.112422 4.808364 11.352089 18 C 6.363721 5.765513 5.467843 5.080047 11.220600 19 C 5.578523 5.239552 4.671423 5.041958 11.450335 20 C 4.687415 4.162808 3.462843 4.531855 11.493611 21 C 5.775343 4.322379 3.753823 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308169 7.766553 24 C 9.301660 7.561664 7.250196 1.377874 6.863503 25 C 10.628406 8.974018 8.577668 2.459861 5.388405 26 C 11.808486 10.036386 9.746046 3.743067 4.831445 27 C 13.042410 11.337997 10.981137 4.881148 3.508998 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180106 10.794357 10.188606 4.225122 3.509229 30 C 10.852351 9.419876 8.847126 2.838790 4.832691 31 C 14.573934 13.090497 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333990 14.511155 34 H 5.897450 4.200930 4.476122 4.096015 11.191126 35 H 7.402236 6.849370 6.548336 5.492653 10.938688 36 H 6.015906 4.868406 4.027415 2.570606 9.722505 37 H 10.054410 8.028794 8.069415 3.351693 7.732160 38 H 11.851312 9.951092 9.796689 4.099389 5.634642 39 H 13.955142 12.179142 11.887639 5.847075 3.488646 40 H 12.498574 11.270193 10.563908 4.858567 3.489129 41 H 10.072765 8.790667 8.116370 2.463719 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132601 43 H 4.146392 2.796502 2.086430 5.127199 12.455662 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682664 1.560882 0.000000 16 C 5.026572 5.057885 3.890901 2.586398 1.481530 17 C 5.719049 5.739040 4.980641 3.820039 2.454194 18 C 6.263778 5.854418 5.294663 4.365485 2.817868 19 C 5.707058 4.907976 4.480966 3.867358 2.423163 20 C 4.783795 3.852638 3.153200 2.665935 1.471835 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783936 4.869879 24 C 8.797547 8.378413 6.036680 4.829441 4.723301 25 C 10.196600 9.648357 7.316119 6.184784 5.964260 26 C 11.282987 10.873932 8.500913 7.331645 7.179950 27 C 12.574876 12.065485 9.705314 8.582912 8.358594 28 C 12.881701 12.164961 9.877308 8.846299 8.505884 29 C 11.953049 11.092762 8.887774 7.932504 7.518607 30 C 10.587880 9.788087 7.558142 6.561163 6.185751 31 C 14.280699 13.503671 11.239642 10.244332 9.867932 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080371 2.872472 4.071819 4.445238 34 H 5.138995 5.499963 4.171090 2.766606 2.224232 35 H 7.326272 6.901952 6.326201 5.358626 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329195 7.023243 5.722632 5.843323 38 H 11.212588 10.991843 8.604086 7.386359 7.348683 39 H 13.428761 13.007775 10.623933 9.478295 9.295981 40 H 12.381858 11.370861 9.270648 8.414847 7.923525 41 H 9.910555 8.973178 6.840459 5.934976 5.484294 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637935 2.650373 22 C 3.088579 4.138884 4.660646 4.591146 3.875186 23 C 4.716150 5.576512 6.321737 6.624444 6.135231 24 C 4.820880 5.567782 6.005776 6.185746 5.770231 25 C 6.076422 6.648216 6.898231 7.102493 6.836219 26 C 7.140218 7.693655 8.057566 8.377734 8.136457 27 C 8.348529 8.798954 9.029643 9.349477 9.199801 28 C 8.633532 8.990523 8.995596 9.219237 9.149840 29 C 7.788477 8.125189 7.983458 8.086732 8.024918 30 C 6.478330 6.915351 6.869579 6.946772 6.785777 31 C 9.999553 10.284686 10.206446 10.434261 10.433367 32 H 5.545082 6.156676 6.827326 6.427621 5.617480 33 H 5.554093 6.156222 6.029396 4.912749 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390898 4.382175 3.706149 2.727276 37 H 5.538454 6.342152 7.176934 7.585794 7.140505 38 H 7.184700 7.807684 8.355398 8.744865 8.444628 39 H 9.206381 9.654415 9.957201 10.338483 10.192686 40 H 8.290655 8.543298 8.221514 8.237887 8.248048 41 H 5.938984 6.356891 6.161906 6.097042 5.930169 42 H 4.315948 5.255399 5.274476 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955751 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463198 10.891767 33 H 5.004945 6.456868 8.791494 8.601551 9.775744 34 H 2.958483 3.054355 4.257488 4.664580 6.008190 35 H 4.881896 5.286496 6.702437 6.299593 7.006761 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843575 2.718599 2.735295 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949411 6.155288 5.899376 4.635143 3.406684 41 H 4.468932 3.733064 4.043131 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348501 43 H 3.087604 4.117347 6.093126 6.141648 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615065 12.741049 11.366027 33 H 11.059406 12.181464 12.161586 11.015819 9.766572 34 H 6.925923 8.205656 8.662982 7.960911 6.633986 35 H 8.109489 8.965453 8.855024 7.866459 6.880000 36 H 6.272924 7.337069 7.316463 6.227064 4.935394 37 H 2.908882 4.244456 5.283866 5.315225 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615420 9.730286 9.748831 8.657920 7.388604 43 H 8.523301 9.739207 9.983621 9.070107 7.753134 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059092 5.528205 6.130949 0.000000 35 H 9.979574 7.856905 7.020267 4.186049 0.000000 36 H 8.635644 6.863087 4.858801 3.969500 5.130490 37 H 6.626120 9.746421 9.768505 4.951929 7.499815 38 H 4.586281 11.770463 11.275058 6.809498 8.467531 39 H 2.674206 14.048232 13.162641 8.982842 9.873176 40 H 2.674191 13.215146 11.196196 8.583219 8.042621 41 H 4.599868 10.737712 8.880608 6.245259 6.215741 42 H 11.057458 5.194264 2.568160 4.799964 6.248134 43 H 11.346100 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626187 2.241152 0.000000 39 H 8.338170 4.694480 2.459337 0.000000 40 H 6.546312 6.338280 4.959182 4.301983 0.000000 41 H 4.127254 4.792602 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849642 10.700971 8.920954 43 H 3.241992 6.968884 8.559644 10.612449 9.504714 41 42 43 41 H 0.000000 42 H 6.565868 0.000000 43 H 7.118322 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965257328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000007 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2477 1743. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 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 -0.000000078 -0.000000152 -0.000001076 2 9 0.000000175 0.000001469 -0.000000059 3 9 0.000000215 0.000001293 0.000000991 4 8 0.000000101 0.000000856 -0.000000777 5 1 0.000000127 0.000001279 -0.000000888 6 7 0.000000401 0.000002575 0.000000152 7 7 0.000000225 0.000001865 -0.000000530 8 7 0.000000271 0.000001605 0.000000009 9 7 -0.000000126 -0.000000675 -0.000000048 10 7 -0.000000501 -0.000003689 0.000000616 11 6 0.000000381 0.000002543 -0.000000401 12 6 0.000000271 0.000001963 0.000000217 13 6 0.000000159 0.000000967 -0.000000002 14 6 0.000000012 0.000000723 -0.000000156 15 6 0.000000158 0.000000978 0.000000113 16 6 0.000000204 0.000001051 -0.000000092 17 6 0.000000210 0.000001175 0.000000249 18 6 0.000000199 0.000001279 0.000000819 19 6 0.000000350 0.000001337 0.000001117 20 6 0.000000211 0.000000939 0.000000884 21 6 0.000000055 0.000000225 0.000000025 22 6 -0.000000041 -0.000000222 -0.000000283 23 6 -0.000000177 -0.000000845 -0.000001002 24 6 -0.000000181 -0.000001024 -0.000000368 25 6 -0.000000251 -0.000001634 -0.000000193 26 6 -0.000000346 -0.000002018 -0.000000641 27 6 -0.000000474 -0.000002721 -0.000000430 28 6 -0.000000355 -0.000002713 0.000000164 29 6 -0.000000186 -0.000002229 0.000000502 30 6 -0.000000199 -0.000001797 0.000000413 31 6 -0.000000520 -0.000003186 0.000000688 32 1 0.000000362 0.000002819 -0.000000692 33 1 0.000000326 0.000001841 0.000000809 34 1 0.000000107 0.000001051 -0.000000595 35 1 0.000000212 0.000001112 0.000001086 36 1 0.000000018 0.000000030 0.000000457 37 1 -0.000000244 -0.000001023 -0.000001373 38 1 -0.000000377 -0.000001902 -0.000001061 39 1 -0.000000505 -0.000002858 -0.000000658 40 1 -0.000000266 -0.000002403 0.000001136 41 1 -0.000000151 -0.000001473 0.000000735 42 1 0.000000145 0.000000819 0.000000451 43 1 0.000000086 0.000000770 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000045 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 128 DE= 2.64D-11 DEPred=-4.54D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00163 0.00257 0.00444 0.00797 Eigenvalues --- 0.01157 0.01517 0.01580 0.01687 0.01760 Eigenvalues --- 0.01819 0.01895 0.02010 0.02031 0.02087 Eigenvalues --- 0.02114 0.02124 0.02150 0.02166 0.02188 Eigenvalues --- 0.02206 0.02220 0.02256 0.02268 0.02422 Eigenvalues --- 0.02481 0.02523 0.02574 0.02611 0.02904 Eigenvalues --- 0.03251 0.03583 0.04299 0.05173 0.05764 Eigenvalues --- 0.05860 0.05949 0.06468 0.06689 0.07457 Eigenvalues --- 0.07905 0.08009 0.09081 0.10300 0.12319 Eigenvalues --- 0.12942 0.14112 0.15795 0.15928 0.15990 Eigenvalues --- 0.16004 0.16015 0.16039 0.16085 0.16285 Eigenvalues --- 0.16544 0.17338 0.18192 0.19474 0.21095 Eigenvalues --- 0.21981 0.22445 0.22769 0.22824 0.23729 Eigenvalues --- 0.23926 0.24264 0.24757 0.24868 0.25057 Eigenvalues --- 0.25200 0.25918 0.27133 0.27884 0.28668 Eigenvalues --- 0.29081 0.30113 0.31117 0.31924 0.32694 Eigenvalues --- 0.33267 0.34146 0.34401 0.34682 0.35002 Eigenvalues --- 0.35023 0.35225 0.35330 0.35388 0.35433 Eigenvalues --- 0.35474 0.35601 0.35696 0.35771 0.35934 Eigenvalues --- 0.36129 0.36364 0.37670 0.40182 0.42244 Eigenvalues --- 0.42557 0.43814 0.45826 0.46049 0.46387 Eigenvalues --- 0.47025 0.47650 0.48147 0.48558 0.49909 Eigenvalues --- 0.50325 0.51759 0.52044 0.52294 0.54036 Eigenvalues --- 0.55262 0.56333 0.57427 0.59418 0.62641 Eigenvalues --- 0.65462 0.68362 1.29905 Eigenvalue 1 is 6.51D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49740 0.49596 0.47049 0.46904 -0.08858 D25 D23 D19 D83 D92 1 -0.08668 -0.08175 0.07051 0.06393 0.06050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.56730233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46924 0.53076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 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-0.00000 3.06663 D55 -2.48407 0.00000 0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 0.00000 -0.00001 -0.00001 1.22964 D58 -2.04924 0.00000 0.00000 -0.00001 -0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01191 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.409053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646325 5.301166 7.296629 2 9 0 -1.111850 7.921413 3.842682 3 9 0 3.888669 9.620262 3.883438 4 8 0 3.115073 5.624583 4.903699 5 1 0 3.257119 5.387645 3.965590 6 7 0 5.256359 7.457100 0.950231 7 7 0 4.349505 6.053184 2.457969 8 7 0 4.951253 7.088499 3.082106 9 7 0 2.054180 7.542691 8.479314 10 7 0 -0.390733 9.413259 15.446703 11 6 0 4.555725 6.320175 1.180939 12 6 0 5.483446 7.914715 2.169797 13 6 0 4.939470 7.173641 4.534504 14 6 0 3.539698 6.927062 5.063237 15 6 0 2.419465 8.005470 4.927337 16 6 0 1.063556 7.509378 4.595170 17 6 0 0.117147 8.360196 4.154960 18 6 0 0.345674 9.791520 4.256663 19 6 0 1.633318 10.180030 4.202780 20 6 0 2.658832 9.344520 4.365248 21 6 0 3.075372 7.577889 6.296565 22 6 0 2.296020 6.917899 7.364739 23 6 0 1.008632 5.522748 8.872127 24 6 0 1.323597 6.765068 9.351144 25 6 0 0.953261 7.318338 10.667592 26 6 0 0.296740 6.535729 11.627008 27 6 0 -0.052154 7.069651 12.857121 28 6 0 0.257856 8.404606 13.144287 29 6 0 0.916773 9.196109 12.197401 30 6 0 1.259996 8.651463 10.969018 31 6 0 -0.101444 8.963273 14.419639 32 1 0 4.187703 5.672908 0.398144 33 1 0 6.011190 8.818560 2.437659 34 1 0 0.834430 6.458576 4.722419 35 1 0 -0.485732 10.427496 4.555519 36 1 0 3.702610 8.371879 6.689583 37 1 0 0.444451 4.734125 9.347975 38 1 0 0.058165 5.498457 11.419046 39 1 0 -0.559733 6.460545 13.596413 40 1 0 1.154588 10.228799 12.426620 41 1 0 1.769780 9.255031 10.227720 42 1 0 5.325960 8.148612 4.820320 43 1 0 5.584705 6.391732 4.943945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826292 4.926263 4.195811 0.000000 5 H 3.701075 5.052027 4.280262 0.977940 0.000000 6 N 7.612959 7.009703 3.892756 4.855217 4.167971 7 N 5.593330 5.935833 3.868899 2.772926 1.977162 8 N 5.646177 6.167126 2.860252 2.972005 2.558034 9 N 2.567007 5.627213 5.366910 4.194002 5.144414 10 N 9.353214 11.721728 12.331472 11.738810 12.701509 11 C 6.848697 6.462991 4.317296 4.051947 3.210961 12 C 6.916541 6.804155 2.896338 4.281135 3.816737 13 C 4.688315 6.136470 2.741172 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379206 1.911670 15 C 3.677573 3.695095 2.419884 2.480535 2.911980 16 C 3.537471 2.338462 3.597729 2.802920 3.116061 17 C 4.643936 1.341820 3.985708 4.126955 4.327973 18 C 5.576411 2.406877 3.566712 5.044957 5.287281 19 C 5.777143 3.573090 2.345619 4.841383 5.065564 20 C 5.095770 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002550 4.686016 2.898315 3.849624 23 C 1.714043 5.961992 7.069034 4.493982 5.398893 24 C 2.543265 6.132837 6.680384 4.928474 5.885576 25 C 3.989074 7.155960 7.742106 6.384723 7.345214 26 C 4.700821 8.031188 9.076297 7.346841 8.293327 27 C 6.077125 9.116390 10.127324 8.681962 9.635339 28 C 6.764192 9.414320 10.021175 9.154207 10.116626 29 C 6.302412 8.691460 8.839346 8.413465 9.367194 30 C 4.985999 7.546077 7.619313 7.027902 7.980540 31 C 8.197743 10.676067 11.285573 10.585175 11.547822 32 H 7.361106 6.708642 5.274305 4.631727 3.697841 33 H 7.418470 7.315509 2.690372 4.966925 4.657323 34 H 2.936891 2.588790 4.475323 2.435106 2.754833 35 H 6.191818 2.679667 4.498744 6.012903 6.305319 36 H 3.745142 5.611309 3.076935 3.328997 4.065004 37 H 2.444189 6.548979 8.099267 5.260867 6.108049 38 H 4.422161 8.039959 9.404649 7.197940 8.111696 39 H 6.774816 9.877967 11.140645 9.474508 10.415001 40 H 7.130231 9.173045 8.990632 9.035300 9.972284 41 H 4.923371 7.130991 6.698730 6.582944 7.508869 42 H 5.270651 6.515581 2.260378 3.356441 3.554378 43 H 4.715431 6.956763 3.797975 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142408 0.000000 10 N 15.680047 14.229096 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190846 14.595473 13 C 3.609401 2.432176 1.454939 4.901288 12.349212 14 C 4.488282 2.864764 2.437915 3.775625 11.377426 15 C 4.915898 3.692460 3.264302 3.600574 10.978894 16 C 5.555889 4.181577 4.192933 4.008618 11.112852 17 C 6.123510 5.110278 5.112418 4.808373 11.352107 18 C 6.363712 5.765511 5.467839 5.080059 11.220622 19 C 5.578517 5.239552 4.671421 5.041966 11.450350 20 C 4.687412 4.162809 3.462842 4.531857 11.493616 21 C 5.775342 4.322379 3.753822 2.410076 9.955274 22 C 7.085214 5.388964 5.041856 1.300434 8.874885 23 C 9.194635 7.251497 7.177756 2.308169 7.766553 24 C 9.301659 7.561665 7.250196 1.377874 6.863503 25 C 10.628405 8.974018 8.577667 2.459861 5.388406 26 C 11.808485 10.036386 9.746046 3.743067 4.831445 27 C 13.042410 11.337997 10.981137 4.881148 3.508998 28 C 13.212789 11.681960 11.180680 5.072638 2.595990 29 C 12.180106 10.794358 10.188604 4.225122 3.509229 30 C 10.852350 9.419877 8.847125 2.838790 4.832691 31 C 14.573934 13.090497 12.553254 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168222 33 H 2.153088 3.226285 2.128824 7.333987 14.511151 34 H 5.897449 4.200932 4.476122 4.096017 11.191132 35 H 7.402226 6.849368 6.548332 5.492669 10.938720 36 H 6.015905 4.868407 4.027414 2.570605 9.722503 37 H 10.054409 8.028795 8.069415 3.351693 7.732161 38 H 11.851312 9.951092 9.796689 4.099390 5.634643 39 H 13.955141 12.179143 11.887639 5.847075 3.488646 40 H 12.498573 11.270194 10.563905 4.858567 3.489129 41 H 10.072764 8.790667 8.116368 2.463719 5.650720 42 H 3.932000 3.305297 2.070177 4.945697 12.132597 43 H 4.146392 2.796500 2.086430 5.127197 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123136 2.682664 1.560883 0.000000 16 C 5.026571 5.057881 3.890901 2.586398 1.481530 17 C 5.719044 5.739033 4.980640 3.820039 2.454193 18 C 6.263772 5.854409 5.294662 4.365485 2.817868 19 C 5.707055 4.907969 4.480966 3.867360 2.423164 20 C 4.783794 3.852634 3.153200 2.665936 1.471834 21 C 5.472013 4.789832 2.596755 1.469787 1.577284 22 C 6.610819 6.175820 3.881168 2.616053 2.671886 23 C 8.507181 8.406348 6.082097 4.783935 4.869879 24 C 8.797548 8.378411 6.036679 4.829441 4.723303 25 C 10.196601 9.648355 7.316117 6.184784 5.964262 26 C 11.282987 10.873931 8.500912 7.331645 7.179951 27 C 12.574876 12.065484 9.705312 8.582911 8.358596 28 C 12.881702 12.164959 9.877305 8.846299 8.505888 29 C 11.953050 11.092759 8.887770 7.932503 7.518612 30 C 10.587881 9.788085 7.558139 6.561162 6.185756 31 C 14.280699 13.503670 11.239639 10.244332 9.867936 32 H 1.080353 3.137420 4.463947 4.874003 5.392690 33 H 3.152722 1.080370 2.872473 4.071817 4.445234 34 H 5.138996 5.499961 4.171089 2.766606 2.224232 35 H 7.326265 6.901943 6.326202 5.358628 3.800608 36 H 5.939904 4.879430 2.758617 2.181522 2.210482 37 H 9.280011 9.329194 7.023243 5.722631 5.843322 38 H 11.212588 10.991842 8.604087 7.386359 7.348683 39 H 13.428761 13.007774 10.623933 9.478295 9.295982 40 H 12.381859 11.370858 9.270643 8.414846 7.923531 41 H 9.910556 8.973175 6.840455 5.934975 5.484300 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166327 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063571 3.637938 2.650373 22 C 3.088580 4.138888 4.660652 4.591150 3.875186 23 C 4.716150 5.576515 6.321742 6.624448 6.135231 24 C 4.820883 5.567791 6.005787 6.185754 5.770233 25 C 6.076427 6.648227 6.898245 7.102503 6.836222 26 C 7.140221 7.693663 8.057578 8.377741 8.136458 27 C 8.348534 8.798965 9.029657 9.349486 9.199804 28 C 8.633539 8.990538 8.995616 9.219250 9.149845 29 C 7.788487 8.125208 7.983481 8.086748 8.024925 30 C 6.478340 6.915369 6.869601 6.946787 6.785783 31 C 9.999562 10.284703 10.206467 10.434275 10.433372 32 H 5.545082 6.156672 6.827321 6.427619 5.617480 33 H 5.554088 6.156214 6.029386 4.912740 3.902632 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390900 4.382179 3.706153 2.727276 37 H 5.538454 6.342155 7.176939 7.585797 7.140504 38 H 7.184700 7.807687 8.355404 8.744869 8.444628 39 H 9.206384 9.654423 9.957213 10.338491 10.192688 40 H 8.290667 8.543320 8.221542 8.237906 8.248056 41 H 5.938996 6.356912 6.161932 6.097060 5.930177 42 H 4.315947 5.255398 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955751 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463199 10.891768 33 H 5.004942 6.456866 8.791492 8.601548 9.775741 34 H 2.958482 3.054354 4.257487 4.664582 6.008193 35 H 4.881902 5.286505 6.702446 6.299609 7.006782 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843575 2.718599 2.735295 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949411 6.155288 5.899377 4.635143 3.406685 41 H 4.468932 3.733064 4.043131 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201731 7.348499 43 H 3.087605 4.117347 6.093126 6.141647 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915177 13.234553 13.615066 12.741051 11.366029 33 H 11.059403 12.181462 12.161583 11.015815 9.766568 34 H 6.925924 8.205658 8.662986 7.960918 6.633992 35 H 8.109506 8.965473 8.855052 7.866492 6.880031 36 H 6.272924 7.337069 7.316461 6.227062 4.935392 37 H 2.908882 4.244456 5.283866 5.315225 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615419 9.730284 9.748827 8.657915 7.388599 43 H 8.523300 9.739205 9.983616 9.070101 7.753128 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059097 5.528206 6.130946 0.000000 35 H 9.979604 7.856899 7.020256 4.186049 0.000000 36 H 8.635643 6.863087 4.858798 3.969499 5.130497 37 H 6.626121 9.746421 9.768503 4.951927 7.499823 38 H 4.586282 11.770463 11.275057 6.809496 8.467541 39 H 2.674206 14.048232 13.162639 8.982843 9.873194 40 H 2.674191 13.215149 11.196191 8.583228 8.042659 41 H 4.599868 10.737714 8.880603 6.245268 6.215776 42 H 11.057455 5.194264 2.568160 4.799963 6.248135 43 H 11.346096 4.809639 3.514662 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626187 2.241151 0.000000 39 H 8.338170 4.694480 2.459337 0.000000 40 H 6.546309 6.338281 4.959182 4.301983 0.000000 41 H 4.127251 4.792603 4.296595 4.958214 2.482307 42 H 2.485811 7.482480 8.849642 10.700970 8.920948 43 H 3.241993 6.968885 8.559645 10.612449 9.504707 41 42 43 41 H 0.000000 42 H 6.565862 0.000000 43 H 7.118315 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963533806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2410 1965. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000103 -0.000000179 -0.000001013 2 9 0.000000244 0.000001456 -0.000000059 3 9 0.000000249 0.000001270 0.000001016 4 8 0.000000071 0.000000792 -0.000000844 5 1 0.000000105 0.000001270 -0.000000914 6 7 0.000000353 0.000002507 0.000000170 7 7 0.000000265 0.000001928 -0.000000554 8 7 0.000000223 0.000001603 -0.000000049 9 7 -0.000000144 -0.000000680 0.000000001 10 7 -0.000000512 -0.000003698 0.000000645 11 6 0.000000297 0.000002419 -0.000000446 12 6 0.000000361 0.000002023 0.000000442 13 6 0.000000151 0.000000955 -0.000000010 14 6 0.000000138 0.000000929 -0.000000241 15 6 0.000000126 0.000000748 0.000000223 16 6 0.000000114 0.000001064 -0.000000137 17 6 0.000000166 0.000001318 0.000000179 18 6 0.000000293 0.000001249 0.000000868 19 6 0.000000212 0.000001077 0.000001128 20 6 0.000000258 0.000001286 0.000000761 21 6 0.000000078 0.000000254 0.000000131 22 6 -0.000000076 -0.000000212 -0.000000305 23 6 -0.000000189 -0.000000809 -0.000000974 24 6 -0.000000174 -0.000001076 -0.000000447 25 6 -0.000000241 -0.000001618 -0.000000210 26 6 -0.000000342 -0.000002020 -0.000000569 27 6 -0.000000384 -0.000002476 -0.000000357 28 6 -0.000000394 -0.000002689 0.000000264 29 6 -0.000000348 -0.000002351 0.000000700 30 6 -0.000000239 -0.000001777 0.000000420 31 6 -0.000000402 -0.000003296 0.000000349 32 1 0.000000362 0.000002815 -0.000000730 33 1 0.000000335 0.000001871 0.000000790 34 1 0.000000103 0.000000971 -0.000000587 35 1 0.000000249 0.000001124 0.000001104 36 1 0.000000052 0.000000072 0.000000440 37 1 -0.000000245 -0.000001029 -0.000001379 38 1 -0.000000359 -0.000001944 -0.000001066 39 1 -0.000000466 -0.000002875 -0.000000686 40 1 -0.000000281 -0.000002419 0.000001093 41 1 -0.000000160 -0.000001451 0.000000702 42 1 0.000000161 0.000000837 0.000000455 43 1 0.000000089 0.000000759 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000024 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 129 DE= 1.00D-11 DEPred=-3.41D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00019 0.00163 0.00265 0.00389 0.00792 Eigenvalues --- 0.01130 0.01503 0.01585 0.01655 0.01759 Eigenvalues --- 0.01819 0.01895 0.02006 0.02024 0.02082 Eigenvalues --- 0.02112 0.02119 0.02149 0.02163 0.02187 Eigenvalues --- 0.02206 0.02218 0.02245 0.02267 0.02400 Eigenvalues --- 0.02472 0.02526 0.02567 0.02579 0.02876 Eigenvalues --- 0.03238 0.03532 0.04213 0.05174 0.05733 Eigenvalues --- 0.05856 0.05930 0.06471 0.06685 0.07457 Eigenvalues --- 0.07892 0.07979 0.09080 0.10192 0.12283 Eigenvalues --- 0.12930 0.14003 0.15761 0.15918 0.15989 Eigenvalues --- 0.16004 0.16008 0.16016 0.16073 0.16244 Eigenvalues --- 0.16487 0.17213 0.18144 0.19283 0.21090 Eigenvalues --- 0.21980 0.22358 0.22756 0.22821 0.23714 Eigenvalues --- 0.23920 0.24262 0.24731 0.24852 0.24879 Eigenvalues --- 0.25149 0.25891 0.27129 0.27882 0.28626 Eigenvalues --- 0.29089 0.30102 0.30997 0.31917 0.32673 Eigenvalues --- 0.33264 0.34113 0.34395 0.34685 0.35002 Eigenvalues --- 0.35010 0.35187 0.35278 0.35378 0.35430 Eigenvalues --- 0.35472 0.35600 0.35674 0.35764 0.35927 Eigenvalues --- 0.36124 0.36366 0.37659 0.40179 0.42264 Eigenvalues --- 0.42555 0.43735 0.45827 0.45843 0.46188 Eigenvalues --- 0.46668 0.47604 0.47953 0.48332 0.49908 Eigenvalues --- 0.50238 0.51752 0.52047 0.52130 0.53717 Eigenvalues --- 0.54678 0.55474 0.56964 0.58978 0.61724 Eigenvalues --- 0.65015 0.67577 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.56082925D-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: 0.99832 0.00168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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D55 -2.48407 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00001 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 0.00000 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D92 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000013 0.000004 NO Predicted change in Energy=-2.139137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646342 5.301158 7.296633 2 9 0 -1.111853 7.921424 3.842711 3 9 0 3.888669 9.620259 3.883430 4 8 0 3.115075 5.624581 4.903695 5 1 0 3.257114 5.387646 3.965584 6 7 0 5.256355 7.457099 0.950225 7 7 0 4.349496 6.053186 2.457962 8 7 0 4.951252 7.088496 3.082100 9 7 0 2.054184 7.542688 8.479312 10 7 0 -0.390756 9.413269 15.446688 11 6 0 4.555715 6.320178 1.180932 12 6 0 5.483448 7.914710 2.169791 13 6 0 4.939473 7.173637 4.534498 14 6 0 3.539702 6.927060 5.063234 15 6 0 2.419470 8.005468 4.927340 16 6 0 1.063558 7.509380 4.595178 17 6 0 0.117147 8.360203 4.154982 18 6 0 0.345679 9.791526 4.256693 19 6 0 1.633323 10.180032 4.202800 20 6 0 2.658838 9.344520 4.365253 21 6 0 3.075381 7.577884 6.296566 22 6 0 2.296029 6.917894 7.364740 23 6 0 1.008645 5.522741 8.872129 24 6 0 1.323603 6.765064 9.351144 25 6 0 0.953261 7.318337 10.667588 26 6 0 0.296745 6.535727 11.627008 27 6 0 -0.052155 7.069652 12.857117 28 6 0 0.257845 8.404611 13.144278 29 6 0 0.916757 9.196114 12.197389 30 6 0 1.259986 8.651466 10.969009 31 6 0 -0.101462 8.963280 14.419626 32 1 0 4.187687 5.672915 0.398137 33 1 0 6.011198 8.818552 2.437653 34 1 0 0.834432 6.458578 4.722423 35 1 0 -0.485722 10.427502 4.555563 36 1 0 3.702621 8.371873 6.689584 37 1 0 0.444466 4.734117 9.347979 38 1 0 0.058178 5.498453 11.419050 39 1 0 -0.559731 6.460545 13.596411 40 1 0 1.154564 10.228807 12.426604 41 1 0 1.769767 9.255034 10.227709 42 1 0 5.325965 8.148607 4.820314 43 1 0 5.584708 6.391727 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826293 4.926266 4.195811 0.000000 5 H 3.701075 5.052030 4.280259 0.977940 0.000000 6 N 7.612961 7.009718 3.892752 4.855217 4.167971 7 N 5.593329 5.935838 3.868893 2.772925 1.977161 8 N 5.646176 6.167134 2.860251 2.972004 2.558034 9 N 2.567007 5.627193 5.366914 4.194003 5.144414 10 N 9.353214 11.721683 12.331474 11.738812 12.701510 11 C 6.848697 6.463001 4.317289 4.051946 3.210960 12 C 6.916542 6.804168 2.896338 4.281135 3.816737 13 C 4.688314 6.136473 2.741174 2.421634 2.518682 14 C 3.349096 4.910743 2.960918 1.379207 1.911671 15 C 3.677577 3.695095 2.419885 2.480534 2.911978 16 C 3.537477 2.338462 3.597728 2.802921 3.116060 17 C 4.643939 1.341820 3.985707 4.126957 4.327974 18 C 5.576412 2.406877 3.566712 5.044957 5.287282 19 C 5.777144 3.573089 2.345619 4.841382 5.065563 20 C 5.095774 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865424 3.264346 2.399387 3.203693 22 C 1.743722 5.002542 4.686021 2.898316 3.849624 23 C 1.714043 5.961983 7.069039 4.493983 5.398894 24 C 2.543265 6.132818 6.680388 4.928476 5.885576 25 C 3.989074 7.155932 7.742110 6.384725 7.345214 26 C 4.700821 8.031163 9.076301 7.346843 8.293328 27 C 6.077125 9.116359 10.127327 8.681964 9.635340 28 C 6.764192 9.414282 10.021177 9.154209 10.116626 29 C 6.302411 8.691418 8.839348 8.413467 9.367194 30 C 4.985998 7.546039 7.619315 7.027903 7.980539 31 C 8.197743 10.676025 11.285575 10.585177 11.547823 32 H 7.361107 6.708651 5.274297 4.631726 3.697840 33 H 7.418472 7.315524 2.690378 4.966925 4.657324 34 H 2.936900 2.588790 4.475321 2.435107 2.754831 35 H 6.191815 2.679669 4.498744 6.012902 6.305319 36 H 3.745142 5.611306 3.076943 3.328997 4.065004 37 H 2.444189 6.548972 8.099272 5.260868 6.108049 38 H 4.422161 8.039942 9.404654 7.197942 8.111697 39 H 6.774817 9.877939 11.140649 9.474510 10.415002 40 H 7.130230 9.172998 8.990633 9.035301 9.972283 41 H 4.923370 7.130950 6.698732 6.582945 7.508868 42 H 5.270650 6.515583 2.260382 3.356441 3.554379 43 H 4.715427 6.956767 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142410 0.000000 10 N 15.680048 14.229095 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595477 13 C 3.609401 2.432177 1.454939 4.901291 12.349218 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915900 3.692457 3.264303 3.600570 10.978886 16 C 5.555894 4.181576 4.192936 4.008609 11.112834 17 C 6.123522 5.110282 5.112425 4.808355 11.352072 18 C 6.363727 5.765515 5.467846 5.080036 11.220579 19 C 5.578527 5.239553 4.671425 5.041950 11.450321 20 C 4.687416 4.162807 3.462844 4.531852 11.493604 21 C 5.775344 4.322378 3.753823 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194637 7.251497 7.177756 2.308169 7.766553 24 C 9.301660 7.561664 7.250197 1.377874 6.863503 25 C 10.628406 8.974017 8.577669 2.459861 5.388405 26 C 11.808486 10.036386 9.746048 3.743067 4.831445 27 C 13.042411 11.337997 10.981139 4.881148 3.508998 28 C 13.212790 11.681959 11.180683 5.072638 2.595990 29 C 12.180106 10.794357 10.188607 4.225122 3.509229 30 C 10.852350 9.419876 8.847127 2.838790 4.832691 31 C 14.573934 13.090497 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333992 14.511157 34 H 5.897451 4.200929 4.476122 4.096011 11.191119 35 H 7.402243 6.849372 6.548339 5.492639 10.938660 36 H 6.015907 4.868406 4.027415 2.570607 9.722506 37 H 10.054410 8.028794 8.069415 3.351693 7.732161 38 H 11.851313 9.951092 9.796691 4.099390 5.634642 39 H 13.955142 12.179142 11.887641 5.847075 3.488646 40 H 12.498574 11.270193 10.563909 4.858566 3.489129 41 H 10.072764 8.790666 8.116370 2.463719 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132605 43 H 4.146392 2.796503 2.086430 5.127202 12.455668 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123139 2.682663 1.560881 0.000000 16 C 5.026573 5.057887 3.890902 2.586398 1.481530 17 C 5.719053 5.739045 4.980642 3.820039 2.454194 18 C 6.263782 5.854423 5.294663 4.365484 2.817868 19 C 5.707060 4.907980 4.480966 3.867357 2.423162 20 C 4.783795 3.852640 3.153200 2.665935 1.471835 21 C 5.472013 4.789834 2.596756 1.469787 1.577284 22 C 6.610819 6.175822 3.881169 2.616054 2.671885 23 C 8.507181 8.406350 6.082098 4.783936 4.869879 24 C 8.797547 8.378414 6.036682 4.829442 4.723300 25 C 10.196600 9.648358 7.316121 6.184785 5.964257 26 C 11.282987 10.873933 8.500915 7.331646 7.179947 27 C 12.574875 12.065487 9.705316 8.582912 8.358591 28 C 12.881701 12.164962 9.877311 8.846300 8.505881 29 C 11.953048 11.092763 8.887776 7.932504 7.518603 30 C 10.587879 9.788089 7.558144 6.561163 6.185748 31 C 14.280698 13.503673 11.239645 10.244333 9.867928 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080371 2.872472 4.071819 4.445240 34 H 5.138994 5.499964 4.171090 2.766607 2.224232 35 H 7.326277 6.901958 6.326201 5.358625 3.800606 36 H 5.939905 4.879433 2.758617 2.181523 2.210482 37 H 9.280011 9.329196 7.023243 5.722632 5.843323 38 H 11.212588 10.991844 8.604089 7.386360 7.348681 39 H 13.428761 13.007777 10.623936 9.478296 9.295978 40 H 12.381856 11.370862 9.270650 8.414847 7.923521 41 H 9.910553 8.973179 6.840461 5.934976 5.484290 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635686 3.734910 4.063565 3.637934 2.650373 22 C 3.088577 4.138880 4.660642 4.591142 3.875185 23 C 4.716149 5.576508 6.321732 6.624441 6.135231 24 C 4.820875 5.567774 6.005767 6.185740 5.770229 25 C 6.076415 6.648204 6.898217 7.102484 6.836215 26 C 7.140212 7.693643 8.057553 8.377724 8.136453 27 C 8.348522 8.798940 9.029627 9.349466 9.199797 28 C 8.633523 8.990507 8.995578 9.219225 9.149835 29 C 7.788468 8.125173 7.983439 8.086719 8.024913 30 C 6.478322 6.915337 6.869562 6.946761 6.785772 31 C 9.999544 10.284669 10.206426 10.434247 10.433361 32 H 5.545082 6.156679 6.827330 6.427623 5.617479 33 H 5.554097 6.156228 6.029403 4.912755 3.902641 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390896 4.382172 3.706147 2.727276 37 H 5.538454 6.342149 7.176931 7.585792 7.140505 38 H 7.184695 7.807674 8.355386 8.744857 8.444626 39 H 9.206374 9.654401 9.957185 10.338472 10.192682 40 H 8.290645 8.543281 8.221494 8.237873 8.248041 41 H 5.938977 6.356878 6.161890 6.097030 5.930164 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325428 9.051928 9.463197 10.891766 33 H 5.004946 6.456870 8.791495 8.601553 9.775746 34 H 2.958484 3.054354 4.257488 4.664577 6.008186 35 H 4.881892 5.286489 6.702429 6.299580 7.006742 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843575 2.718599 2.735295 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899376 4.635143 3.406684 41 H 4.468931 3.733064 4.043131 2.677196 2.147317 42 H 2.751395 4.143582 6.477008 6.201734 7.348504 43 H 3.087604 4.117348 6.093126 6.141650 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615063 12.741047 11.366026 33 H 11.059408 12.181467 12.161589 11.015822 9.766574 34 H 6.925919 8.205650 8.662975 7.960904 6.633980 35 H 8.109470 8.965431 8.854999 7.866433 6.879978 36 H 6.272925 7.337070 7.316464 6.227065 4.935395 37 H 2.908882 4.244457 5.283866 5.315225 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615423 9.730289 9.748834 8.657923 7.388606 43 H 8.523305 9.739211 9.983625 9.070112 7.753137 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451886 4.168916 0.000000 34 H 10.059085 5.528204 6.130951 0.000000 35 H 9.979547 7.856910 7.020273 4.186049 0.000000 36 H 8.635646 6.863087 4.858802 3.969500 5.130485 37 H 6.626121 9.746420 9.768506 4.951930 7.499809 38 H 4.586281 11.770463 11.275061 6.809495 8.467515 39 H 2.674206 14.048231 13.162644 8.982837 9.873154 40 H 2.674191 13.215144 11.196199 8.583212 8.042594 41 H 4.599868 10.737710 8.880610 6.245254 6.215719 42 H 11.057462 5.194264 2.568159 4.799964 6.248132 43 H 11.346106 4.809642 3.514659 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626188 2.241152 0.000000 39 H 8.338171 4.694480 2.459337 0.000000 40 H 6.546313 6.338281 4.959182 4.301983 0.000000 41 H 4.127255 4.792602 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849645 10.700975 8.920957 43 H 3.241992 6.968884 8.559647 10.612454 9.504719 41 42 43 41 H 0.000000 42 H 6.565870 0.000000 43 H 7.118325 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967227064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2439 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000000085 -0.000001111 2 9 0.000000121 0.000001452 -0.000000102 3 9 0.000000256 0.000001322 0.000001036 4 8 0.000000089 0.000000916 -0.000000762 5 1 0.000000153 0.000001286 -0.000000850 6 7 0.000000431 0.000002597 0.000000121 7 7 0.000000218 0.000001822 -0.000000510 8 7 0.000000267 0.000001616 -0.000000009 9 7 0.000000005 -0.000000706 -0.000000098 10 7 -0.000000479 -0.000003685 0.000000697 11 6 0.000000434 0.000002568 -0.000000357 12 6 0.000000213 0.000001963 0.000000172 13 6 0.000000160 0.000000990 -0.000000004 14 6 -0.000000003 0.000000533 -0.000000129 15 6 0.000000074 0.000001120 0.000000138 16 6 0.000000228 0.000001060 -0.000000034 17 6 0.000000347 0.000001130 0.000000284 18 6 0.000000114 0.000001222 0.000000808 19 6 0.000000393 0.000001469 0.000001074 20 6 0.000000187 0.000000752 0.000000897 21 6 -0.000000032 0.000000232 -0.000000027 22 6 -0.000000011 -0.000000216 -0.000000279 23 6 -0.000000206 -0.000000903 -0.000001024 24 6 -0.000000201 -0.000001010 -0.000000378 25 6 -0.000000275 -0.000001630 -0.000000187 26 6 -0.000000375 -0.000002064 -0.000000575 27 6 -0.000000418 -0.000002575 -0.000000357 28 6 -0.000000377 -0.000002667 0.000000286 29 6 -0.000000265 -0.000002295 0.000000625 30 6 -0.000000218 -0.000001702 0.000000436 31 6 -0.000000460 -0.000003304 0.000000352 32 1 0.000000379 0.000002817 -0.000000680 33 1 0.000000314 0.000001840 0.000000811 34 1 0.000000115 0.000001108 -0.000000588 35 1 0.000000200 0.000001132 0.000001034 36 1 0.000000008 0.000000009 0.000000451 37 1 -0.000000258 -0.000001029 -0.000001367 38 1 -0.000000370 -0.000001912 -0.000001071 39 1 -0.000000476 -0.000002871 -0.000000690 40 1 -0.000000264 -0.000002424 0.000001104 41 1 -0.000000163 -0.000001469 0.000000717 42 1 0.000000141 0.000000819 0.000000451 43 1 0.000000086 0.000000772 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000055 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= 1.36D-12 DEPred=-2.14D-12 R=-6.38D-01 Trust test=-6.38D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00019 0.00163 0.00265 0.00389 0.00792 Eigenvalues --- 0.01130 0.01503 0.01585 0.01655 0.01759 Eigenvalues --- 0.01819 0.01895 0.02006 0.02024 0.02082 Eigenvalues --- 0.02112 0.02120 0.02149 0.02163 0.02187 Eigenvalues --- 0.02206 0.02218 0.02245 0.02267 0.02400 Eigenvalues --- 0.02472 0.02526 0.02567 0.02579 0.02876 Eigenvalues --- 0.03238 0.03532 0.04213 0.05174 0.05733 Eigenvalues --- 0.05856 0.05930 0.06471 0.06685 0.07457 Eigenvalues --- 0.07892 0.07979 0.09080 0.10192 0.12283 Eigenvalues --- 0.12930 0.14003 0.15761 0.15918 0.15989 Eigenvalues --- 0.16004 0.16008 0.16016 0.16073 0.16244 Eigenvalues --- 0.16487 0.17213 0.18144 0.19283 0.21090 Eigenvalues --- 0.21980 0.22358 0.22756 0.22821 0.23714 Eigenvalues --- 0.23920 0.24262 0.24731 0.24852 0.24879 Eigenvalues --- 0.25149 0.25891 0.27129 0.27882 0.28626 Eigenvalues --- 0.29089 0.30102 0.30997 0.31917 0.32673 Eigenvalues --- 0.33264 0.34113 0.34395 0.34685 0.35002 Eigenvalues --- 0.35010 0.35187 0.35278 0.35378 0.35430 Eigenvalues --- 0.35472 0.35600 0.35674 0.35764 0.35927 Eigenvalues --- 0.36124 0.36366 0.37659 0.40179 0.42264 Eigenvalues --- 0.42555 0.43735 0.45827 0.45843 0.46188 Eigenvalues --- 0.46668 0.47604 0.47953 0.48332 0.49908 Eigenvalues --- 0.50238 0.51752 0.52047 0.52130 0.53717 Eigenvalues --- 0.54678 0.55474 0.56964 0.58978 0.61724 Eigenvalues --- 0.65015 0.67577 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.21726336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04105 0.95895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.182804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646342 5.301158 7.296634 2 9 0 -1.111853 7.921419 3.842707 3 9 0 3.888667 9.620260 3.883431 4 8 0 3.115076 5.624581 4.903696 5 1 0 3.257116 5.387646 3.965585 6 7 0 5.256355 7.457100 0.950226 7 7 0 4.349498 6.053186 2.457963 8 7 0 4.951252 7.088498 3.082100 9 7 0 2.054183 7.542689 8.479312 10 7 0 -0.390752 9.413268 15.446690 11 6 0 4.555717 6.320178 1.180933 12 6 0 5.483447 7.914712 2.169792 13 6 0 4.939473 7.173639 4.534498 14 6 0 3.539701 6.927061 5.063234 15 6 0 2.419469 8.005468 4.927340 16 6 0 1.063558 7.509378 4.595177 17 6 0 0.117146 8.360200 4.154979 18 6 0 0.345676 9.791522 4.256689 19 6 0 1.633320 10.180030 4.202796 20 6 0 2.658835 9.344519 4.365252 21 6 0 3.075380 7.577885 6.296566 22 6 0 2.296028 6.917895 7.364740 23 6 0 1.008646 5.522742 8.872130 24 6 0 1.323603 6.765065 9.351144 25 6 0 0.953261 7.318337 10.667589 26 6 0 0.296738 6.535730 11.627005 27 6 0 -0.052161 7.069655 12.857115 28 6 0 0.257847 8.404610 13.144280 29 6 0 0.916766 9.196112 12.197393 30 6 0 1.259994 8.651463 10.969013 31 6 0 -0.101459 8.963280 14.419628 32 1 0 4.187690 5.672914 0.398138 33 1 0 6.011196 8.818555 2.437653 34 1 0 0.834432 6.458576 4.722423 35 1 0 -0.485726 10.427498 4.555557 36 1 0 3.702619 8.371875 6.689583 37 1 0 0.444468 4.734116 9.347979 38 1 0 0.058163 5.498458 11.419044 39 1 0 -0.559743 6.460549 13.596407 40 1 0 1.154579 10.228803 12.426611 41 1 0 1.769780 9.255030 10.227715 42 1 0 5.325964 8.148610 4.820314 43 1 0 5.584709 6.391730 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826293 4.926265 4.195811 0.000000 5 H 3.701076 5.052029 4.280259 0.977940 0.000000 6 N 7.612961 7.009716 3.892753 4.855217 4.167971 7 N 5.593329 5.935837 3.868893 2.772925 1.977161 8 N 5.646176 6.167133 2.860251 2.972004 2.558034 9 N 2.567007 5.627195 5.366913 4.194003 5.144414 10 N 9.353214 11.721690 12.331473 11.738811 12.701510 11 C 6.848697 6.463000 4.317290 4.051946 3.210960 12 C 6.916542 6.804166 2.896338 4.281135 3.816737 13 C 4.688314 6.136472 2.741174 2.421634 2.518681 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677576 3.695095 2.419885 2.480534 2.911978 16 C 3.537476 2.338462 3.597728 2.802921 3.116060 17 C 4.643939 1.341820 3.985707 4.126956 4.327974 18 C 5.576412 2.406877 3.566712 5.044957 5.287282 19 C 5.777144 3.573089 2.345619 4.841382 5.065563 20 C 5.095774 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203693 22 C 1.743723 5.002543 4.686021 2.898316 3.849624 23 C 1.714043 5.961985 7.069038 4.493983 5.398894 24 C 2.543265 6.132820 6.680388 4.928476 5.885576 25 C 3.989074 7.155936 7.742109 6.384725 7.345214 26 C 4.700821 8.031162 9.076300 7.346843 8.293329 27 C 6.077125 9.116359 10.127326 8.681964 9.635340 28 C 6.764192 9.414287 10.021177 9.154209 10.116626 29 C 6.302412 8.691428 8.839348 8.413466 9.367194 30 C 4.985998 7.546049 7.619315 7.027902 7.980539 31 C 8.197743 10.676031 11.285574 10.585177 11.547823 32 H 7.361107 6.708650 5.274298 4.631726 3.697840 33 H 7.418471 7.315522 2.690378 4.966925 4.657323 34 H 2.936899 2.588790 4.475322 2.435106 2.754831 35 H 6.191816 2.679669 4.498744 6.012902 6.305319 36 H 3.745142 5.611306 3.076942 3.328997 4.065004 37 H 2.444189 6.548974 8.099272 5.260868 6.108049 38 H 4.422161 8.039936 9.404652 7.197943 8.111698 39 H 6.774817 9.877936 11.140647 9.474511 10.415002 40 H 7.130230 9.173012 8.990634 9.035300 9.972283 41 H 4.923371 7.130965 6.698733 6.582944 7.508868 42 H 5.270650 6.515583 2.260382 3.356441 3.554379 43 H 4.715427 6.956766 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142410 0.000000 10 N 15.680047 14.229095 13.668381 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595476 13 C 3.609401 2.432177 1.454939 4.901291 12.349217 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915900 3.692457 3.264302 3.600570 10.978887 16 C 5.555894 4.181576 4.192936 4.008610 11.112837 17 C 6.123521 5.110281 5.112424 4.808357 11.352077 18 C 6.363725 5.765515 5.467845 5.080039 11.220585 19 C 5.578526 5.239552 4.671425 5.041952 11.450324 20 C 4.687416 4.162807 3.462844 4.531853 11.493606 21 C 5.775344 4.322379 3.753823 2.410076 9.955273 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194637 7.251497 7.177756 2.308169 7.766553 24 C 9.301660 7.561664 7.250197 1.377874 6.863503 25 C 10.628406 8.974017 8.577668 2.459861 5.388405 26 C 11.808486 10.036386 9.746048 3.743067 4.831445 27 C 13.042411 11.337997 10.981139 4.881148 3.508998 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180106 10.794357 10.188605 4.225121 3.509229 30 C 10.852350 9.419875 8.847126 2.838789 4.832691 31 C 14.573934 13.090496 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333991 14.511156 34 H 5.897451 4.200929 4.476122 4.096012 11.191121 35 H 7.402241 6.849372 6.548338 5.492642 10.938668 36 H 6.015907 4.868406 4.027415 2.570607 9.722505 37 H 10.054410 8.028794 8.069415 3.351693 7.732161 38 H 11.851314 9.951093 9.796692 4.099390 5.634642 39 H 13.955142 12.179143 11.887642 5.847075 3.488646 40 H 12.498573 11.270192 10.563907 4.858566 3.489129 41 H 10.072764 8.790665 8.116368 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132603 43 H 4.146392 2.796503 2.086430 5.127201 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123139 2.682663 1.560881 0.000000 16 C 5.026573 5.057886 3.890902 2.586398 1.481530 17 C 5.719052 5.739043 4.980642 3.820039 2.454194 18 C 6.263781 5.854421 5.294663 4.365484 2.817868 19 C 5.707059 4.907979 4.480966 3.867358 2.423162 20 C 4.783795 3.852639 3.153200 2.665935 1.471835 21 C 5.472013 4.789834 2.596756 1.469787 1.577284 22 C 6.610819 6.175822 3.881169 2.616053 2.671885 23 C 8.507181 8.406349 6.082098 4.783936 4.869879 24 C 8.797547 8.378414 6.036682 4.829442 4.723300 25 C 10.196600 9.648358 7.316121 6.184785 5.964258 26 C 11.282987 10.873934 8.500916 7.331647 7.179946 27 C 12.574875 12.065487 9.705317 8.582913 8.358591 28 C 12.881701 12.164961 9.877310 8.846300 8.505882 29 C 11.953048 11.092762 8.887774 7.932503 7.518605 30 C 10.587880 9.788087 7.558142 6.561162 6.185750 31 C 14.280698 13.503672 11.239644 10.244332 9.867929 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080371 2.872472 4.071819 4.445239 34 H 5.138995 5.499964 4.171090 2.766607 2.224232 35 H 7.326275 6.901956 6.326201 5.358625 3.800606 36 H 5.939905 4.879433 2.758617 2.181523 2.210482 37 H 9.280011 9.329195 7.023243 5.722632 5.843323 38 H 11.212588 10.991845 8.604091 7.386361 7.348679 39 H 13.428761 13.007777 10.623938 9.478297 9.295977 40 H 12.381857 11.370860 9.270647 8.414846 7.923524 41 H 9.910554 8.973177 6.840457 5.934975 5.484294 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635686 3.734911 4.063566 3.637934 2.650373 22 C 3.088578 4.138881 4.660643 4.591143 3.875186 23 C 4.716149 5.576509 6.321733 6.624442 6.135231 24 C 4.820876 5.567776 6.005769 6.185742 5.770230 25 C 6.076417 6.648207 6.898220 7.102486 6.836216 26 C 7.140210 7.693641 8.057552 8.377724 8.136453 27 C 8.348521 8.798940 9.029627 9.349466 9.199796 28 C 8.633525 8.990511 8.995583 9.219228 9.149836 29 C 7.788473 8.125181 7.983448 8.086725 8.024915 30 C 6.478327 6.915345 6.869571 6.946767 6.785775 31 C 9.999546 10.284674 10.206432 10.434251 10.433362 32 H 5.545082 6.156678 6.827329 6.427622 5.617480 33 H 5.554095 6.156226 6.029401 4.912753 3.902640 34 H 1.082993 2.110134 3.400635 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390896 4.382173 3.706148 2.727276 37 H 5.538454 6.342151 7.176932 7.585793 7.140505 38 H 7.184690 7.807669 8.355382 8.744854 8.444624 39 H 9.206372 9.654398 9.957183 10.338471 10.192681 40 H 8.290652 8.543292 8.221507 8.237882 8.248046 41 H 5.938984 6.356890 6.161904 6.097040 5.930169 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463197 10.891766 33 H 5.004946 6.456869 8.791495 8.601552 9.775745 34 H 2.958484 3.054354 4.257488 4.664578 6.008187 35 H 4.881893 5.286491 6.702432 6.299583 7.006747 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945919 38 H 6.298206 4.843575 2.718599 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468930 3.733064 4.043132 2.677196 2.147317 42 H 2.751395 4.143582 6.477008 6.201734 7.348503 43 H 3.087604 4.117348 6.093126 6.141650 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615064 12.741047 11.366026 33 H 11.059408 12.181467 12.161588 11.015820 9.766572 34 H 6.925917 8.205649 8.662977 7.960908 6.633984 35 H 8.109469 8.965432 8.855006 7.866445 6.879990 36 H 6.272925 7.337071 7.316463 6.227063 4.935393 37 H 2.908882 4.244457 5.283867 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615424 9.730290 9.748833 8.657920 7.388604 43 H 8.523307 9.739213 9.983624 9.070108 7.753134 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451885 4.168916 0.000000 34 H 10.059087 5.528204 6.130951 0.000000 35 H 9.979554 7.856909 7.020271 4.186049 0.000000 36 H 8.635645 6.863087 4.858802 3.969500 5.130486 37 H 6.626121 9.746421 9.768506 4.951930 7.499812 38 H 4.586281 11.770463 11.275062 6.809490 8.467510 39 H 2.674206 14.048231 13.162644 8.982835 9.873152 40 H 2.674191 13.215145 11.196196 8.583217 8.042610 41 H 4.599868 10.737711 8.880607 6.245260 6.215736 42 H 11.057460 5.194264 2.568159 4.799964 6.248133 43 H 11.346104 4.809642 3.514659 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626189 2.241151 0.000000 39 H 8.338172 4.694480 2.459337 0.000000 40 H 6.546310 6.338281 4.959182 4.301983 0.000000 41 H 4.127252 4.792603 4.296595 4.958213 2.482307 42 H 2.485812 7.482481 8.849648 10.700976 8.920953 43 H 3.241992 6.968884 8.559652 10.612457 9.504713 41 42 43 41 H 0.000000 42 H 6.565865 0.000000 43 H 7.118319 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966664422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1870 7. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000002 0.000000027 -0.000001106 2 9 -0.000000061 0.000001438 -0.000000130 3 9 0.000000134 0.000001318 0.000001039 4 8 0.000000119 0.000000907 -0.000000775 5 1 0.000000132 0.000001288 -0.000000833 6 7 0.000000406 0.000002557 0.000000178 7 7 0.000000148 0.000001808 -0.000000519 8 7 0.000000330 0.000001624 0.000000016 9 7 0.000000051 -0.000000711 -0.000000300 10 7 -0.000000518 -0.000003676 0.000000678 11 6 0.000000450 0.000002643 -0.000000424 12 6 0.000000250 0.000001950 0.000000104 13 6 0.000000142 0.000000982 0.000000063 14 6 -0.000000084 0.000000641 -0.000000098 15 6 -0.000000090 0.000001135 0.000000033 16 6 0.000000367 0.000001096 -0.000000030 17 6 0.000000585 0.000000956 0.000000377 18 6 -0.000000073 0.000001250 0.000000816 19 6 0.000000533 0.000001643 0.000001064 20 6 0.000000352 0.000000509 0.000000937 21 6 -0.000000068 0.000000201 0.000000046 22 6 0.000000047 -0.000000203 -0.000000321 23 6 -0.000000227 -0.000000999 -0.000001037 24 6 -0.000000224 -0.000000988 -0.000000286 25 6 -0.000000273 -0.000001618 -0.000000157 26 6 -0.000000341 -0.000002103 -0.000000507 27 6 -0.000000364 -0.000002568 -0.000000341 28 6 -0.000000391 -0.000002655 0.000000289 29 6 -0.000000344 -0.000002295 0.000000620 30 6 -0.000000253 -0.000001643 0.000000433 31 6 -0.000000420 -0.000003324 0.000000330 32 1 0.000000363 0.000002825 -0.000000665 33 1 0.000000328 0.000001819 0.000000816 34 1 0.000000117 0.000001216 -0.000000614 35 1 0.000000192 0.000001151 0.000001070 36 1 -0.000000016 -0.000000036 0.000000426 37 1 -0.000000282 -0.000001053 -0.000001342 38 1 -0.000000319 -0.000001934 -0.000001058 39 1 -0.000000434 -0.000002884 -0.000000679 40 1 -0.000000312 -0.000002413 0.000001077 41 1 -0.000000197 -0.000001456 0.000000692 42 1 0.000000147 0.000000806 0.000000436 43 1 0.000000099 0.000000767 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 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 0.000000315 RMS 0.000000086 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= 1.23D-11 DEPred=-4.18D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00019 0.00163 0.00265 0.00389 0.00792 Eigenvalues --- 0.01130 0.01503 0.01585 0.01655 0.01759 Eigenvalues --- 0.01819 0.01895 0.02006 0.02024 0.02082 Eigenvalues --- 0.02112 0.02120 0.02149 0.02163 0.02187 Eigenvalues --- 0.02206 0.02218 0.02245 0.02267 0.02400 Eigenvalues --- 0.02472 0.02526 0.02567 0.02579 0.02876 Eigenvalues --- 0.03238 0.03532 0.04213 0.05174 0.05733 Eigenvalues --- 0.05856 0.05930 0.06471 0.06685 0.07457 Eigenvalues --- 0.07892 0.07979 0.09080 0.10192 0.12283 Eigenvalues --- 0.12930 0.14003 0.15761 0.15918 0.15989 Eigenvalues --- 0.16004 0.16008 0.16016 0.16073 0.16244 Eigenvalues --- 0.16487 0.17213 0.18144 0.19283 0.21090 Eigenvalues --- 0.21980 0.22358 0.22756 0.22821 0.23714 Eigenvalues --- 0.23920 0.24262 0.24731 0.24852 0.24879 Eigenvalues --- 0.25149 0.25891 0.27129 0.27882 0.28626 Eigenvalues --- 0.29089 0.30102 0.30997 0.31917 0.32673 Eigenvalues --- 0.33264 0.34113 0.34395 0.34685 0.35002 Eigenvalues --- 0.35010 0.35187 0.35278 0.35378 0.35430 Eigenvalues --- 0.35472 0.35600 0.35674 0.35764 0.35927 Eigenvalues --- 0.36124 0.36366 0.37659 0.40179 0.42264 Eigenvalues --- 0.42555 0.43735 0.45827 0.45843 0.46188 Eigenvalues --- 0.46668 0.47604 0.47953 0.48332 0.49908 Eigenvalues --- 0.50238 0.51752 0.52047 0.52130 0.53717 Eigenvalues --- 0.54678 0.55474 0.56964 0.58978 0.61724 Eigenvalues --- 0.65015 0.67577 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.15419122D-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: 0.16519 0.83481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00001 0.00001 2.94965 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 -0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 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-0.00003 -0.00002 3.06662 D55 -2.48407 0.00000 0.00000 -0.00002 -0.00002 -2.48409 D56 0.52024 0.00000 0.00000 -0.00001 -0.00001 0.52022 D57 1.22965 -0.00000 0.00000 -0.00004 -0.00004 1.22961 D58 -2.04923 -0.00000 0.00000 -0.00003 -0.00003 -2.04926 D59 -0.20644 0.00000 0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55847 0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32196 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 0.00000 -0.00001 -0.00001 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00001 -0.00001 -2.83370 D68 0.50814 0.00000 0.00000 -0.00001 -0.00001 0.50812 D69 0.50614 -0.00000 0.00000 -0.00001 -0.00001 0.50613 D70 -2.43522 -0.00000 0.00000 -0.00001 -0.00001 -2.43523 D71 -0.27040 0.00000 -0.00000 0.00001 0.00001 -0.27039 D72 2.65592 0.00000 -0.00000 0.00001 0.00001 2.65593 D73 2.74661 0.00000 -0.00000 0.00001 0.00001 2.74662 D74 -0.25212 0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 0.00000 0.00000 -0.00004 -0.00004 -0.11296 D76 3.01543 -0.00000 0.00000 -0.00004 -0.00004 3.01540 D77 1.20663 0.00000 0.00000 -0.00003 -0.00003 1.20660 D78 -1.94820 0.00000 0.00000 -0.00003 -0.00003 -1.94823 D79 -2.73020 0.00000 0.00000 -0.00003 -0.00003 -2.73023 D80 0.39816 0.00000 0.00000 -0.00003 -0.00003 0.39813 D81 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 0.00000 0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05909 0.00000 0.00001 -0.00000 0.00000 -3.05909 D86 0.08381 0.00000 0.00001 -0.00001 0.00000 0.08381 D87 0.08875 0.00000 0.00001 -0.00001 0.00000 0.08875 D88 -3.05153 0.00000 0.00001 -0.00001 -0.00000 -3.05153 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.756937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646279 5.301188 7.296617 2 9 0 -1.111841 7.921384 3.842600 3 9 0 3.888669 9.620269 3.883461 4 8 0 3.115067 5.624589 4.903709 5 1 0 3.257130 5.387644 3.965604 6 7 0 5.256370 7.457104 0.950250 7 7 0 4.349530 6.053178 2.457987 8 7 0 4.951258 7.088505 3.082124 9 7 0 2.054166 7.542699 8.479317 10 7 0 -0.390665 9.413232 15.446744 11 6 0 4.555754 6.320168 1.180957 12 6 0 5.483442 7.914726 2.169815 13 6 0 4.939463 7.173650 4.534522 14 6 0 3.539687 6.927069 5.063244 15 6 0 2.419449 8.005475 4.927328 16 6 0 1.063551 7.509372 4.595142 17 6 0 0.117147 8.360179 4.154898 18 6 0 0.345663 9.791504 4.256583 19 6 0 1.633306 10.180026 4.202729 20 6 0 2.658820 9.344520 4.365233 21 6 0 3.075346 7.577901 6.296563 22 6 0 2.295993 6.917912 7.364736 23 6 0 1.008595 5.522766 8.872119 24 6 0 1.323579 6.765078 9.351146 25 6 0 0.953258 7.318341 10.667600 26 6 0 0.296730 6.535733 11.627013 27 6 0 -0.052147 7.069647 12.857134 28 6 0 0.257888 8.404594 13.144312 29 6 0 0.916812 9.196096 12.197430 30 6 0 1.260018 8.651458 10.969039 31 6 0 -0.101392 8.963252 14.419672 32 1 0 4.187747 5.672892 0.398163 33 1 0 6.011170 8.818581 2.437678 34 1 0 0.834426 6.458572 4.722403 35 1 0 -0.485756 10.427480 4.555404 36 1 0 3.702579 8.371896 6.689582 37 1 0 0.444408 4.734145 9.347964 38 1 0 0.058135 5.498467 11.419041 39 1 0 -0.559732 6.460542 13.596422 40 1 0 1.154647 10.228780 12.426659 41 1 0 1.769807 9.255024 10.227744 42 1 0 5.325949 8.148622 4.820340 43 1 0 5.584696 6.391743 4.943969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138374 0.000000 3 F 5.944108 5.281381 0.000000 4 O 2.826293 4.926254 4.195811 0.000000 5 H 3.701076 5.052017 4.280270 0.977940 0.000000 6 N 7.612956 7.009662 3.892765 4.855217 4.167971 7 N 5.593335 5.935817 3.868916 2.772931 1.977165 8 N 5.646179 6.167105 2.860257 2.972006 2.558034 9 N 2.567007 5.627268 5.366898 4.193999 5.144414 10 N 9.353214 11.721854 12.331467 11.738805 12.701509 11 C 6.848697 6.462961 4.317314 4.051949 3.210963 12 C 6.916538 6.804117 2.896335 4.281134 3.816736 13 C 4.688321 6.136460 2.741166 2.421634 2.518677 14 C 3.349095 4.910738 2.960913 1.379206 1.911670 15 C 3.677566 3.695094 2.419882 2.480537 2.911986 16 C 3.537459 2.338462 3.597732 2.802917 3.116061 17 C 4.643929 1.341820 3.985711 4.126948 4.327966 18 C 5.576410 2.406876 3.566712 5.044954 5.287277 19 C 5.777143 3.573093 2.345618 4.841384 5.065566 20 C 5.095762 4.064031 1.349323 3.786293 4.021760 21 C 2.868060 4.865434 3.264326 2.399385 3.203692 22 C 1.743722 5.002572 4.686004 2.898314 3.849625 23 C 1.714043 5.962020 7.069022 4.493981 5.398894 24 C 2.543265 6.132894 6.680373 4.928472 5.885576 25 C 3.989074 7.156041 7.742097 6.384720 7.345214 26 C 4.700820 8.031263 9.076288 7.346837 8.293326 27 C 6.077125 9.116481 10.127315 8.681958 9.635338 28 C 6.764192 9.414430 10.021168 9.154203 10.116626 29 C 6.302412 8.691577 8.839340 8.413462 9.367196 30 C 4.985999 7.546181 7.619306 7.027899 7.980541 31 C 8.197743 10.676186 11.285567 10.585171 11.547822 32 H 7.361106 6.708613 5.274328 4.631730 3.697844 33 H 7.418465 7.315467 2.690353 4.966921 4.657320 34 H 2.936873 2.588788 4.475328 2.435103 2.754837 35 H 6.191825 2.679662 4.498744 6.012904 6.305316 36 H 3.745145 5.611320 3.076912 3.328995 4.065002 37 H 2.444189 6.549003 8.099256 5.260866 6.108050 38 H 4.422160 8.040014 9.404638 7.197936 8.111693 39 H 6.774816 9.878053 11.140636 9.474504 10.414999 40 H 7.130231 9.173173 8.990629 9.035297 9.972286 41 H 4.923372 7.131098 6.698724 6.582943 7.508872 42 H 5.270655 6.515578 2.260367 3.356440 3.554376 43 H 4.715442 6.956754 3.797969 2.586352 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182193 6.613909 6.142404 0.000000 10 N 15.680044 14.229097 13.668369 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412552 12 C 1.322241 2.198673 1.340958 7.190838 14.595461 13 C 3.609401 2.432175 1.454939 4.901280 12.349194 14 C 4.488280 2.864768 2.437915 3.775623 11.377422 15 C 4.915891 3.692468 3.264302 3.600586 10.978917 16 C 5.555871 4.181578 4.192925 4.008646 11.112906 17 C 6.123474 5.110267 5.112400 4.808422 11.352206 18 C 6.363671 5.765499 5.467821 5.080117 11.220738 19 C 5.578487 5.239549 4.671409 5.042006 11.450428 20 C 4.687400 4.162815 3.462838 4.531871 11.493648 21 C 5.775337 4.322383 3.753821 2.410075 9.955274 22 C 7.085210 5.388968 5.041855 1.300434 8.874885 23 C 9.194632 7.251501 7.177755 2.308169 7.766553 24 C 9.301655 7.561668 7.250192 1.377874 6.863503 25 C 10.628402 8.974021 8.577661 2.459862 5.388405 26 C 11.808481 10.036388 9.746041 3.743067 4.831445 27 C 13.042406 11.337999 10.981130 4.881148 3.508997 28 C 13.212786 11.681962 11.180672 5.072638 2.595990 29 C 12.180103 10.794361 10.188596 4.225122 3.509229 30 C 10.852347 9.419880 8.847118 2.838790 4.832690 31 C 14.573930 13.090499 12.553245 6.477054 1.158031 32 H 2.151782 2.100872 3.128986 8.564659 16.168233 33 H 2.153087 3.226285 2.128823 7.333973 14.511130 34 H 5.897440 4.200938 4.476119 4.096035 11.191173 35 H 7.402181 6.849355 6.548315 5.492746 10.938877 36 H 6.015900 4.868408 4.027412 2.570599 9.722494 37 H 10.054407 8.028799 8.069415 3.351693 7.732161 38 H 11.851307 9.951093 9.796686 4.099390 5.634642 39 H 13.955137 12.179144 11.887633 5.847076 3.488646 40 H 12.498571 11.270198 10.563897 4.858567 3.489128 41 H 10.072762 8.790672 8.116361 2.463720 5.650719 42 H 3.932001 3.305298 2.070178 4.945687 12.132575 43 H 4.146394 2.796493 2.086429 5.127185 12.455626 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537113 0.000000 14 C 4.058678 3.622924 1.516484 0.000000 15 C 4.630265 4.123126 2.682667 1.560886 0.000000 16 C 5.026564 5.057862 3.890897 2.586397 1.481529 17 C 5.719021 5.738999 4.980633 3.820037 2.454193 18 C 6.263746 5.854372 5.294658 4.365487 2.817869 19 C 5.707040 4.907939 4.480966 3.867364 2.423167 20 C 4.783793 3.852618 3.153200 2.665937 1.471833 21 C 5.472013 4.789825 2.596756 1.469786 1.577284 22 C 6.610820 6.175814 3.881167 2.616052 2.671889 23 C 8.507182 8.406343 6.082096 4.783934 4.869880 24 C 8.797549 8.378404 6.036673 4.829439 4.723312 25 C 10.196603 9.648347 7.316107 6.184781 5.964276 26 C 11.282988 10.873923 8.500903 7.331642 7.179962 27 C 12.574878 12.065474 9.705301 8.582908 8.358611 28 C 12.881706 12.164948 9.877290 8.846296 8.505908 29 C 11.953055 11.092748 8.887754 7.932500 7.518635 30 C 10.587886 9.788075 7.558124 6.561160 6.185777 31 C 14.280703 13.503658 11.239622 10.244328 9.867957 32 H 1.080352 3.137419 4.463946 4.874004 5.392694 33 H 3.152721 1.080370 2.872474 4.071811 4.445217 34 H 5.138995 5.499949 4.171087 2.766605 2.224231 35 H 7.326235 6.901905 6.326203 5.358635 3.800613 36 H 5.939903 4.879423 2.758616 2.181521 2.210481 37 H 9.280013 9.329190 7.023243 5.722630 5.843322 38 H 11.212587 10.991835 8.604081 7.386356 7.348688 39 H 13.428763 13.007765 10.623922 9.478292 9.295995 40 H 12.381865 11.370847 9.270625 8.414844 7.923558 41 H 9.910561 8.973165 6.840440 5.934973 5.484324 42 H 4.145063 2.665481 1.087029 2.177596 2.911989 43 H 3.901808 3.166332 1.093321 2.117277 3.552914 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758805 2.369150 1.346059 0.000000 20 C 2.442440 2.733729 2.358451 1.332725 0.000000 21 C 2.635688 3.734921 4.063585 3.637949 2.650372 22 C 3.088590 4.138909 4.660679 4.591169 3.875189 23 C 4.716159 5.576538 6.321770 6.624466 6.135232 24 C 4.820908 5.567838 6.005842 6.185790 5.770244 25 C 6.076463 6.648293 6.898322 7.102554 6.836240 26 C 7.140251 7.693722 8.057647 8.377786 8.136474 27 C 8.348571 8.799036 9.029741 9.349542 9.199824 28 C 8.633587 8.990626 8.995719 9.219319 9.149872 29 C 7.788540 8.125303 7.983593 8.086824 8.024956 30 C 6.478388 6.915455 6.869702 6.946856 6.785811 31 C 9.999613 10.284797 10.206578 10.434350 10.433402 32 H 5.545078 6.156651 6.827296 6.427608 5.617483 33 H 5.554063 6.156175 6.029342 4.912700 3.902606 34 H 1.082993 2.110133 3.400634 3.841548 3.432883 35 H 3.304132 2.190349 1.088585 2.162415 3.331265 36 H 3.477801 4.390910 4.382197 3.706166 2.727275 37 H 5.538460 6.342173 7.176963 7.585813 7.140504 38 H 7.184719 7.807730 8.355455 8.744902 8.444637 39 H 9.206418 9.654490 9.957291 10.338542 10.192706 40 H 8.290726 8.543425 8.221667 8.237993 8.248093 41 H 5.939049 6.357004 6.162041 6.097136 5.930209 42 H 4.315946 5.255396 5.274479 4.259537 2.958187 43 H 4.670282 5.864424 6.283179 5.523949 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020313 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517897 4.955751 3.765188 2.422328 30 C 5.126399 4.131515 3.774785 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230374 32 H 6.297429 7.325432 9.051932 9.463204 10.891775 33 H 5.004931 6.456856 8.791484 8.601536 9.775726 34 H 2.958480 3.054358 4.257489 4.664598 6.008219 35 H 4.881924 5.286544 6.702488 6.299684 7.006886 36 H 1.085501 2.132694 4.487600 3.914770 4.949078 37 H 4.931515 3.482873 1.080120 2.213062 2.945918 38 H 6.298205 4.843575 2.718598 2.735295 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949412 6.155288 5.899377 4.635143 3.406685 41 H 4.468932 3.733065 4.043132 2.677196 2.147317 42 H 2.751394 4.143577 6.477004 6.201722 7.348486 43 H 3.087607 4.117346 6.093126 6.141637 7.420833 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234559 13.615076 12.741062 11.366040 33 H 11.059390 12.181446 12.161564 11.015796 9.766550 34 H 6.925945 8.205685 8.663023 7.960958 6.634029 35 H 8.109602 8.965589 8.855192 7.866643 6.880167 36 H 6.272920 7.337064 7.316454 6.227053 4.935383 37 H 2.908881 4.244456 5.283866 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615408 9.730270 9.748809 8.657895 7.388581 43 H 8.523286 9.739185 9.983590 9.070073 7.753104 31 32 33 34 35 31 C 0.000000 32 H 15.027505 0.000000 33 H 13.451860 4.168915 0.000000 34 H 10.059136 5.528210 6.130929 0.000000 35 H 9.979754 7.856868 7.020211 4.186048 0.000000 36 H 8.635635 6.863087 4.858787 3.969497 5.130526 37 H 6.626120 9.746424 9.768496 4.951927 7.499861 38 H 4.586281 11.770466 11.275046 6.809507 8.467615 39 H 2.674206 14.048238 13.162624 8.982867 9.873302 40 H 2.674191 13.215162 11.196170 8.583273 8.042827 41 H 4.599868 10.737726 8.880584 6.245308 6.215920 42 H 11.057434 5.194265 2.568161 4.799963 6.248144 43 H 11.346066 4.809633 3.514672 4.755905 7.299901 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626186 2.241150 0.000000 39 H 8.338165 4.694479 2.459337 0.000000 40 H 6.546299 6.338281 4.959182 4.301983 0.000000 41 H 4.127240 4.792604 4.296595 4.958214 2.482307 42 H 2.485809 7.482478 8.849635 10.700957 8.920925 43 H 3.241996 6.968886 8.559636 10.612430 9.504674 41 42 43 41 H 0.000000 42 H 6.565842 0.000000 43 H 7.118288 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277734 0.0637776 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3952816112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000036 0.000021 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000089 -0.000000180 -0.000000889 2 9 0.000000290 0.000001425 -0.000000047 3 9 0.000000124 0.000001207 0.000001024 4 8 0.000000102 0.000000659 -0.000000955 5 1 0.000000025 0.000001209 -0.000001031 6 7 0.000000230 0.000002358 0.000000281 7 7 0.000000335 0.000002030 -0.000000618 8 7 0.000000149 0.000001607 -0.000000060 9 7 -0.000000272 -0.000000645 -0.000000014 10 7 -0.000000538 -0.000003737 0.000000524 11 6 0.000000127 0.000002231 -0.000000609 12 6 0.000000584 0.000002134 0.000000766 13 6 0.000000073 0.000000896 0.000000078 14 6 0.000000265 0.000001660 -0.000000272 15 6 0.000000120 0.000000236 0.000000191 16 6 0.000000086 0.000001096 -0.000000201 17 6 0.000000033 0.000001564 0.000000108 18 6 0.000000417 0.000001210 0.000000917 19 6 -0.000000037 0.000000792 0.000001123 20 6 0.000000551 0.000001701 0.000000729 21 6 0.000000246 0.000000214 0.000000361 22 6 -0.000000108 -0.000000190 -0.000000425 23 6 -0.000000186 -0.000000757 -0.000000944 24 6 -0.000000179 -0.000001167 -0.000000409 25 6 -0.000000200 -0.000001596 -0.000000218 26 6 -0.000000320 -0.000001980 -0.000000578 27 6 -0.000000377 -0.000002499 -0.000000439 28 6 -0.000000406 -0.000002745 0.000000199 29 6 -0.000000363 -0.000002362 0.000000681 30 6 -0.000000229 -0.000001887 0.000000360 31 6 -0.000000408 -0.000003159 0.000000639 32 1 0.000000347 0.000002805 -0.000000790 33 1 0.000000357 0.000001918 0.000000767 34 1 0.000000084 0.000000852 -0.000000587 35 1 0.000000327 0.000001119 0.000001167 36 1 0.000000063 0.000000111 0.000000391 37 1 -0.000000249 -0.000001032 -0.000001376 38 1 -0.000000355 -0.000001968 -0.000001066 39 1 -0.000000475 -0.000002885 -0.000000666 40 1 -0.000000288 -0.000002387 0.000001093 41 1 -0.000000150 -0.000001430 0.000000682 42 1 0.000000184 0.000000826 0.000000441 43 1 0.000000112 0.000000745 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 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 0.000000312 RMS 0.000000098 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= -3.64D-12 DEPred=-2.76D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00019 0.00163 0.00265 0.00389 0.00792 Eigenvalues --- 0.01130 0.01503 0.01585 0.01655 0.01759 Eigenvalues --- 0.01819 0.01895 0.02006 0.02024 0.02082 Eigenvalues --- 0.02112 0.02119 0.02149 0.02163 0.02187 Eigenvalues --- 0.02206 0.02218 0.02245 0.02267 0.02400 Eigenvalues --- 0.02472 0.02526 0.02567 0.02579 0.02876 Eigenvalues --- 0.03238 0.03532 0.04213 0.05174 0.05733 Eigenvalues --- 0.05856 0.05930 0.06471 0.06685 0.07457 Eigenvalues --- 0.07892 0.07979 0.09080 0.10192 0.12283 Eigenvalues --- 0.12930 0.14003 0.15761 0.15918 0.15989 Eigenvalues --- 0.16004 0.16008 0.16016 0.16073 0.16244 Eigenvalues --- 0.16487 0.17213 0.18144 0.19283 0.21090 Eigenvalues --- 0.21980 0.22358 0.22756 0.22821 0.23714 Eigenvalues --- 0.23920 0.24262 0.24731 0.24852 0.24879 Eigenvalues --- 0.25149 0.25891 0.27129 0.27882 0.28626 Eigenvalues --- 0.29089 0.30102 0.30997 0.31917 0.32673 Eigenvalues --- 0.33264 0.34113 0.34395 0.34685 0.35002 Eigenvalues --- 0.35010 0.35187 0.35278 0.35378 0.35430 Eigenvalues --- 0.35472 0.35600 0.35674 0.35764 0.35927 Eigenvalues --- 0.36124 0.36366 0.37659 0.40179 0.42264 Eigenvalues --- 0.42555 0.43735 0.45827 0.45843 0.46188 Eigenvalues --- 0.46668 0.47604 0.47953 0.48332 0.49908 Eigenvalues --- 0.50238 0.51752 0.52047 0.52130 0.53717 Eigenvalues --- 0.54678 0.55474 0.56964 0.58978 0.61724 Eigenvalues --- 0.65015 0.67577 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.49858597D-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: 0.91735 0.08265 0.00000 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 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94965 -0.00000 -0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 -0.00000 -0.00000 1.97948 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-2.48409 0.00000 0.00000 0.00003 0.00003 -2.48406 D56 0.52022 0.00000 0.00000 0.00002 0.00002 0.52024 D57 1.22961 0.00000 0.00000 0.00005 0.00005 1.22966 D58 -2.04926 0.00000 0.00000 0.00004 0.00004 -2.04922 D59 -0.20645 -0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00002 0.00002 -2.55847 D61 2.32196 -0.00000 -0.00000 -0.00001 -0.00001 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00001 0.00001 3.13398 D64 -0.20999 -0.00000 0.00000 0.00001 0.00001 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00001 0.00001 -2.83369 D68 0.50812 0.00000 0.00000 0.00002 0.00002 0.50814 D69 0.50613 0.00000 0.00000 0.00001 0.00001 0.50614 D70 -2.43523 0.00000 0.00000 0.00002 0.00002 -2.43521 D71 -0.27039 -0.00000 -0.00000 -0.00001 -0.00001 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00002 -0.00002 2.65591 D73 2.74662 0.00000 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0.00490 D92 -3.13099 -0.00000 -0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-6.421787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646376 5.301140 7.296643 2 9 0 -1.111856 7.921453 3.842767 3 9 0 3.888677 9.620251 3.883422 4 8 0 3.115076 5.624576 4.903687 5 1 0 3.257099 5.387649 3.965570 6 7 0 5.256344 7.457098 0.950212 7 7 0 4.349469 6.053193 2.457946 8 7 0 4.951248 7.088489 3.082086 9 7 0 2.054193 7.542682 8.479310 10 7 0 -0.390811 9.413290 15.446655 11 6 0 4.555685 6.320188 1.180916 12 6 0 5.483454 7.914698 2.169780 13 6 0 4.939479 7.173624 4.534485 14 6 0 3.539710 6.927053 5.063229 15 6 0 2.419484 8.005464 4.927348 16 6 0 1.063565 7.509387 4.595198 17 6 0 0.117152 8.360221 4.155026 18 6 0 0.345694 9.791541 4.256751 19 6 0 1.633340 10.180037 4.202839 20 6 0 2.658853 9.344519 4.365267 21 6 0 3.075402 7.577873 6.296569 22 6 0 2.296049 6.917883 7.364742 23 6 0 1.008672 5.522727 8.872136 24 6 0 1.323617 6.765056 9.351143 25 6 0 0.953262 7.318334 10.667582 26 6 0 0.296769 6.535719 11.627012 27 6 0 -0.052145 7.069650 12.857115 28 6 0 0.257819 8.404620 13.144259 29 6 0 0.916710 9.196129 12.197360 30 6 0 1.259953 8.651475 10.968986 31 6 0 -0.101503 8.963297 14.419600 32 1 0 4.187640 5.672936 0.398119 33 1 0 6.011221 8.818530 2.437643 34 1 0 0.834434 6.458585 4.722434 35 1 0 -0.485695 10.427521 4.555646 36 1 0 3.702647 8.371858 6.689585 37 1 0 0.444496 4.734102 9.347987 38 1 0 0.058231 5.498435 11.419067 39 1 0 -0.559704 6.460538 13.596417 40 1 0 1.154489 10.228832 12.426562 41 1 0 1.769717 9.255047 10.227678 42 1 0 5.325979 8.148591 4.820301 43 1 0 5.584712 6.391709 4.943916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138399 0.000000 3 F 5.944133 5.281372 0.000000 4 O 2.826292 4.926271 4.195810 0.000000 5 H 3.701075 5.052030 4.280252 0.977940 0.000000 6 N 7.612963 7.009741 3.892745 4.855216 4.167971 7 N 5.593325 5.935840 3.868878 2.772921 1.977158 8 N 5.646174 6.167146 2.860247 2.972002 2.558035 9 N 2.567007 5.627154 5.366918 4.194005 5.144413 10 N 9.353214 11.721591 12.331473 11.738815 12.701509 11 C 6.848697 6.463011 4.317274 4.051945 3.210959 12 C 6.916544 6.804192 2.896341 4.281136 3.816739 13 C 4.688309 6.136479 2.741177 2.421633 2.518685 14 C 3.349096 4.910745 2.960919 1.379208 1.911672 15 C 3.677584 3.695096 2.419886 2.480532 2.911971 16 C 3.537489 2.338462 3.597726 2.802923 3.116054 17 C 4.643949 1.341820 3.985705 4.126960 4.327973 18 C 5.576416 2.406878 3.566713 5.044958 5.287280 19 C 5.777147 3.573087 2.345619 4.841380 5.065557 20 C 5.095781 4.064034 1.349322 3.786293 4.021750 21 C 2.868061 4.865420 3.264354 2.399388 3.203693 22 C 1.743722 5.002527 4.686028 2.898317 3.849623 23 C 1.714044 5.961969 7.069045 4.493985 5.398894 24 C 2.543265 6.132780 6.680393 4.928478 5.885576 25 C 3.989074 7.155876 7.742113 6.384727 7.345214 26 C 4.700821 8.031124 9.076306 7.346845 8.293329 27 C 6.077125 9.116305 10.127330 8.681967 9.635340 28 C 6.764192 9.414203 10.021178 9.154212 10.116626 29 C 6.302410 8.691323 8.839346 8.413470 9.367193 30 C 4.985997 7.545953 7.619314 7.027906 7.980538 31 C 8.197743 10.675938 11.285574 10.585180 11.547822 32 H 7.361106 6.708657 5.274278 4.631725 3.697838 33 H 7.418476 7.315555 2.690396 4.966928 4.657327 34 H 2.936917 2.588791 4.475318 2.435108 2.754823 35 H 6.191815 2.679673 4.498744 6.012900 6.305315 36 H 3.745140 5.611299 3.076954 3.328999 4.065006 37 H 2.444189 6.548961 8.099279 5.260869 6.108049 38 H 4.422161 8.039928 9.404661 7.197944 8.111698 39 H 6.774817 9.877896 11.140653 9.474513 10.415002 40 H 7.130229 9.172886 8.990628 9.035304 9.972281 41 H 4.923369 7.130850 6.698728 6.582948 7.508866 42 H 5.270647 6.515587 2.260390 3.356441 3.554382 43 H 4.715416 6.956771 3.797983 2.586352 2.717182 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184912 1.350380 0.000000 9 N 8.182200 6.613901 6.142413 0.000000 10 N 15.680048 14.229093 13.668389 7.617160 0.000000 11 C 1.355253 1.320839 2.088350 7.811434 15.412541 12 C 1.322241 2.198673 1.340958 7.190855 14.595485 13 C 3.609400 2.432178 1.454939 4.901298 12.349233 14 C 4.488283 2.864759 2.437914 3.775628 11.377430 15 C 4.915902 3.692446 3.264302 3.600560 10.978868 16 C 5.555902 4.181569 4.192939 4.008588 11.112793 17 C 6.123541 5.110281 5.112434 4.808319 11.351999 18 C 6.363749 5.765515 5.467856 5.079994 11.220494 19 C 5.578542 5.239547 4.671431 5.041921 11.450262 20 C 4.687421 4.162798 3.462845 4.531840 11.493578 21 C 5.775346 4.322375 3.753824 2.410075 9.955273 22 C 7.085217 5.388959 5.041858 1.300434 8.874885 23 C 9.194639 7.251493 7.177756 2.308169 7.766552 24 C 9.301662 7.561660 7.250200 1.377874 6.863503 25 C 10.628407 8.974014 8.577672 2.459861 5.388405 26 C 11.808487 10.036383 9.746050 3.743066 4.831445 27 C 13.042411 11.337994 10.981142 4.881147 3.508997 28 C 13.212790 11.681956 11.180689 5.072638 2.595990 29 C 12.180106 10.794354 10.188614 4.225122 3.509229 30 C 10.852350 9.419872 8.847134 2.838790 4.832691 31 C 14.573934 13.090494 12.553263 6.477054 1.158031 32 H 2.151782 2.100874 3.128988 8.564647 16.168206 33 H 2.153088 3.226286 2.128824 7.334003 14.511174 34 H 5.897455 4.200919 4.476123 4.095997 11.191087 35 H 7.402268 6.849372 6.548347 5.492582 10.938544 36 H 6.015909 4.868404 4.027417 2.570612 9.722513 37 H 10.054412 8.028791 8.069415 3.351693 7.732160 38 H 11.851315 9.951089 9.796690 4.099388 5.634642 39 H 13.955143 12.179140 11.887643 5.847074 3.488646 40 H 12.498573 11.270189 10.563917 4.858567 3.489130 41 H 10.072764 8.790662 8.116379 2.463720 5.650720 42 H 3.931997 3.305297 2.070177 4.945710 12.132623 43 H 4.146390 2.796510 2.086430 5.127213 12.455695 11 12 13 14 15 11 C 0.000000 12 C 2.093101 0.000000 13 C 3.481677 2.537110 0.000000 14 C 4.058675 3.622931 1.516483 0.000000 15 C 4.630256 4.123146 2.682662 1.560878 0.000000 16 C 5.026571 5.057900 3.890904 2.586399 1.481531 17 C 5.719059 5.739067 4.980647 3.820040 2.454194 18 C 6.263791 5.854448 5.294666 4.365482 2.817867 19 C 5.707061 4.908000 4.480966 3.867353 2.423159 20 C 4.783790 3.852651 3.153200 2.665933 1.471836 21 C 5.472012 4.789839 2.596756 1.469787 1.577285 22 C 6.610817 6.175826 3.881170 2.616054 2.671883 23 C 8.507180 8.406353 6.082098 4.783937 4.869879 24 C 8.797545 8.378419 6.036687 4.829443 4.723293 25 C 10.196596 9.648364 7.316129 6.184786 5.964246 26 C 11.282985 10.873938 8.500919 7.331647 7.179942 27 C 12.574872 12.065492 9.705323 8.582914 8.358582 28 C 12.881696 12.164969 9.877323 8.846302 8.505865 29 C 11.953042 11.092771 8.887792 7.932506 7.518582 30 C 10.587874 9.788096 7.558159 6.561165 6.185728 31 C 14.280693 13.503681 11.239659 10.244335 9.867911 32 H 1.080353 3.137421 4.463949 4.874000 5.392679 33 H 3.152723 1.080371 2.872471 4.071825 4.445254 34 H 5.138989 5.499972 4.171091 2.766608 2.224232 35 H 7.326288 6.901983 6.326200 5.358619 3.800603 36 H 5.939904 4.879437 2.758618 2.181523 2.210482 37 H 9.280011 9.329199 7.023243 5.722634 5.843324 38 H 11.212587 10.991846 8.604087 7.386361 7.348682 39 H 13.428759 13.007781 10.623941 9.478297 9.295972 40 H 12.381849 11.370872 9.270670 8.414849 7.923495 41 H 9.910546 8.973188 6.840480 5.934979 5.484264 42 H 4.145062 2.665477 1.087030 2.177596 2.911985 43 H 3.901818 3.166321 1.093322 2.117278 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453016 0.000000 19 C 2.758797 2.369144 1.346056 0.000000 20 C 2.442442 2.733732 2.358455 1.332723 0.000000 21 C 2.635686 3.734906 4.063556 3.637926 2.650373 22 C 3.088571 4.138866 4.660623 4.591129 3.875183 23 C 4.716145 5.576496 6.321716 6.624430 6.135230 24 C 4.820858 5.567742 6.005729 6.185714 5.770221 25 C 6.076390 6.648157 6.898163 7.102447 6.836200 26 C 7.140197 7.693611 8.057513 8.377698 8.136445 27 C 8.348500 8.798897 9.029575 9.349431 9.199783 28 C 8.633488 8.990443 8.995503 9.219174 9.149813 29 C 7.788423 8.125095 7.983348 8.086656 8.024883 30 C 6.478280 6.915264 6.869478 6.946702 6.785745 31 C 9.999506 10.284600 10.206345 10.434191 10.433336 32 H 5.545076 6.156681 6.827334 6.427620 5.617470 33 H 5.554116 6.156258 6.029436 4.912785 3.902662 34 H 1.082993 2.110134 3.400636 3.841541 3.432883 35 H 3.304130 2.190353 1.088585 2.162413 3.331264 36 H 3.477797 4.390889 4.382159 3.706137 2.727275 37 H 5.538453 6.342140 7.176917 7.585784 7.140506 38 H 7.184693 7.807662 8.355368 8.744845 8.444625 39 H 9.206358 9.654367 9.957143 10.338444 10.192673 40 H 8.290591 8.543189 8.221386 8.237797 8.248005 41 H 5.938924 6.356791 6.161789 6.096958 5.930129 42 H 4.315951 5.255403 5.274477 4.259532 2.958185 43 H 4.670287 5.864436 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100861 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207698 4.267531 2.792416 29 C 6.488300 5.517896 4.955750 3.765187 2.422327 30 C 5.126398 4.131514 3.774783 2.485969 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297425 7.325425 9.051926 9.463192 10.891758 33 H 5.004955 6.456878 8.791502 8.601563 9.775757 34 H 2.958486 3.054352 4.257489 4.664566 6.008167 35 H 4.881876 5.286462 6.702403 6.299527 7.006668 36 H 1.085501 2.132698 4.487602 3.914778 4.949089 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298204 4.843574 2.718600 2.735295 2.162833 39 H 8.231051 6.870099 5.065385 4.654242 3.406311 40 H 6.949410 6.155287 5.899375 4.635142 3.406684 41 H 4.468932 3.733064 4.043130 2.677195 2.147317 42 H 2.751397 4.143585 6.477010 6.201742 7.348515 43 H 3.087603 4.117349 6.093126 6.141659 7.420870 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915171 13.234544 13.615053 12.741034 11.366014 33 H 11.059417 12.181477 12.161603 11.015839 9.766590 34 H 6.925910 8.205635 8.662948 7.960869 6.633946 35 H 8.109413 8.965358 8.854897 7.866311 6.879866 36 H 6.272926 7.337073 7.316470 6.227074 4.935404 37 H 2.908883 4.244457 5.283866 5.315224 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615429 9.730298 9.748850 8.657943 7.388625 43 H 8.523312 9.739223 9.983648 9.070141 7.753164 31 32 33 34 35 31 C 0.000000 32 H 15.027480 0.000000 33 H 13.451901 4.168916 0.000000 34 H 10.059055 5.528195 6.130965 0.000000 35 H 9.979436 7.856918 7.020307 4.186049 0.000000 36 H 8.635652 6.863085 4.858811 3.969501 5.130464 37 H 6.626120 9.746419 9.768513 4.951932 7.499787 38 H 4.586282 11.770462 11.275066 6.809499 8.467484 39 H 2.674207 14.048226 13.162652 8.982828 9.873093 40 H 2.674191 13.215129 11.196218 8.583168 8.042449 41 H 4.599868 10.737696 8.880628 6.245212 6.215587 42 H 11.057479 5.194264 2.568158 4.799966 6.248129 43 H 11.346131 4.809648 3.514652 4.755909 7.299889 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626185 2.241156 0.000000 39 H 8.338171 4.694481 2.459337 0.000000 40 H 6.546324 6.338278 4.959182 4.301983 0.000000 41 H 4.127269 4.792601 4.296595 4.958214 2.482307 42 H 2.485815 7.482483 8.849644 10.700981 8.920983 43 H 3.241993 6.968882 8.559644 10.612462 9.504755 41 42 43 41 H 0.000000 42 H 6.565895 0.000000 43 H 7.118359 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277764 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3977002535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000042 -0.000021 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000192 -0.000000264 -0.000001242 2 9 0.000000406 0.000001583 0.000000014 3 9 0.000000532 0.000001392 0.000000928 4 8 0.000000018 0.000001151 -0.000000593 5 1 0.000000273 0.000001384 -0.000000710 6 7 0.000000711 0.000002924 -0.000000231 7 7 0.000000155 0.000001845 -0.000000376 8 7 0.000000292 0.000001492 -0.000000073 9 7 0.000000078 -0.000000609 0.000000235 10 7 -0.000000461 -0.000003609 0.000000854 11 6 0.000000562 0.000002728 0.000000066 12 6 -0.000000101 0.000001736 -0.000000133 13 6 0.000000280 0.000001073 -0.000000222 14 6 -0.000000069 -0.000000633 -0.000000145 15 6 0.000000493 0.000001750 0.000000358 16 6 0.000000070 0.000000986 -0.000000051 17 6 0.000000015 0.000001008 0.000000180 18 6 0.000000173 0.000001329 0.000000836 19 6 0.000000470 0.000001651 0.000001166 20 6 -0.000000349 0.000000486 0.000000834 21 6 -0.000000216 0.000000323 -0.000000510 22 6 -0.000000027 -0.000000359 -0.000000083 23 6 -0.000000112 -0.000000854 -0.000001091 24 6 -0.000000233 -0.000001001 -0.000000515 25 6 -0.000000310 -0.000001680 -0.000000228 26 6 -0.000000375 -0.000002123 -0.000000615 27 6 -0.000000451 -0.000002579 -0.000000247 28 6 -0.000000367 -0.000002595 0.000000350 29 6 -0.000000224 -0.000002238 0.000000604 30 6 -0.000000222 -0.000001580 0.000000498 31 6 -0.000000480 -0.000003487 0.000000054 32 1 0.000000390 0.000002836 -0.000000629 33 1 0.000000303 0.000001789 0.000000837 34 1 0.000000128 0.000001061 -0.000000571 35 1 0.000000155 0.000001057 0.000000950 36 1 0.000000023 0.000000020 0.000000585 37 1 -0.000000199 -0.000000968 -0.000001411 38 1 -0.000000362 -0.000001860 -0.000001058 39 1 -0.000000467 -0.000002855 -0.000000709 40 1 -0.000000263 -0.000002454 0.000001109 41 1 -0.000000180 -0.000001503 0.000000752 42 1 0.000000100 0.000000833 0.000000489 43 1 0.000000032 0.000000815 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 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 0.000000540 RMS 0.000000133 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 61 92 133 DE= 2.41D-11 DEPred=-6.42D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02564 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53619 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.13390339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47351 0.42832 0.09817 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94963 0.00000 0.00001 0.00000 0.00001 2.94964 R22 2.77750 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 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3.06665 -0.00000 -0.00002 0.00000 -0.00001 3.06664 D55 -2.48406 -0.00000 -0.00002 0.00000 -0.00001 -2.48407 D56 0.52024 0.00000 -0.00001 0.00000 -0.00001 0.52024 D57 1.22966 -0.00000 -0.00002 0.00000 -0.00002 1.22964 D58 -2.04922 -0.00000 -0.00002 0.00000 -0.00002 -2.04924 D59 -0.20643 0.00000 -0.00001 0.00000 -0.00001 -0.20644 D60 -2.55847 0.00000 -0.00001 0.00000 -0.00001 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00001 -0.00000 -0.00001 -2.83370 D68 0.50814 -0.00000 -0.00001 -0.00000 -0.00001 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43521 -0.00000 -0.00001 -0.00000 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00001 0.00000 0.00001 -0.27040 D72 2.65591 0.00000 0.00001 0.00000 0.00001 2.65592 D73 2.74660 -0.00000 0.00001 -0.00000 0.00001 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11289 -0.00000 -0.00003 -0.00000 -0.00003 -0.11293 D76 3.01546 -0.00000 -0.00003 -0.00000 -0.00003 3.01543 D77 1.20665 -0.00000 -0.00003 -0.00000 -0.00003 1.20662 D78 -1.94818 -0.00000 -0.00002 -0.00000 -0.00003 -1.94821 D79 -2.73018 -0.00000 -0.00002 -0.00000 -0.00003 -2.73020 D80 0.39818 -0.00000 -0.00002 -0.00000 -0.00002 0.39815 D81 0.00819 0.00000 0.00000 -0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05907 -0.00000 -0.00001 -0.00000 -0.00001 -3.05908 D86 0.08384 -0.00000 -0.00001 -0.00000 -0.00001 0.08383 D87 0.08878 -0.00000 -0.00001 -0.00000 -0.00001 0.08876 D88 -3.05150 -0.00000 -0.00002 0.00000 -0.00002 -3.05152 D89 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 -0.00000 0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.424075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646329 5.301164 7.296629 2 9 0 -1.111851 7.921420 3.842694 3 9 0 3.888670 9.620260 3.883435 4 8 0 3.115073 5.624582 4.903698 5 1 0 3.257116 5.387646 3.965587 6 7 0 5.256358 7.457099 0.950229 7 7 0 4.349501 6.053184 2.457966 8 7 0 4.951253 7.088497 3.082104 9 7 0 2.054182 7.542690 8.479313 10 7 0 -0.390741 9.413262 15.446697 11 6 0 4.555721 6.320176 1.180936 12 6 0 5.483448 7.914712 2.169795 13 6 0 4.939471 7.173638 4.534502 14 6 0 3.539699 6.927061 5.063236 15 6 0 2.419467 8.005469 4.927338 16 6 0 1.063557 7.509380 4.595173 17 6 0 0.117147 8.360201 4.154969 18 6 0 0.345678 9.791524 4.256676 19 6 0 1.633322 10.180032 4.202789 20 6 0 2.658836 9.344520 4.365250 21 6 0 3.075376 7.577887 6.296565 22 6 0 2.296023 6.917897 7.364739 23 6 0 1.008635 5.522746 8.872126 24 6 0 1.323599 6.765067 9.351144 25 6 0 0.953261 7.318337 10.667590 26 6 0 0.296747 6.535726 11.627010 27 6 0 -0.052149 7.069649 12.857122 28 6 0 0.257852 8.404607 13.144284 29 6 0 0.916761 9.196112 12.197394 30 6 0 1.259987 8.651466 10.969012 31 6 0 -0.101451 8.963275 14.419634 32 1 0 4.187696 5.672911 0.398141 33 1 0 6.011195 8.818555 2.437658 34 1 0 0.834430 6.458578 4.722420 35 1 0 -0.485726 10.427501 4.555537 36 1 0 3.702615 8.371876 6.689584 37 1 0 0.444452 4.734123 9.347974 38 1 0 0.058180 5.498452 11.419052 39 1 0 -0.559722 6.460541 13.596417 40 1 0 1.154569 10.228805 12.426610 41 1 0 1.769765 9.255035 10.227711 42 1 0 5.325962 8.148609 4.820318 43 1 0 5.584706 6.391729 4.943942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826293 4.926265 4.195811 0.000000 5 H 3.701075 5.052029 4.280261 0.977940 0.000000 6 N 7.612960 7.009710 3.892754 4.855217 4.167972 7 N 5.593330 5.935836 3.868896 2.772926 1.977162 8 N 5.646176 6.167130 2.860252 2.972004 2.558034 9 N 2.567007 5.627205 5.366912 4.194002 5.144414 10 N 9.353214 11.721709 12.331474 11.738810 12.701509 11 C 6.848697 6.462996 4.317292 4.051947 3.210961 12 C 6.916541 6.804161 2.896338 4.281135 3.816737 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911979 16 C 3.537472 2.338462 3.597728 2.802921 3.116061 17 C 4.643935 1.341820 3.985707 4.126956 4.327974 18 C 5.576410 2.406877 3.566712 5.044957 5.287282 19 C 5.777142 3.573090 2.345619 4.841383 5.065564 20 C 5.095771 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002546 4.686019 2.898315 3.849624 23 C 1.714043 5.961987 7.069036 4.493983 5.398893 24 C 2.543265 6.132829 6.680386 4.928475 5.885576 25 C 3.989074 7.155949 7.742108 6.384724 7.345214 26 C 4.700821 8.031182 9.076300 7.346841 8.293327 27 C 6.077125 9.116380 10.127326 8.681962 9.635339 28 C 6.764192 9.414304 10.021177 9.154208 10.116626 29 C 6.302411 8.691439 8.839347 8.413466 9.367194 30 C 4.985998 7.546058 7.619314 7.027902 7.980539 31 C 8.197743 10.676049 11.285574 10.585175 11.547822 32 H 7.361106 6.708647 5.274301 4.631727 3.697841 33 H 7.418470 7.315515 2.690374 4.966925 4.657323 34 H 2.936893 2.588790 4.475322 2.435107 2.754832 35 H 6.191815 2.679667 4.498744 6.012903 6.305319 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444189 6.548974 8.099269 5.260867 6.108049 38 H 4.422161 8.039959 9.404652 7.197940 8.111696 39 H 6.774817 9.877961 11.140648 9.474508 10.415001 40 H 7.130230 9.173020 8.990633 9.035301 9.972284 41 H 4.923371 7.130967 6.698731 6.582945 7.508869 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715430 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680047 14.229095 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595474 13 C 3.609401 2.432177 1.454939 4.901289 12.349214 14 C 4.488283 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692458 3.264303 3.600573 10.978891 16 C 5.555891 4.181577 4.192935 4.008615 11.112845 17 C 6.123515 5.110280 5.112421 4.808366 11.352093 18 C 6.363719 5.765513 5.467843 5.080050 11.220604 19 C 5.578522 5.239553 4.671423 5.041960 11.450337 20 C 4.687414 4.162808 3.462843 4.531855 11.493611 21 C 5.775343 4.322379 3.753822 2.410076 9.955274 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308169 7.766553 24 C 9.301660 7.561664 7.250196 1.377874 6.863502 25 C 10.628406 8.974018 8.577667 2.459861 5.388405 26 C 11.808485 10.036386 9.746046 3.743067 4.831445 27 C 13.042410 11.337997 10.981137 4.881148 3.508997 28 C 13.212789 11.681959 11.180681 5.072638 2.595990 29 C 12.180106 10.794358 10.188605 4.225122 3.509229 30 C 10.852350 9.419876 8.847126 2.838790 4.832691 31 C 14.573934 13.090497 12.553255 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511153 34 H 5.897450 4.200931 4.476122 4.096015 11.191127 35 H 7.402234 6.849370 6.548335 5.492657 10.938696 36 H 6.015906 4.868407 4.027415 2.570606 9.722504 37 H 10.054410 8.028795 8.069415 3.351693 7.732160 38 H 11.851312 9.951092 9.796689 4.099389 5.634642 39 H 13.955141 12.179142 11.887639 5.847075 3.488646 40 H 12.498574 11.270194 10.563908 4.858567 3.489129 41 H 10.072764 8.790667 8.116370 2.463720 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132599 43 H 4.146392 2.796502 2.086430 5.127198 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123137 2.682664 1.560882 0.000000 16 C 5.026572 5.057884 3.890901 2.586398 1.481530 17 C 5.719048 5.739038 4.980641 3.820039 2.454193 18 C 6.263777 5.854416 5.294663 4.365485 2.817868 19 C 5.707058 4.907974 4.480966 3.867359 2.423163 20 C 4.783795 3.852637 3.153200 2.665935 1.471834 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783935 4.869878 24 C 8.797547 8.378412 6.036680 4.829441 4.723302 25 C 10.196600 9.648356 7.316119 6.184784 5.964260 26 C 11.282987 10.873931 8.500912 7.331645 7.179950 27 C 12.574876 12.065484 9.705313 8.582911 8.358595 28 C 12.881701 12.164960 9.877307 8.846299 8.505885 29 C 11.953049 11.092761 8.887773 7.932504 7.518608 30 C 10.587880 9.788087 7.558142 6.561163 6.185752 31 C 14.280698 13.503671 11.239641 10.244332 9.867932 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138995 5.499962 4.171090 2.766607 2.224232 35 H 7.326271 6.901950 6.326202 5.358627 3.800608 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329195 7.023244 5.722632 5.843322 38 H 11.212588 10.991842 8.604085 7.386359 7.348684 39 H 13.428761 13.007774 10.623932 9.478295 9.295982 40 H 12.381858 11.370861 9.270647 8.414847 7.923526 41 H 9.910555 8.973178 6.840459 5.934976 5.484294 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576511 6.321737 6.624444 6.135230 24 C 4.820880 5.567783 6.005779 6.185748 5.770231 25 C 6.076423 6.648218 6.898234 7.102495 6.836219 26 C 7.140220 7.693658 8.057570 8.377736 8.136458 27 C 8.348531 8.798957 9.029648 9.349479 9.199802 28 C 8.633533 8.990526 8.995600 9.219239 9.149841 29 C 7.788478 8.125191 7.983461 8.086734 8.024919 30 C 6.478331 6.915352 6.869581 6.946774 6.785777 31 C 9.999555 10.284689 10.206450 10.434263 10.433368 32 H 5.545082 6.156676 6.827325 6.427621 5.617480 33 H 5.554092 6.156220 6.029393 4.912747 3.902636 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727276 37 H 5.538453 6.342151 7.176934 7.585794 7.140503 38 H 7.184702 7.807687 8.355402 8.744868 8.444629 39 H 9.206383 9.654418 9.957206 10.338486 10.192688 40 H 8.290655 8.543300 8.221517 8.237889 8.248048 41 H 5.938984 6.356892 6.161908 6.097042 5.930169 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955751 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230374 32 H 6.297428 7.325429 9.051928 9.463198 10.891767 33 H 5.004944 6.456868 8.791493 8.601550 9.775743 34 H 2.958483 3.054354 4.257487 4.664580 6.008191 35 H 4.881898 5.286498 6.702438 6.299597 7.006766 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843574 2.718599 2.735295 2.162833 39 H 8.231052 6.870099 5.065384 4.654243 3.406311 40 H 6.949411 6.155288 5.899376 4.635143 3.406684 41 H 4.468932 3.733064 4.043131 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348501 43 H 3.087604 4.117347 6.093127 6.141648 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615065 12.741049 11.366028 33 H 11.059404 12.181463 12.161585 11.015818 9.766571 34 H 6.925924 8.205657 8.662982 7.960911 6.633986 35 H 8.109495 8.965460 8.855031 7.866464 6.880005 36 H 6.272923 7.337068 7.316462 6.227063 4.935394 37 H 2.908882 4.244457 5.283866 5.315225 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615419 9.730285 9.748830 8.657919 7.388603 43 H 8.523300 9.739205 9.983619 9.070107 7.753133 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059092 5.528205 6.130948 0.000000 35 H 9.979581 7.856904 7.020264 4.186049 0.000000 36 H 8.635644 6.863087 4.858800 3.969499 5.130492 37 H 6.626120 9.746420 9.768505 4.951927 7.499816 38 H 4.586281 11.770463 11.275057 6.809500 8.467537 39 H 2.674206 14.048232 13.162640 8.982844 9.873183 40 H 2.674191 13.215146 11.196195 8.583219 8.042626 41 H 4.599868 10.737712 8.880607 6.245259 6.215744 42 H 11.057457 5.194264 2.568160 4.799964 6.248134 43 H 11.346099 4.809641 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626186 2.241153 0.000000 39 H 8.338169 4.694480 2.459337 0.000000 40 H 6.546311 6.338280 4.959182 4.301983 0.000000 41 H 4.127254 4.792602 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849641 10.700970 8.920954 43 H 3.241992 6.968885 8.559642 10.612448 9.504714 41 42 43 41 H 0.000000 42 H 6.565868 0.000000 43 H 7.118322 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965360203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000020 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2735 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000077 -0.000000176 -0.000001040 2 9 0.000000175 0.000001433 -0.000000077 3 9 0.000000258 0.000001270 0.000001029 4 8 0.000000070 0.000000874 -0.000000804 5 1 0.000000117 0.000001254 -0.000000922 6 7 0.000000357 0.000002508 0.000000190 7 7 0.000000224 0.000001903 -0.000000556 8 7 0.000000255 0.000001637 -0.000000045 9 7 -0.000000161 -0.000000734 -0.000000075 10 7 -0.000000520 -0.000003698 0.000000623 11 6 0.000000340 0.000002457 -0.000000442 12 6 0.000000346 0.000001996 0.000000362 13 6 0.000000097 0.000000952 0.000000035 14 6 0.000000112 0.000000812 -0.000000220 15 6 0.000000191 0.000000845 0.000000223 16 6 0.000000140 0.000001040 -0.000000120 17 6 0.000000225 0.000001339 0.000000197 18 6 0.000000341 0.000001272 0.000000844 19 6 0.000000239 0.000001040 0.000001144 20 6 0.000000136 0.000001270 0.000000754 21 6 0.000000051 0.000000245 0.000000034 22 6 -0.000000045 -0.000000160 -0.000000232 23 6 -0.000000198 -0.000000804 -0.000000959 24 6 -0.000000154 -0.000001042 -0.000000428 25 6 -0.000000244 -0.000001620 -0.000000207 26 6 -0.000000329 -0.000002015 -0.000000590 27 6 -0.000000398 -0.000002555 -0.000000368 28 6 -0.000000389 -0.000002717 0.000000235 29 6 -0.000000304 -0.000002307 0.000000624 30 6 -0.000000240 -0.000001793 0.000000400 31 6 -0.000000432 -0.000003244 0.000000485 32 1 0.000000358 0.000002830 -0.000000714 33 1 0.000000334 0.000001858 0.000000795 34 1 0.000000105 0.000000990 -0.000000593 35 1 0.000000240 0.000001120 0.000001118 36 1 0.000000040 0.000000049 0.000000449 37 1 -0.000000249 -0.000001038 -0.000001368 38 1 -0.000000352 -0.000001946 -0.000001060 39 1 -0.000000466 -0.000002880 -0.000000677 40 1 -0.000000288 -0.000002401 0.000001098 41 1 -0.000000172 -0.000001456 0.000000715 42 1 0.000000159 0.000000835 0.000000452 43 1 0.000000107 0.000000758 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000023 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= -2.27D-11 DEPred=-4.42D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.76087395D-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: 0.50922 0.49078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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3.06664 D55 -2.48407 -0.00000 0.00001 -0.00001 0.00000 -2.48407 D56 0.52024 0.00000 0.00000 -0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00001 -0.00001 0.00000 1.22964 D58 -2.04924 0.00000 0.00001 -0.00001 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00001 0.00000 -0.00000 2.65592 D73 2.74661 0.00000 -0.00000 0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00002 -0.00002 -0.00000 -0.11293 D76 3.01543 0.00000 0.00002 -0.00002 -0.00000 3.01543 D77 1.20662 0.00000 0.00001 -0.00001 -0.00000 1.20662 D78 -1.94821 0.00000 0.00001 -0.00001 -0.00000 -1.94821 D79 -2.73020 0.00000 0.00001 -0.00001 -0.00000 -2.73020 D80 0.39815 0.00000 0.00001 -0.00001 -0.00000 0.39815 D81 0.00819 -0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05908 0.00000 0.00001 0.00000 0.00001 -3.05907 D86 0.08383 0.00000 0.00001 0.00000 0.00001 0.08384 D87 0.08876 0.00000 0.00001 0.00000 0.00001 0.08877 D88 -3.05152 0.00000 0.00001 0.00000 0.00001 -3.05150 D89 -3.13539 0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01191 0.00000 0.00000 0.00000 0.00000 0.01191 D91 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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=-1.675041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646325 5.301165 7.296628 2 9 0 -1.111850 7.921426 3.842693 3 9 0 3.888672 9.620259 3.883434 4 8 0 3.115070 5.624582 4.903697 5 1 0 3.257114 5.387646 3.965586 6 7 0 5.256360 7.457096 0.950230 7 7 0 4.349500 6.053183 2.457966 8 7 0 4.951254 7.088495 3.082104 9 7 0 2.054181 7.542690 8.479313 10 7 0 -0.390742 9.413261 15.446697 11 6 0 4.555721 6.320174 1.180936 12 6 0 5.483450 7.914709 2.169796 13 6 0 4.939471 7.173636 4.534502 14 6 0 3.539698 6.927060 5.063235 15 6 0 2.419468 8.005470 4.927338 16 6 0 1.063557 7.509382 4.595172 17 6 0 0.117148 8.360205 4.154969 18 6 0 0.345680 9.791528 4.256677 19 6 0 1.633325 10.180034 4.202790 20 6 0 2.658838 9.344521 4.365250 21 6 0 3.075375 7.577886 6.296565 22 6 0 2.296021 6.917897 7.364739 23 6 0 1.008631 5.522747 8.872125 24 6 0 1.323598 6.765067 9.351143 25 6 0 0.953260 7.318337 10.667590 26 6 0 0.296757 6.535722 11.627014 27 6 0 -0.052139 7.069645 12.857126 28 6 0 0.257852 8.404607 13.144284 29 6 0 0.916751 9.196115 12.197390 30 6 0 1.259977 8.651469 10.969008 31 6 0 -0.101451 8.963274 14.419634 32 1 0 4.187696 5.672910 0.398141 33 1 0 6.011198 8.818552 2.437659 34 1 0 0.834429 6.458581 4.722418 35 1 0 -0.485722 10.427505 4.555539 36 1 0 3.702615 8.371875 6.689584 37 1 0 0.444447 4.734125 9.347973 38 1 0 0.058199 5.498446 11.419059 39 1 0 -0.559704 6.460535 13.596424 40 1 0 1.154551 10.228810 12.426603 41 1 0 1.769748 9.255040 10.227705 42 1 0 5.325963 8.148606 4.820319 43 1 0 5.584705 6.391726 4.943943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826293 4.926265 4.195811 0.000000 5 H 3.701075 5.052029 4.280261 0.977940 0.000000 6 N 7.612960 7.009711 3.892754 4.855217 4.167971 7 N 5.593330 5.935836 3.868896 2.772926 1.977161 8 N 5.646177 6.167131 2.860252 2.972004 2.558034 9 N 2.567007 5.627206 5.366913 4.194002 5.144414 10 N 9.353214 11.721710 12.331475 11.738810 12.701509 11 C 6.848697 6.462997 4.317292 4.051947 3.210961 12 C 6.916541 6.804162 2.896338 4.281135 3.816737 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960918 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911979 16 C 3.537472 2.338462 3.597728 2.802921 3.116061 17 C 4.643935 1.341820 3.985707 4.126956 4.327974 18 C 5.576409 2.406877 3.566712 5.044957 5.287282 19 C 5.777142 3.573089 2.345619 4.841382 5.065564 20 C 5.095771 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264344 2.399387 3.203693 22 C 1.743722 5.002546 4.686019 2.898316 3.849624 23 C 1.714043 5.961987 7.069036 4.493983 5.398894 24 C 2.543265 6.132830 6.680387 4.928475 5.885576 25 C 3.989074 7.155950 7.742109 6.384724 7.345214 26 C 4.700821 8.031190 9.076302 7.346840 8.293327 27 C 6.077125 9.116388 10.127328 8.681962 9.635339 28 C 6.764192 9.414305 10.021178 9.154207 10.116626 29 C 6.302411 8.691434 8.839348 8.413466 9.367194 30 C 4.985998 7.546052 7.619314 7.027903 7.980540 31 C 8.197743 10.676050 11.285576 10.585175 11.547822 32 H 7.361106 6.708648 5.274301 4.631727 3.697840 33 H 7.418471 7.315516 2.690375 4.966925 4.657323 34 H 2.936894 2.588790 4.475322 2.435106 2.754832 35 H 6.191814 2.679668 4.498744 6.012902 6.305319 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444189 6.548973 8.099270 5.260868 6.108049 38 H 4.422160 8.039974 9.404654 7.197938 8.111695 39 H 6.774816 9.877972 11.140650 9.474507 10.415000 40 H 7.130230 9.173010 8.990633 9.035302 9.972284 41 H 4.923371 7.130954 6.698730 6.582946 7.508870 42 H 5.270651 6.515582 2.260380 3.356441 3.554378 43 H 4.715430 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680048 14.229095 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190848 14.595475 13 C 3.609401 2.432177 1.454939 4.901289 12.349214 14 C 4.488283 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692459 3.264303 3.600573 10.978892 16 C 5.555892 4.181577 4.192935 4.008616 11.112846 17 C 6.123517 5.110281 5.112422 4.808366 11.352093 18 C 6.363720 5.765514 5.467843 5.080050 11.220604 19 C 5.578523 5.239553 4.671424 5.041960 11.450338 20 C 4.687415 4.162809 3.462844 4.531856 11.493612 21 C 5.775343 4.322379 3.753823 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308169 7.766552 24 C 9.301660 7.561664 7.250196 1.377874 6.863502 25 C 10.628406 8.974018 8.577667 2.459861 5.388405 26 C 11.808485 10.036385 9.746045 3.743066 4.831445 27 C 13.042410 11.337996 10.981136 4.881148 3.508997 28 C 13.212790 11.681960 11.180681 5.072638 2.595990 29 C 12.180107 10.794358 10.188607 4.225122 3.509229 30 C 10.852351 9.419877 8.847128 2.838791 4.832691 31 C 14.573934 13.090497 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153088 3.226285 2.128824 7.333989 14.511154 34 H 5.897450 4.200931 4.476122 4.096016 11.191128 35 H 7.402236 6.849371 6.548336 5.492657 10.938695 36 H 6.015906 4.868407 4.027415 2.570606 9.722504 37 H 10.054410 8.028795 8.069415 3.351693 7.732159 38 H 11.851311 9.951090 9.796686 4.099388 5.634642 39 H 13.955141 12.179141 11.887637 5.847074 3.488646 40 H 12.498575 11.270195 10.563910 4.858567 3.489129 41 H 10.072766 8.790669 8.116373 2.463721 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132600 43 H 4.146392 2.796502 2.086430 5.127198 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630263 4.123138 2.682664 1.560882 0.000000 16 C 5.026573 5.057884 3.890901 2.586398 1.481530 17 C 5.719049 5.739039 4.980641 3.820039 2.454194 18 C 6.263778 5.854417 5.294663 4.365485 2.817868 19 C 5.707059 4.907975 4.480966 3.867359 2.423163 20 C 4.783795 3.852637 3.153200 2.665936 1.471834 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783935 4.869878 24 C 8.797547 8.378413 6.036680 4.829441 4.723302 25 C 10.196601 9.648356 7.316118 6.184784 5.964261 26 C 11.282987 10.873930 8.500909 7.331644 7.179952 27 C 12.574876 12.065484 9.705311 8.582911 8.358597 28 C 12.881702 12.164961 9.877307 8.846299 8.505886 29 C 11.953050 11.092763 8.887775 7.932504 7.518607 30 C 10.587881 9.788088 7.558144 6.561164 6.185750 31 C 14.280699 13.503671 11.239641 10.244332 9.867933 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138995 5.499962 4.171090 2.766607 2.224232 35 H 7.326272 6.901951 6.326202 5.358627 3.800608 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329195 7.023244 5.722632 5.843322 38 H 11.212587 10.991840 8.604081 7.386357 7.348687 39 H 13.428761 13.007773 10.623929 9.478294 9.295985 40 H 12.381859 11.370863 9.270651 8.414848 7.923524 41 H 9.910555 8.973180 6.840464 5.934978 5.484291 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576511 6.321737 6.624444 6.135230 24 C 4.820881 5.567784 6.005779 6.185748 5.770232 25 C 6.076424 6.648219 6.898234 7.102495 6.836220 26 C 7.140224 7.693664 8.057577 8.377740 8.136460 27 C 8.348535 8.798963 9.029653 9.349483 9.199805 28 C 8.633534 8.990526 8.995601 9.219240 9.149842 29 C 7.788475 8.125187 7.983456 8.086730 8.024918 30 C 6.478328 6.915347 6.869575 6.946770 6.785776 31 C 9.999555 10.284690 10.206451 10.434264 10.433368 32 H 5.545083 6.156677 6.827327 6.427622 5.617481 33 H 5.554092 6.156221 6.029395 4.912748 3.902637 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727277 37 H 5.538453 6.342150 7.176933 7.585793 7.140504 38 H 7.184709 7.807698 8.355413 8.744875 8.444633 39 H 9.206389 9.654427 9.957214 10.338492 10.192691 40 H 8.290650 8.543292 8.221508 8.237883 8.248046 41 H 5.938977 6.356881 6.161896 6.097034 5.930165 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100861 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488301 5.517897 4.955750 3.765188 2.422328 30 C 5.126400 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297428 7.325429 9.051929 9.463198 10.891767 33 H 5.004944 6.456868 8.791494 8.601550 9.775743 34 H 2.958483 3.054355 4.257488 4.664581 6.008192 35 H 4.881897 5.286497 6.702437 6.299597 7.006766 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298204 4.843574 2.718600 2.735295 2.162833 39 H 8.231052 6.870098 5.065384 4.654243 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406684 41 H 4.468933 3.733065 4.043130 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348500 43 H 3.087604 4.117347 6.093126 6.141647 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615065 12.741049 11.366028 33 H 11.059403 12.181462 12.161586 11.015820 9.766573 34 H 6.925929 8.205661 8.662983 7.960909 6.633983 35 H 8.109502 8.965465 8.855031 7.866457 6.879997 36 H 6.272921 7.337067 7.316462 6.227065 4.935395 37 H 2.908882 4.244456 5.283865 5.315224 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615417 9.730283 9.748830 8.657921 7.388606 43 H 8.523295 9.739202 9.983619 9.070109 7.753136 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059093 5.528205 6.130948 0.000000 35 H 9.979580 7.856906 7.020265 4.186049 0.000000 36 H 8.635644 6.863087 4.858801 3.969500 5.130491 37 H 6.626119 9.746421 9.768505 4.951928 7.499814 38 H 4.586281 11.770464 11.275054 6.809508 8.467549 39 H 2.674206 14.048232 13.162638 8.982850 9.873193 40 H 2.674191 13.215147 11.196198 8.583215 8.042614 41 H 4.599868 10.737712 8.880610 6.245253 6.215729 42 H 11.057457 5.194264 2.568160 4.799963 6.248134 43 H 11.346098 4.809641 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626183 2.241154 0.000000 39 H 8.338167 4.694481 2.459337 0.000000 40 H 6.546314 6.338279 4.959182 4.301983 0.000000 41 H 4.127258 4.792601 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849636 10.700967 8.920958 43 H 3.241992 6.968885 8.559634 10.612442 9.504719 41 42 43 41 H 0.000000 42 H 6.565872 0.000000 43 H 7.118328 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964943741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2131 1797. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000074 -0.000000153 -0.000001040 2 9 0.000000188 0.000001434 -0.000000078 3 9 0.000000201 0.000001265 0.000001046 4 8 0.000000084 0.000000871 -0.000000795 5 1 0.000000117 0.000001246 -0.000000937 6 7 0.000000335 0.000002507 0.000000206 7 7 0.000000257 0.000001876 -0.000000567 8 7 0.000000241 0.000001652 -0.000000011 9 7 -0.000000130 -0.000000735 -0.000000089 10 7 -0.000000509 -0.000003688 0.000000668 11 6 0.000000341 0.000002462 -0.000000466 12 6 0.000000351 0.000002008 0.000000340 13 6 0.000000088 0.000000948 0.000000056 14 6 0.000000109 0.000000873 -0.000000182 15 6 0.000000185 0.000000884 0.000000158 16 6 0.000000195 0.000001021 -0.000000080 17 6 0.000000147 0.000001377 0.000000194 18 6 0.000000304 0.000001224 0.000000855 19 6 0.000000289 0.000001117 0.000001112 20 6 0.000000193 0.000001183 0.000000782 21 6 0.000000082 0.000000196 0.000000081 22 6 -0.000000053 -0.000000142 -0.000000282 23 6 -0.000000200 -0.000000844 -0.000000970 24 6 -0.000000177 -0.000001026 -0.000000410 25 6 -0.000000235 -0.000001617 -0.000000229 26 6 -0.000000396 -0.000002018 -0.000000557 27 6 -0.000000419 -0.000002434 -0.000000357 28 6 -0.000000407 -0.000002676 0.000000317 29 6 -0.000000315 -0.000002387 0.000000728 30 6 -0.000000197 -0.000001766 0.000000441 31 6 -0.000000389 -0.000003332 0.000000263 32 1 0.000000365 0.000002820 -0.000000714 33 1 0.000000323 0.000001867 0.000000798 34 1 0.000000100 0.000000989 -0.000000586 35 1 0.000000233 0.000001125 0.000001085 36 1 0.000000028 0.000000042 0.000000435 37 1 -0.000000253 -0.000001042 -0.000001360 38 1 -0.000000400 -0.000001942 -0.000001084 39 1 -0.000000499 -0.000002869 -0.000000718 40 1 -0.000000239 -0.000002431 0.000001099 41 1 -0.000000127 -0.000001466 0.000000719 42 1 0.000000157 0.000000822 0.000000445 43 1 0.000000105 0.000000760 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000052 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.32D-11 DEPred=-1.68D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.73558243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09840 0.90160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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3.06664 D55 -2.48407 -0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 -0.00000 0.00000 0.00000 1.22965 D58 -2.04924 -0.00000 -0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 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D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000011 0.000004 NO Predicted change in Energy=-6.284955D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646345 5.301156 7.296634 2 9 0 -1.111852 7.921431 3.842715 3 9 0 3.888673 9.620257 3.883432 4 8 0 3.115073 5.624579 4.903695 5 1 0 3.257111 5.387646 3.965583 6 7 0 5.256353 7.457100 0.950224 7 7 0 4.349490 6.053188 2.457959 8 7 0 4.951251 7.088495 3.082098 9 7 0 2.054186 7.542687 8.479313 10 7 0 -0.390765 9.413271 15.446683 11 6 0 4.555708 6.320181 1.180929 12 6 0 5.483449 7.914708 2.169790 13 6 0 4.939473 7.173633 4.534496 14 6 0 3.539702 6.927057 5.063234 15 6 0 2.419472 8.005468 4.927342 16 6 0 1.063560 7.509382 4.595181 17 6 0 0.117149 8.360207 4.154986 18 6 0 0.345683 9.791529 4.256697 19 6 0 1.633328 10.180034 4.202804 20 6 0 2.658841 9.344519 4.365256 21 6 0 3.075384 7.577882 6.296567 22 6 0 2.296032 6.917892 7.364741 23 6 0 1.008648 5.522740 8.872130 24 6 0 1.323606 6.765063 9.351144 25 6 0 0.953262 7.318336 10.667588 26 6 0 0.296754 6.535724 11.627011 27 6 0 -0.052148 7.069650 12.857120 28 6 0 0.257841 8.404612 13.144276 29 6 0 0.916745 9.196118 12.197383 30 6 0 1.259977 8.651469 10.969004 31 6 0 -0.101468 8.963282 14.419623 32 1 0 4.187676 5.672921 0.398134 33 1 0 6.011204 8.818547 2.437653 34 1 0 0.834431 6.458581 4.722426 35 1 0 -0.485716 10.427507 4.555567 36 1 0 3.702626 8.371869 6.689585 37 1 0 0.444468 4.734116 9.347980 38 1 0 0.058196 5.498447 11.419057 39 1 0 -0.559717 6.460541 13.596416 40 1 0 1.154544 10.228814 12.426595 41 1 0 1.769751 9.255039 10.227702 42 1 0 5.325967 8.148602 4.820313 43 1 0 5.584708 6.391722 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944125 5.281374 0.000000 4 O 2.826292 4.926266 4.195812 0.000000 5 H 3.701074 5.052029 4.280259 0.977940 0.000000 6 N 7.612961 7.009718 3.892751 4.855218 4.167973 7 N 5.593329 5.935835 3.868890 2.772925 1.977162 8 N 5.646176 6.167133 2.860250 2.972005 2.558035 9 N 2.567007 5.627191 5.366913 4.194003 5.144413 10 N 9.353214 11.721673 12.331472 11.738811 12.701509 11 C 6.848698 6.462998 4.317287 4.051947 3.210962 12 C 6.916542 6.804169 2.896339 4.281136 3.816739 13 C 4.688313 6.136473 2.741174 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677578 3.695095 2.419885 2.480535 2.911977 16 C 3.537478 2.338462 3.597728 2.802922 3.116059 17 C 4.643942 1.341820 3.985707 4.126957 4.327973 18 C 5.576414 2.406877 3.566712 5.044958 5.287282 19 C 5.777145 3.573089 2.345619 4.841382 5.065563 20 C 5.095775 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865424 3.264346 2.399387 3.203692 22 C 1.743722 5.002541 4.686021 2.898316 3.849624 23 C 1.714043 5.961984 7.069038 4.493983 5.398893 24 C 2.543265 6.132816 6.680388 4.928475 5.885575 25 C 3.989074 7.155928 7.742109 6.384724 7.345213 26 C 4.700821 8.031165 9.076301 7.346842 8.293327 27 C 6.077125 9.116358 10.127326 8.681963 9.635339 28 C 6.764192 9.414274 10.021176 9.154208 10.116626 29 C 6.302411 8.691404 8.839346 8.413467 9.367193 30 C 4.985998 7.546027 7.619313 7.027903 7.980539 31 C 8.197743 10.676015 11.285573 10.585176 11.547822 32 H 7.361106 6.708647 5.274294 4.631727 3.697841 33 H 7.418472 7.315527 2.690381 4.966927 4.657325 34 H 2.936901 2.588791 4.475321 2.435107 2.754830 35 H 6.191818 2.679668 4.498744 6.012902 6.305318 36 H 3.745141 5.611306 3.076943 3.328997 4.065004 37 H 2.444189 6.548973 8.099272 5.260867 6.108048 38 H 4.422161 8.039951 9.404654 7.197941 8.111696 39 H 6.774817 9.877942 11.140648 9.474509 10.415001 40 H 7.130230 9.172980 8.990630 9.035302 9.972283 41 H 4.923370 7.130932 6.698729 6.582946 7.508868 42 H 5.270649 6.515582 2.260382 3.356441 3.554379 43 H 4.715426 6.956766 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142410 0.000000 10 N 15.680047 14.229095 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190850 14.595478 13 C 3.609401 2.432177 1.454939 4.901292 12.349220 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915900 3.692454 3.264302 3.600569 10.978883 16 C 5.555895 4.181573 4.192936 4.008606 11.112828 17 C 6.123522 5.110278 5.112424 4.808352 11.352064 18 C 6.363726 5.765511 5.467845 5.080035 11.220571 19 C 5.578526 5.239549 4.671424 5.041949 11.450314 20 C 4.687416 4.162804 3.462843 4.531851 11.493601 21 C 5.775344 4.322377 3.753823 2.410076 9.955274 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194637 7.251496 7.177756 2.308169 7.766552 24 C 9.301660 7.561663 7.250197 1.377874 6.863502 25 C 10.628406 8.974017 8.577669 2.459861 5.388405 26 C 11.808486 10.036385 9.746047 3.743067 4.831445 27 C 13.042411 11.337996 10.981139 4.881148 3.508997 28 C 13.212790 11.681959 11.180684 5.072638 2.595990 29 C 12.180106 10.794357 10.188608 4.225122 3.509229 30 C 10.852350 9.419875 8.847129 2.838790 4.832691 31 C 14.573934 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168215 33 H 2.153088 3.226285 2.128824 7.333993 14.511160 34 H 5.897452 4.200927 4.476122 4.096009 11.191112 35 H 7.402242 6.849368 6.548338 5.492638 10.938652 36 H 6.015907 4.868405 4.027415 2.570608 9.722507 37 H 10.054411 8.028794 8.069415 3.351693 7.732160 38 H 11.851313 9.951091 9.796689 4.099389 5.634642 39 H 13.955142 12.179142 11.887640 5.847075 3.488646 40 H 12.498574 11.270192 10.563911 4.858567 3.489129 41 H 10.072764 8.790666 8.116373 2.463720 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132607 43 H 4.146392 2.796505 2.086430 5.127203 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630260 4.123140 2.682663 1.560881 0.000000 16 C 5.026571 5.057888 3.890902 2.586398 1.481530 17 C 5.719049 5.739046 4.980642 3.820040 2.454194 18 C 6.263778 5.854424 5.294663 4.365485 2.817868 19 C 5.707057 4.907981 4.480966 3.867358 2.423162 20 C 4.783792 3.852641 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596755 1.469787 1.577284 22 C 6.610819 6.175823 3.881169 2.616053 2.671885 23 C 8.507181 8.406350 6.082098 4.783935 4.869879 24 C 8.797547 8.378415 6.036682 4.829441 4.723299 25 C 10.196599 9.648359 7.316122 6.184785 5.964256 26 C 11.282986 10.873934 8.500914 7.331646 7.179947 27 C 12.574875 12.065487 9.705316 8.582912 8.358591 28 C 12.881700 12.164963 9.877312 8.846300 8.505878 29 C 11.953047 11.092764 8.887780 7.932505 7.518599 30 C 10.587878 9.788090 7.558147 6.561164 6.185744 31 C 14.280696 13.503674 11.239647 10.244333 9.867925 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071821 4.445242 34 H 5.138994 5.499966 4.171090 2.766607 2.224232 35 H 7.326273 6.901958 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280012 9.329196 7.023243 5.722632 5.843323 38 H 11.212588 10.991843 8.604086 7.386359 7.348683 39 H 13.428761 13.007777 10.623935 9.478296 9.295979 40 H 12.381855 11.370864 9.270655 8.414848 7.923516 41 H 9.910552 8.973181 6.840466 5.934977 5.484284 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901815 3.166324 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637934 2.650373 22 C 3.088577 4.138880 4.660642 4.591142 3.875185 23 C 4.716149 5.576508 6.321733 6.624441 6.135231 24 C 4.820873 5.567772 6.005766 6.185739 5.770228 25 C 6.076413 6.648200 6.898214 7.102481 6.836213 26 C 7.140212 7.693644 8.057555 8.377725 8.136454 27 C 8.348521 8.798940 9.029627 9.349465 9.199796 28 C 8.633518 8.990501 8.995572 9.219220 9.149832 29 C 7.788460 8.125162 7.983428 8.086710 8.024908 30 C 6.478315 6.915326 6.869552 6.946753 6.785767 31 C 9.999538 10.284662 10.206419 10.434241 10.433357 32 H 5.545079 6.156674 6.827324 6.427618 5.617475 33 H 5.554099 6.156231 6.029406 4.912758 3.902644 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382173 3.706147 2.727277 37 H 5.538454 6.342150 7.176932 7.585792 7.140505 38 H 7.184699 7.807681 8.355394 8.744862 8.444628 39 H 9.206375 9.654403 9.957188 10.338474 10.192683 40 H 8.290635 8.543266 8.221478 8.237861 8.248035 41 H 5.938966 6.356862 6.161874 6.097017 5.930157 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230374 32 H 6.297427 7.325427 9.051928 9.463196 10.891764 33 H 5.004947 6.456871 8.791496 8.601554 9.775747 34 H 2.958483 3.054353 4.257487 4.664575 6.008182 35 H 4.881893 5.286490 6.702431 6.299580 7.006740 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843574 2.718599 2.735295 2.162833 39 H 8.231052 6.870099 5.065384 4.654243 3.406311 40 H 6.949411 6.155288 5.899376 4.635143 3.406684 41 H 4.468932 3.733065 4.043131 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201734 7.348504 43 H 3.087604 4.117348 6.093126 6.141652 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915175 13.234549 13.615061 12.741044 11.366023 33 H 11.059408 12.181468 12.161591 11.015825 9.766577 34 H 6.925918 8.205649 8.662970 7.960897 6.633972 35 H 8.109473 8.965432 8.854993 7.866421 6.879966 36 H 6.272924 7.337070 7.316465 6.227067 4.935397 37 H 2.908882 4.244456 5.283866 5.315224 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615422 9.730289 9.748836 8.657926 7.388610 43 H 8.523304 9.739212 9.983629 9.070118 7.753144 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059079 5.528202 6.130954 0.000000 35 H 9.979539 7.856904 7.020276 4.186049 0.000000 36 H 8.635647 6.863086 4.858803 3.969500 5.130486 37 H 6.626120 9.746420 9.768507 4.951929 7.499811 38 H 4.586281 11.770463 11.275060 6.809498 8.467524 39 H 2.674206 14.048230 13.162644 8.982837 9.873159 40 H 2.674191 13.215140 11.196203 8.583202 8.042575 41 H 4.599868 10.737706 8.880614 6.245243 6.215700 42 H 11.057464 5.194264 2.568159 4.799964 6.248133 43 H 11.346110 4.809643 3.514658 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626185 2.241153 0.000000 39 H 8.338170 4.694480 2.459337 0.000000 40 H 6.546316 6.338279 4.959182 4.301983 0.000000 41 H 4.127259 4.792602 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849642 10.700973 8.920963 43 H 3.241992 6.968884 8.559643 10.612453 9.504728 41 42 43 41 H 0.000000 42 H 6.565876 0.000000 43 H 7.118334 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968672210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000016 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000000150 -0.000001044 2 9 0.000000191 0.000001451 -0.000000079 3 9 0.000000315 0.000001304 0.000000988 4 8 0.000000046 0.000000878 -0.000000832 5 1 0.000000139 0.000001276 -0.000000890 6 7 0.000000398 0.000002566 0.000000118 7 7 0.000000259 0.000001882 -0.000000534 8 7 0.000000217 0.000001631 -0.000000059 9 7 -0.000000061 -0.000000709 -0.000000007 10 7 -0.000000472 -0.000003721 0.000000618 11 6 0.000000299 0.000002411 -0.000000358 12 6 0.000000323 0.000002007 0.000000416 13 6 0.000000175 0.000000983 -0.000000049 14 6 0.000000154 0.000000673 -0.000000236 15 6 0.000000036 0.000000819 0.000000234 16 6 0.000000108 0.000001086 -0.000000106 17 6 0.000000294 0.000001223 0.000000252 18 6 0.000000156 0.000001141 0.000000861 19 6 0.000000252 0.000001379 0.000001047 20 6 0.000000280 0.000001051 0.000000879 21 6 -0.000000036 0.000000279 0.000000056 22 6 -0.000000052 -0.000000199 -0.000000289 23 6 -0.000000201 -0.000000819 -0.000001013 24 6 -0.000000187 -0.000001053 -0.000000423 25 6 -0.000000272 -0.000001627 -0.000000171 26 6 -0.000000320 -0.000002018 -0.000000630 27 6 -0.000000403 -0.000002576 -0.000000383 28 6 -0.000000364 -0.000002730 0.000000181 29 6 -0.000000285 -0.000002277 0.000000622 30 6 -0.000000245 -0.000001806 0.000000395 31 6 -0.000000497 -0.000003194 0.000000572 32 1 0.000000385 0.000002814 -0.000000731 33 1 0.000000319 0.000001877 0.000000789 34 1 0.000000124 0.000001045 -0.000000583 35 1 0.000000240 0.000001148 0.000001071 36 1 0.000000061 0.000000065 0.000000447 37 1 -0.000000246 -0.000001027 -0.000001378 38 1 -0.000000360 -0.000001927 -0.000001061 39 1 -0.000000475 -0.000002881 -0.000000666 40 1 -0.000000274 -0.000002413 0.000001108 41 1 -0.000000160 -0.000001449 0.000000706 42 1 0.000000148 0.000000832 0.000000468 43 1 0.000000103 0.000000755 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000025 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 Trust test= 0.00D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.08757317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95739 0.04261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 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-0.00001 -0.00001 3.06663 D55 -2.48407 0.00000 -0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 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0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.267394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646319 5.301168 7.296627 2 9 0 -1.111850 7.921415 3.842677 3 9 0 3.888669 9.620262 3.883438 4 8 0 3.115071 5.624584 4.903699 5 1 0 3.257118 5.387646 3.965589 6 7 0 5.256362 7.457098 0.950233 7 7 0 4.349508 6.053182 2.457970 8 7 0 4.951255 7.088498 3.082108 9 7 0 2.054178 7.542692 8.479313 10 7 0 -0.390727 9.413256 15.446706 11 6 0 4.555729 6.320172 1.180940 12 6 0 5.483448 7.914713 2.169799 13 6 0 4.939470 7.173641 4.534505 14 6 0 3.539696 6.927063 5.063236 15 6 0 2.419464 8.005471 4.927336 16 6 0 1.063556 7.509379 4.595166 17 6 0 0.117147 8.360198 4.154956 18 6 0 0.345675 9.791521 4.256661 19 6 0 1.633319 10.180031 4.202779 20 6 0 2.658833 9.344521 4.365247 21 6 0 3.075370 7.577890 6.296565 22 6 0 2.296016 6.917900 7.364738 23 6 0 1.008627 5.522750 8.872125 24 6 0 1.323594 6.765069 9.351144 25 6 0 0.953260 7.318338 10.667592 26 6 0 0.296745 6.535727 11.627011 27 6 0 -0.052147 7.069648 12.857125 28 6 0 0.257859 8.404605 13.144289 29 6 0 0.916769 9.196110 12.197400 30 6 0 1.259991 8.651465 10.969016 31 6 0 -0.101439 8.963271 14.419641 32 1 0 4.187708 5.672905 0.398146 33 1 0 6.011190 8.818560 2.437661 34 1 0 0.834429 6.458577 4.722414 35 1 0 -0.485731 10.427498 4.555518 36 1 0 3.702608 8.371880 6.689583 37 1 0 0.444443 4.734127 9.347972 38 1 0 0.058174 5.498454 11.419050 39 1 0 -0.559721 6.460540 13.596419 40 1 0 1.154581 10.228801 12.426618 41 1 0 1.769770 9.255034 10.227716 42 1 0 5.325960 8.148611 4.820322 43 1 0 5.584704 6.391732 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826293 4.926262 4.195811 0.000000 5 H 3.701076 5.052027 4.280262 0.977940 0.000000 6 N 7.612959 7.009704 3.892756 4.855216 4.167970 7 N 5.593331 5.935835 3.868901 2.772926 1.977161 8 N 5.646177 6.167127 2.860253 2.972004 2.558033 9 N 2.567007 5.627216 5.366911 4.194002 5.144414 10 N 9.353214 11.721736 12.331474 11.738810 12.701510 11 C 6.848697 6.462993 4.317297 4.051946 3.210960 12 C 6.916541 6.804154 2.896338 4.281134 3.816736 13 C 4.688316 6.136470 2.741172 2.421634 2.518680 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911980 16 C 3.537470 2.338462 3.597729 2.802920 3.116061 17 C 4.643934 1.341820 3.985708 4.126954 4.327973 18 C 5.576408 2.406877 3.566712 5.044956 5.287281 19 C 5.777141 3.573090 2.345619 4.841382 5.065564 20 C 5.095770 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002550 4.686017 2.898316 3.849625 23 C 1.714043 5.961993 7.069034 4.493983 5.398895 24 C 2.543265 6.132840 6.680385 4.928475 5.885576 25 C 3.989074 7.155965 7.742107 6.384724 7.345215 26 C 4.700821 8.031197 9.076299 7.346841 8.293328 27 C 6.077125 9.116399 10.127325 8.681962 9.635340 28 C 6.764192 9.414327 10.021176 9.154207 10.116627 29 C 6.302411 8.691463 8.839347 8.413466 9.367195 30 C 4.985998 7.546079 7.619313 7.027902 7.980540 31 C 8.197743 10.676074 11.285574 10.585175 11.547823 32 H 7.361106 6.708645 5.274307 4.631727 3.697840 33 H 7.418469 7.315507 2.690370 4.966924 4.657322 34 H 2.936891 2.588790 4.475323 2.435105 2.754833 35 H 6.191814 2.679668 4.498744 6.012902 6.305319 36 H 3.745143 5.611309 3.076935 3.328997 4.065004 37 H 2.444189 6.548979 8.099268 5.260868 6.108050 38 H 4.422161 8.039971 9.404650 7.197940 8.111696 39 H 6.774816 9.877979 11.140647 9.474508 10.415001 40 H 7.130230 9.173046 8.990633 9.035301 9.972285 41 H 4.923371 7.130988 6.698731 6.582945 7.508870 42 H 5.270652 6.515581 2.260378 3.356441 3.554378 43 H 4.715432 6.956764 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142408 0.000000 10 N 15.680047 14.229096 13.668378 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412549 12 C 1.322241 2.198673 1.340958 7.190846 14.595472 13 C 3.609401 2.432176 1.454939 4.901288 12.349210 14 C 4.488282 2.864764 2.437915 3.775625 11.377426 15 C 4.915898 3.692461 3.264303 3.600575 10.978896 16 C 5.555888 4.181579 4.192934 4.008621 11.112857 17 C 6.123510 5.110281 5.112419 4.808375 11.352113 18 C 6.363714 5.765514 5.467841 5.080060 11.220627 19 C 5.578518 5.239554 4.671422 5.041967 11.450353 20 C 4.687413 4.162812 3.462843 4.531858 11.493618 21 C 5.775342 4.322380 3.753822 2.410076 9.955274 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194635 7.251498 7.177756 2.308169 7.766553 24 C 9.301659 7.561665 7.250196 1.377874 6.863503 25 C 10.628405 8.974018 8.577666 2.459861 5.388405 26 C 11.808484 10.036386 9.746045 3.743067 4.831445 27 C 13.042409 11.337997 10.981135 4.881148 3.508998 28 C 13.212789 11.681960 11.180680 5.072638 2.595990 29 C 12.180106 10.794359 10.188604 4.225122 3.509229 30 C 10.852350 9.419878 8.847125 2.838790 4.832691 31 C 14.573934 13.090498 12.553253 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168224 33 H 2.153088 3.226285 2.128824 7.333986 14.511149 34 H 5.897447 4.200932 4.476121 4.096020 11.191137 35 H 7.402228 6.849371 6.548334 5.492669 10.938724 36 H 6.015905 4.868407 4.027415 2.570605 9.722502 37 H 10.054409 8.028796 8.069415 3.351693 7.732160 38 H 11.851311 9.951092 9.796688 4.099389 5.634642 39 H 13.955141 12.179142 11.887637 5.847075 3.488646 40 H 12.498574 11.270195 10.563906 4.858567 3.489129 41 H 10.072764 8.790669 8.116369 2.463720 5.650720 42 H 3.932000 3.305297 2.070177 4.945696 12.132595 43 H 4.146392 2.796500 2.086430 5.127195 12.455653 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630264 4.123135 2.682664 1.560882 0.000000 16 C 5.026572 5.057880 3.890901 2.586398 1.481530 17 C 5.719047 5.739033 4.980640 3.820039 2.454193 18 C 6.263776 5.854410 5.294662 4.365485 2.817868 19 C 5.707057 4.907970 4.480966 3.867359 2.423163 20 C 4.783797 3.852634 3.153200 2.665936 1.471835 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610820 6.175819 3.881168 2.616053 2.671886 23 C 8.507181 8.406348 6.082097 4.783935 4.869879 24 C 8.797548 8.378411 6.036679 4.829441 4.723304 25 C 10.196601 9.648354 7.316116 6.184784 5.964263 26 C 11.282987 10.873929 8.500909 7.331645 7.179953 27 C 12.574876 12.065482 9.705310 8.582911 8.358598 28 C 12.881703 12.164958 9.877304 8.846299 8.505890 29 C 11.953051 11.092759 8.887770 7.932503 7.518613 30 C 10.587882 9.788085 7.558138 6.561162 6.185756 31 C 14.280700 13.503669 11.239638 10.244331 9.867937 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071816 4.445233 34 H 5.138995 5.499959 4.171089 2.766606 2.224232 35 H 7.326269 6.901944 6.326202 5.358627 3.800608 36 H 5.939905 4.879430 2.758616 2.181522 2.210481 37 H 9.280012 9.329194 7.023244 5.722632 5.843322 38 H 11.212588 10.991840 8.604084 7.386358 7.348685 39 H 13.428762 13.007772 10.623930 9.478294 9.295985 40 H 12.381860 11.370858 9.270643 8.414846 7.923532 41 H 9.910557 8.973176 6.840456 5.934976 5.484299 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088581 4.138888 4.660651 4.591149 3.875187 23 C 4.716151 5.576515 6.321741 6.624447 6.135231 24 C 4.820886 5.567793 6.005788 6.185754 5.770234 25 C 6.076431 6.648231 6.898248 7.102504 6.836223 26 C 7.140227 7.693670 8.057583 8.377745 8.136461 27 C 8.348539 8.798972 9.029663 9.349490 9.199806 28 C 8.633544 8.990543 8.995620 9.219253 9.149847 29 C 7.788489 8.125210 7.983482 8.086749 8.024925 30 C 6.478341 6.915370 6.869600 6.946787 6.785783 31 C 9.999566 10.284709 10.206472 10.434278 10.433374 32 H 5.545083 6.156675 6.827325 6.427622 5.617483 33 H 5.554086 6.156212 6.029385 4.912739 3.902630 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382178 3.706152 2.727276 37 H 5.538455 6.342154 7.176937 7.585796 7.140504 38 H 7.184706 7.807696 8.355411 8.744874 8.444631 39 H 9.206391 9.654432 9.957220 10.338496 10.192692 40 H 8.290668 8.543321 8.221541 8.237906 8.248056 41 H 5.938996 6.356910 6.161928 6.097057 5.930176 42 H 4.315947 5.255398 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297429 7.325430 9.051930 9.463200 10.891769 33 H 5.004942 6.456866 8.791492 8.601548 9.775740 34 H 2.958483 3.054356 4.257489 4.664585 6.008198 35 H 4.881900 5.286503 6.702443 6.299608 7.006783 36 H 1.085501 2.132696 4.487601 3.914773 4.949082 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843574 2.718599 2.735295 2.162833 39 H 8.231052 6.870099 5.065384 4.654243 3.406311 40 H 6.949411 6.155288 5.899376 4.635143 3.406684 41 H 4.468932 3.733065 4.043131 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201731 7.348498 43 H 3.087605 4.117347 6.093126 6.141646 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234554 13.615068 12.741052 11.366031 33 H 11.059401 12.181460 12.161582 11.015814 9.766567 34 H 6.925930 8.205665 8.662992 7.960921 6.633995 35 H 8.109510 8.965479 8.855055 7.866491 6.880028 36 H 6.272922 7.337067 7.316461 6.227061 4.935392 37 H 2.908882 4.244456 5.283866 5.315225 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615417 9.730282 9.748826 8.657915 7.388600 43 H 8.523296 9.739200 9.983613 9.070100 7.753127 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059103 5.528206 6.130944 0.000000 35 H 9.979607 7.856904 7.020255 4.186049 0.000000 36 H 8.635642 6.863088 4.858798 3.969500 5.130495 37 H 6.626120 9.746421 9.768503 4.951929 7.499820 38 H 4.586281 11.770464 11.275055 6.809504 8.467549 39 H 2.674206 14.048234 13.162637 8.982851 9.873201 40 H 2.674191 13.215150 11.196191 8.583230 8.042656 41 H 4.599868 10.737715 8.880603 6.245268 6.215769 42 H 11.057453 5.194265 2.568160 4.799963 6.248135 43 H 11.346092 4.809639 3.514663 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626185 2.241152 0.000000 39 H 8.338168 4.694480 2.459337 0.000000 40 H 6.546309 6.338280 4.959182 4.301983 0.000000 41 H 4.127252 4.792602 4.296595 4.958213 2.482307 42 H 2.485811 7.482481 8.849639 10.700967 8.920949 43 H 3.241993 6.968885 8.559639 10.612443 9.504706 41 42 43 41 H 0.000000 42 H 6.565864 0.000000 43 H 7.118316 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962484331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000013 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2854 1777. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2721 1267. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000101 -0.000000233 -0.000001061 2 9 0.000000380 0.000001520 -0.000000006 3 9 0.000000261 0.000001259 0.000000988 4 8 0.000000077 0.000000810 -0.000000747 5 1 0.000000115 0.000001276 -0.000000928 6 7 0.000000373 0.000002515 0.000000185 7 7 0.000000196 0.000001923 -0.000000528 8 7 0.000000255 0.000001588 0.000000036 9 7 -0.000000197 -0.000000647 0.000000076 10 7 -0.000000541 -0.000003673 0.000000652 11 6 0.000000383 0.000002566 -0.000000483 12 6 0.000000323 0.000001954 0.000000239 13 6 0.000000149 0.000000949 0.000000020 14 6 0.000000062 0.000000816 -0.000000187 15 6 0.000000401 0.000000971 0.000000172 16 6 0.000000153 0.000001005 -0.000000127 17 6 -0.000000149 0.000001376 0.000000101 18 6 0.000000395 0.000001328 0.000000870 19 6 0.000000279 0.000000972 0.000001217 20 6 0.000000016 0.000001253 0.000000726 21 6 0.000000144 0.000000225 0.000000028 22 6 -0.000000071 -0.000000225 -0.000000282 23 6 -0.000000163 -0.000000828 -0.000000950 24 6 -0.000000167 -0.000001048 -0.000000466 25 6 -0.000000232 -0.000001640 -0.000000235 26 6 -0.000000334 -0.000002044 -0.000000562 27 6 -0.000000419 -0.000002656 -0.000000392 28 6 -0.000000395 -0.000002677 0.000000258 29 6 -0.000000275 -0.000002276 0.000000549 30 6 -0.000000226 -0.000001739 0.000000417 31 6 -0.000000425 -0.000003271 0.000000460 32 1 0.000000335 0.000002826 -0.000000693 33 1 0.000000349 0.000001838 0.000000808 34 1 0.000000091 0.000000903 -0.000000580 35 1 0.000000235 0.000001083 0.000001092 36 1 0.000000029 0.000000048 0.000000460 37 1 -0.000000230 -0.000001006 -0.000001387 38 1 -0.000000345 -0.000001923 -0.000001047 39 1 -0.000000464 -0.000002869 -0.000000669 40 1 -0.000000301 -0.000002392 0.000001105 41 1 -0.000000189 -0.000001465 0.000000729 42 1 0.000000157 0.000000827 0.000000446 43 1 0.000000065 0.000000782 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000053 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= -7.73D-12 DEPred=-4.27D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.07794882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91624690D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013090 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 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00000 0.00000 2.03198 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01747 0.00000 0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 0.00000 0.00000 0.00000 0.00000 2.18093 A40 2.15348 0.00000 0.00000 0.00000 0.00000 2.15348 A41 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12905 A43 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 -0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94947 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10005 A54 2.25099 -0.00000 0.00000 -0.00000 -0.00000 2.25099 A55 1.99651 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A57 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A58 2.11658 0.00000 0.00000 -0.00000 -0.00000 2.11657 A59 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 -0.00000 -0.00000 -0.00909 D4 3.13155 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0.00001 0.00001 1.22525 D23 2.30578 0.00000 0.00000 0.00000 0.00000 2.30578 D24 0.15252 0.00000 0.00000 0.00000 0.00000 0.15252 D25 -1.92445 0.00000 0.00000 0.00000 0.00000 -1.92445 D26 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D27 -3.13535 -0.00000 0.00000 0.00000 0.00000 -3.13535 D28 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D29 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13782 D30 1.20775 0.00000 0.00000 0.00000 0.00000 1.20775 D31 -1.29209 0.00000 0.00000 -0.00000 -0.00000 -1.29209 D32 -2.59617 0.00000 0.00000 0.00000 0.00000 -2.59617 D33 -2.96645 0.00000 0.00000 0.00000 0.00000 -2.96645 D34 0.81689 0.00000 0.00000 -0.00000 -0.00000 0.81689 D35 -0.48718 0.00000 0.00000 0.00000 0.00000 -0.48718 D36 -0.86418 0.00000 0.00000 0.00000 0.00000 -0.86417 D37 2.91917 0.00000 0.00000 -0.00000 -0.00000 2.91917 D38 1.61509 0.00000 0.00000 -0.00000 -0.00000 1.61509 D39 -0.03995 -0.00000 0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 -0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 -0.00000 0.00000 0.00000 0.00000 2.45098 D42 -0.06921 -0.00000 0.00000 -0.00000 -0.00000 -0.06921 D43 0.07407 0.00000 0.00000 -0.00001 -0.00001 0.07406 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 0.00000 0.00000 -0.00000 -0.00000 -2.39730 D46 0.19807 0.00000 0.00000 -0.00000 -0.00000 0.19807 D47 -2.87018 -0.00000 0.00000 -0.00001 -0.00001 -2.87018 D48 0.28648 -0.00000 0.00000 -0.00000 -0.00000 0.28648 D49 -0.28117 -0.00000 0.00000 -0.00000 -0.00000 -0.28117 D50 2.87549 0.00000 0.00000 -0.00000 -0.00000 2.87549 D51 2.29928 -0.00000 0.00000 -0.00000 -0.00000 2.29927 D52 -0.82724 -0.00000 0.00000 -0.00000 -0.00000 -0.82725 D53 0.06233 0.00000 0.00000 0.00001 0.00001 0.06234 D54 3.06663 0.00000 0.00000 0.00001 0.00001 3.06664 D55 -2.48407 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22964 0.00000 0.00000 0.00001 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50613 D70 -2.43522 0.00000 0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 -0.00000 0.00000 0.00001 0.00001 -0.27039 D72 2.65592 -0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 0.00000 0.00000 -0.00001 -0.00001 2.74660 D74 -0.25212 -0.00000 0.00000 -0.00001 -0.00001 -0.25213 D75 -0.11293 0.00000 0.00000 0.00000 0.00000 -0.11293 D76 3.01542 0.00000 0.00000 0.00000 0.00000 3.01543 D77 1.20662 0.00000 0.00000 0.00000 0.00000 1.20662 D78 -1.94821 0.00000 0.00000 0.00000 0.00000 -1.94821 D79 -2.73021 0.00000 0.00000 0.00000 0.00000 -2.73021 D80 0.39815 0.00000 0.00000 0.00000 0.00000 0.39815 D81 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13234 0.00000 0.00000 0.00003 0.00003 -3.13231 D84 0.00325 -0.00000 0.00000 0.00002 0.00002 0.00327 D85 -3.05908 0.00000 0.00000 0.00022 0.00022 -3.05886 D86 0.08383 0.00000 0.00000 0.00022 0.00022 0.08405 D87 0.08876 0.00000 0.00000 0.00023 0.00023 0.08899 D88 -3.05152 0.00000 0.00000 0.00023 0.00023 -3.05129 D89 -3.13539 0.00000 0.00000 0.00001 0.00001 -3.13538 D90 0.01191 0.00000 0.00000 0.00003 0.00003 0.01194 D91 0.00490 0.00000 0.00000 0.00001 0.00001 0.00491 D92 -3.13099 -0.00000 0.00000 0.00003 0.00003 -3.13096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00398 -0.00000 0.00000 -0.00001 -0.00001 -0.00399 D95 -0.00381 -0.00000 0.00000 -0.00001 -0.00001 -0.00382 D96 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13889 D97 -0.00250 0.00000 0.00000 -0.00001 -0.00001 -0.00250 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00002 -0.00002 3.13345 D100 -0.00539 0.00000 0.00000 -0.00001 -0.00001 -0.00540 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D104 -0.00218 -0.00000 0.00000 -0.00001 -0.00001 -0.00218 D105 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14064 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000757 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-4.610852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646270 5.301176 7.296608 2 9 0 -1.111832 7.921545 3.842703 3 9 0 3.888735 9.620237 3.883451 4 8 0 3.115030 5.624572 4.903687 5 1 0 3.257066 5.387641 3.965574 6 7 0 5.256363 7.457075 0.950231 7 7 0 4.349466 6.053169 2.457952 8 7 0 4.951253 7.088454 3.082102 9 7 0 2.054191 7.542679 8.479316 10 7 0 -0.390782 9.413253 15.446685 11 6 0 4.555692 6.320171 1.180925 12 6 0 5.483469 7.914665 2.169802 13 6 0 4.939471 7.173583 4.534501 14 6 0 3.539691 6.927038 5.063233 15 6 0 2.419489 8.005480 4.927345 16 6 0 1.063565 7.509432 4.595175 17 6 0 0.117179 8.360286 4.154981 18 6 0 0.345750 9.791602 4.256702 19 6 0 1.633405 10.180073 4.202823 20 6 0 2.658895 9.344528 4.365269 21 6 0 3.075386 7.577866 6.296568 22 6 0 2.296013 6.917889 7.364735 23 6 0 1.008584 5.522761 8.872108 24 6 0 1.323588 6.765066 9.351139 25 6 0 0.953258 7.318333 10.667588 26 6 0 0.296954 6.535650 11.627094 27 6 0 -0.051952 7.069572 12.857203 28 6 0 0.257833 8.404599 13.144277 29 6 0 0.916542 9.196174 12.197305 30 6 0 1.259777 8.651528 10.968926 31 6 0 -0.101481 8.963267 14.419624 32 1 0 4.187644 5.672927 0.398125 33 1 0 6.011247 8.818487 2.437675 34 1 0 0.834407 6.458636 4.722412 35 1 0 -0.485638 10.427598 4.555566 36 1 0 3.702647 8.371835 6.689594 37 1 0 0.444358 4.734161 9.347943 38 1 0 0.058575 5.498318 11.419207 39 1 0 -0.559362 6.460409 13.596565 40 1 0 1.154185 10.228919 12.426455 41 1 0 1.769400 9.255150 10.227561 42 1 0 5.325988 8.148541 4.820326 43 1 0 5.584683 6.391653 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944121 5.281372 0.000000 4 O 2.826289 4.926270 4.195812 0.000000 5 H 3.701070 5.052033 4.280260 0.977940 0.000000 6 N 7.612960 7.009710 3.892745 4.855223 4.167978 7 N 5.593330 5.935835 3.868888 2.772931 1.977167 8 N 5.646178 6.167135 2.860250 2.972009 2.558038 9 N 2.567008 5.627204 5.366915 4.194000 5.144411 10 N 9.353208 11.721667 12.331483 11.738808 12.701505 11 C 6.848697 6.462994 4.317281 4.051952 3.210967 12 C 6.916542 6.804163 2.896333 4.281139 3.816742 13 C 4.688316 6.136473 2.741173 2.421635 2.518681 14 C 3.349094 4.910744 2.960918 1.379206 1.911669 15 C 3.677571 3.695095 2.419884 2.480536 2.911979 16 C 3.537467 2.338462 3.597726 2.802925 3.116062 17 C 4.643930 1.341820 3.985704 4.126960 4.327977 18 C 5.576405 2.406876 3.566711 5.044962 5.287286 19 C 5.777136 3.573089 2.345618 4.841385 5.065567 20 C 5.095767 4.064030 1.349323 3.786294 4.021756 21 C 2.868060 4.865426 3.264345 2.399385 3.203690 22 C 1.743722 5.002544 4.686020 2.898313 3.849621 23 C 1.714044 5.961983 7.069037 4.493979 5.398889 24 C 2.543265 6.132828 6.680388 4.928470 5.885571 25 C 3.989072 7.155943 7.742113 6.384720 7.345209 26 C 4.700818 8.031321 9.076319 7.346823 8.293315 27 C 6.077121 9.116491 10.127345 8.681948 9.635328 28 C 6.764187 9.414277 10.021184 9.154204 10.116621 29 C 6.302408 8.691280 8.839340 8.413475 9.367197 30 C 4.985996 7.545890 7.619302 7.027912 7.980542 31 C 8.197738 10.676013 11.285582 10.585173 11.547818 32 H 7.361103 6.708640 5.274288 4.631731 3.697845 33 H 7.418472 7.315523 2.690378 4.966929 4.657328 34 H 2.936889 2.588790 4.475321 2.435111 2.754834 35 H 6.191813 2.679664 4.498745 6.012908 6.305323 36 H 3.745142 5.611306 3.076943 3.328995 4.065002 37 H 2.444192 6.548955 8.099268 5.260868 6.108048 38 H 4.422156 8.040229 9.404677 7.197906 8.111673 39 H 6.774813 9.878156 11.140676 9.474487 10.414986 40 H 7.130227 9.172765 8.990616 9.035318 9.972291 41 H 4.923368 7.130667 6.698701 6.582967 7.508879 42 H 5.270652 6.515581 2.260381 3.356442 3.554379 43 H 4.715431 6.956766 3.797976 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182198 6.613906 6.142410 0.000000 10 N 15.680053 14.229099 13.668391 7.617162 0.000000 11 C 1.355253 1.320840 2.088349 7.811437 15.412548 12 C 1.322241 2.198672 1.340959 7.190848 14.595485 13 C 3.609402 2.432177 1.454939 4.901289 12.349229 14 C 4.488284 2.864764 2.437917 3.775625 11.377431 15 C 4.915896 3.692455 3.264304 3.600573 10.978887 16 C 5.555890 4.181575 4.192938 4.008615 11.112826 17 C 6.123514 5.110278 5.112425 4.808364 11.352062 18 C 6.363717 5.765512 5.467847 5.080049 11.220576 19 C 5.578521 5.239551 4.671427 5.041955 11.450317 20 C 4.687410 4.162803 3.462844 4.531855 11.493607 21 C 5.775342 4.322378 3.753824 2.410076 9.955279 22 C 7.085214 5.388963 5.041858 1.300435 8.874886 23 C 9.194636 7.251498 7.177757 2.308170 7.766544 24 C 9.301658 7.561663 7.250196 1.377874 6.863500 25 C 10.628406 8.974018 8.577669 2.459862 5.388403 26 C 11.808478 10.036373 9.746023 3.743059 4.831444 27 C 13.042406 11.337988 10.981121 4.881143 3.508997 28 C 13.212792 11.681961 11.180688 5.072639 2.595990 29 C 12.180115 10.794370 10.188636 4.225131 3.509229 30 C 10.852358 9.419889 8.847156 2.838802 4.832690 31 C 14.573938 13.090500 12.553264 6.477055 1.158031 32 H 2.151782 2.100872 3.128986 8.564651 16.168215 33 H 2.153087 3.226284 2.128823 7.333990 14.511170 34 H 5.897450 4.200931 4.476126 4.096017 11.191107 35 H 7.402231 6.849368 6.548340 5.492660 10.938664 36 H 6.015905 4.868406 4.027416 2.570605 9.722517 37 H 10.054413 8.028799 8.069421 3.351693 7.732141 38 H 11.851295 9.951064 9.796639 4.099372 5.634644 39 H 13.955134 12.179126 11.887609 5.847067 3.488645 40 H 12.498589 11.270215 10.563957 4.858581 3.489128 41 H 10.072777 8.790690 8.116424 2.463742 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132619 43 H 4.146397 2.796507 2.086431 5.127196 12.455679 11 12 13 14 15 11 C 0.000000 12 C 2.093098 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630258 4.123137 2.682664 1.560883 0.000000 16 C 5.026569 5.057885 3.890902 2.586400 1.481530 17 C 5.719045 5.739040 4.980642 3.820040 2.454193 18 C 6.263773 5.854417 5.294664 4.365487 2.817870 19 C 5.707054 4.907977 4.480966 3.867359 2.423162 20 C 4.783787 3.852636 3.153199 2.665935 1.471833 21 C 5.472011 4.789833 2.596755 1.469786 1.577285 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783934 4.869877 24 C 8.797546 8.378412 6.036679 4.829439 4.723302 25 C 10.196599 9.648357 7.316120 6.184784 5.964260 26 C 11.282983 10.873913 8.500870 7.331630 7.179985 27 C 12.574873 12.065472 9.705281 8.582900 8.358624 28 C 12.881701 12.164967 9.877316 8.846302 8.505882 29 C 11.953051 11.092786 8.887823 7.932520 7.518572 30 C 10.587881 9.788111 7.558193 6.561180 6.185710 31 C 14.280699 13.503680 11.239654 10.244335 9.867928 32 H 1.080352 3.137419 4.463947 4.874000 5.392681 33 H 3.152720 1.080370 2.872472 4.071821 4.445241 34 H 5.138994 5.499965 4.171092 2.766608 2.224232 35 H 7.326265 6.901952 6.326204 5.358631 3.800611 36 H 5.939903 4.879432 2.758617 2.181523 2.210482 37 H 9.280014 9.329199 7.023250 5.722633 5.843317 38 H 11.212578 10.991801 8.604001 7.386326 7.348745 39 H 13.428758 13.007750 10.623878 9.478277 9.296030 40 H 12.381862 11.370902 9.270729 8.414873 7.923467 41 H 9.910557 8.973221 6.840555 5.935008 5.484212 42 H 4.145061 2.665479 1.087030 2.177597 2.911984 43 H 3.901819 3.166328 1.093321 2.117276 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416220 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442439 2.733728 2.358453 1.332724 0.000000 21 C 2.635687 3.734911 4.063569 3.637933 2.650372 22 C 3.088578 4.138882 4.660646 4.591142 3.875185 23 C 4.716147 5.576507 6.321734 6.624438 6.135228 24 C 4.820880 5.567782 6.005778 6.185743 5.770230 25 C 6.076421 6.648214 6.898231 7.102489 6.836219 26 C 7.140296 7.693769 8.057684 8.377811 8.136501 27 C 8.348590 8.799046 9.029741 9.349542 9.199840 28 C 8.633520 8.990505 8.995582 9.219225 9.149838 29 C 7.788394 8.125063 7.983327 8.086637 8.024873 30 C 6.478239 6.915214 6.869436 6.946668 6.785724 31 C 9.999538 10.284663 10.206426 10.434245 10.433364 32 H 5.545075 6.156667 6.827317 6.427615 5.617470 33 H 5.554097 6.156227 6.029401 4.912755 3.902641 34 H 1.082993 2.110134 3.400637 3.841544 3.432882 35 H 3.304133 2.190351 1.088585 2.162416 3.331267 36 H 3.477798 4.390897 4.382175 3.706146 2.727277 37 H 5.538442 6.342135 7.176919 7.585779 7.140496 38 H 7.184844 7.807898 8.355610 8.745005 8.444704 39 H 9.206484 9.654571 9.957364 10.338593 10.192749 40 H 8.290523 8.543094 8.221294 8.237728 8.247971 41 H 5.938813 6.356637 6.161633 6.096839 5.930064 42 H 4.315947 5.255398 5.274476 4.259530 2.958183 43 H 4.670286 5.864432 6.283181 5.523945 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613840 2.216926 1.368218 0.000000 25 C 4.865861 3.587783 2.539860 1.475225 0.000000 26 C 6.100852 4.723351 3.020316 2.507305 1.401420 27 C 7.285639 5.975211 4.404355 3.778534 2.422135 28 C 7.450719 6.306155 5.207691 4.267529 2.792414 29 C 6.488314 5.517903 4.955741 3.765187 2.422327 30 C 5.126413 4.131522 3.774775 2.485970 1.400774 31 C 8.831526 7.726772 6.621499 5.705475 4.230372 32 H 6.297424 7.325426 9.051926 9.463194 10.891763 33 H 5.004946 6.456870 8.791495 8.601550 9.775746 34 H 2.958485 3.054354 4.257485 4.664580 6.008188 35 H 4.881901 5.286499 6.702437 6.299600 7.006766 36 H 1.085500 2.132696 4.487601 3.914772 4.949085 37 H 4.931516 3.482873 1.080120 2.213059 2.945910 38 H 6.298182 4.843557 2.718607 2.735291 2.162832 39 H 8.231042 6.870091 5.065385 4.654241 3.406311 40 H 6.949432 6.155299 5.899365 4.635143 3.406684 41 H 4.468958 3.733079 4.043120 2.677197 2.147318 42 H 2.751394 4.143581 6.477008 6.201731 7.348502 43 H 3.087602 4.117346 6.093126 6.141644 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400242 0.000000 29 C 2.790594 2.428144 1.399015 0.000000 30 C 2.416020 2.790844 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722569 32 H 11.915180 13.234554 13.615060 12.741037 11.366015 33 H 11.059381 12.181447 12.161596 11.015855 9.766606 34 H 6.925996 8.205711 8.662969 7.960834 6.633901 35 H 8.109638 8.965579 8.855012 7.866301 6.879831 36 H 6.272895 7.337049 7.316471 6.227101 4.935435 37 H 2.908886 4.244452 5.283849 5.315203 4.317205 38 H 1.084481 2.132812 3.385564 3.875007 3.404170 39 H 2.148896 1.084066 2.156907 3.408904 3.874888 40 H 3.874798 3.409074 2.155657 1.084226 2.150280 41 H 3.394476 3.874157 3.393450 2.147263 1.083373 42 H 8.615374 9.730252 9.748842 8.657977 7.388663 43 H 8.523227 9.739148 9.983630 9.070183 7.753215 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451896 4.168914 0.000000 34 H 10.059075 5.528200 6.130954 0.000000 35 H 9.979553 7.856894 7.020272 4.186050 0.000000 36 H 8.635655 6.863084 4.858802 3.969500 5.130494 37 H 6.626102 9.746420 9.768509 4.951918 7.499800 38 H 4.586283 11.770469 11.275005 6.809639 8.467794 39 H 2.674206 14.048239 13.162609 8.982939 9.873383 40 H 2.674190 13.215131 11.196254 8.583098 8.042350 41 H 4.599868 10.737693 8.880668 6.245107 6.215413 42 H 11.057473 5.194262 2.568158 4.799964 6.248135 43 H 11.346114 4.809646 3.514659 4.755910 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626129 2.241183 0.000000 39 H 8.338135 4.694484 2.459340 0.000000 40 H 6.546372 6.338254 4.959183 4.301984 0.000000 41 H 4.127335 4.792578 4.296595 4.958215 2.482308 42 H 2.485812 7.482487 8.849550 10.700911 8.921049 43 H 3.241990 6.968894 8.559500 10.612351 9.504841 41 42 43 41 H 0.000000 42 H 6.565979 0.000000 43 H 7.118475 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277761 0.0637781 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970513423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000151 0.000116 -0.000076 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2144 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2721 1267. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 -0.000000169 -0.000000728 2 9 0.000000088 0.000001295 -0.000000134 3 9 0.000000031 0.000001319 0.000001098 4 8 0.000000142 0.000001061 -0.000001367 5 1 0.000000013 0.000001058 -0.000001010 6 7 0.000000308 0.000002568 0.000000323 7 7 0.000000408 0.000001894 -0.000000759 8 7 -0.000000125 0.000002076 -0.000000284 9 7 -0.000000178 -0.000000996 -0.000000562 10 7 -0.000000421 -0.000003806 0.000000353 11 6 -0.000000296 0.000001642 -0.000000136 12 6 0.000000982 0.000001997 0.000001117 13 6 -0.000000006 0.000000908 0.000000039 14 6 0.000000348 0.000001212 -0.000000340 15 6 -0.000000030 0.000000054 0.000000307 16 6 0.000000033 0.000001316 -0.000000117 17 6 0.000000299 0.000001334 0.000000240 18 6 0.000000295 0.000000682 0.000000930 19 6 0.000000253 0.000001478 0.000000652 20 6 0.000000636 0.000001593 0.000000967 21 6 -0.000000052 0.000000348 0.000000317 22 6 0.000000041 0.000000234 -0.000000206 23 6 -0.000000186 -0.000000565 -0.000001208 24 6 -0.000000219 -0.000001215 -0.000000080 25 6 -0.000000207 -0.000001458 -0.000000114 26 6 -0.000000130 -0.000001788 -0.000000872 27 6 -0.000000306 -0.000002006 -0.000000206 28 6 -0.000000347 -0.000003038 -0.000000114 29 6 -0.000000486 -0.000002413 0.000000931 30 6 -0.000000362 -0.000002347 0.000000244 31 6 -0.000000567 -0.000003055 0.000001021 32 1 0.000000419 0.000002835 -0.000000933 33 1 0.000000237 0.000002088 0.000000768 34 1 0.000000116 0.000000943 -0.000000622 35 1 0.000000321 0.000001284 0.000001250 36 1 0.000000109 0.000000158 0.000000451 37 1 -0.000000292 -0.000001121 -0.000001260 38 1 -0.000000402 -0.000002072 -0.000001082 39 1 -0.000000489 -0.000002894 -0.000000684 40 1 -0.000000250 -0.000002449 0.000001109 41 1 -0.000000057 -0.000001393 0.000000604 42 1 0.000000142 0.000000808 0.000000498 43 1 0.000000338 0.000000603 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003806 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 0.000000604 RMS 0.000000172 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= 2.14D-11 DEPred=-4.61D-11 R=-4.64D-01 Trust test=-4.64D-01 RLast= 4.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.20592361D-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: 0.35010 0.64990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79477 0.00000 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2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14167 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 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0.00000 -0.00001 0.00490 D92 -3.13096 0.00000 -0.00002 0.00000 -0.00002 -3.13098 D93 3.13649 0.00000 0.00001 -0.00000 0.00001 3.13649 D94 -0.00399 0.00000 0.00001 -0.00000 0.00000 -0.00398 D95 -0.00382 0.00000 0.00001 -0.00000 0.00001 -0.00381 D96 3.13889 -0.00000 0.00001 -0.00000 0.00001 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13345 -0.00000 0.00001 0.00000 0.00001 3.13346 D100 -0.00540 -0.00000 0.00001 -0.00000 0.00001 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00001 -0.00000 0.00001 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00212 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-5.445512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646332 5.301157 7.296629 2 9 0 -1.111846 7.921475 3.842728 3 9 0 3.888696 9.620249 3.883437 4 8 0 3.115059 5.624576 4.903689 5 1 0 3.257090 5.387646 3.965575 6 7 0 5.256355 7.457091 0.950223 7 7 0 4.349471 6.053186 2.457952 8 7 0 4.951249 7.088480 3.082095 9 7 0 2.054190 7.542682 8.479313 10 7 0 -0.390787 9.413272 15.446674 11 6 0 4.555693 6.320182 1.180923 12 6 0 5.483459 7.914690 2.169791 13 6 0 4.939474 7.173613 4.534494 14 6 0 3.539701 6.927049 5.063232 15 6 0 2.419482 8.005471 4.927346 16 6 0 1.063563 7.509400 4.595185 17 6 0 0.117160 8.360238 4.154997 18 6 0 0.345709 9.791557 4.256714 19 6 0 1.633358 10.180048 4.202819 20 6 0 2.658863 9.344522 4.365264 21 6 0 3.075391 7.577874 6.296568 22 6 0 2.296031 6.917888 7.364740 23 6 0 1.008636 5.522742 8.872125 24 6 0 1.323604 6.765062 9.351143 25 6 0 0.953261 7.318334 10.667587 26 6 0 0.296826 6.535697 11.627039 27 6 0 -0.052082 7.069624 12.857146 28 6 0 0.257830 8.404610 13.144271 29 6 0 0.916665 9.196140 12.197350 30 6 0 1.259902 8.651490 10.968972 31 6 0 -0.101485 8.963282 14.419616 32 1 0 4.187650 5.672932 0.398125 33 1 0 6.011228 8.818519 2.437658 34 1 0 0.834424 6.458601 4.722426 35 1 0 -0.485683 10.427542 4.555589 36 1 0 3.702640 8.371854 6.689588 37 1 0 0.444443 4.734125 9.347971 38 1 0 0.058335 5.498399 11.419111 39 1 0 -0.559594 6.460496 13.596466 40 1 0 1.154405 10.228855 12.426538 41 1 0 1.769623 9.255078 10.227648 42 1 0 5.325978 8.148577 4.820315 43 1 0 5.584701 6.391693 4.943928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944126 5.281374 0.000000 4 O 2.826291 4.926268 4.195811 0.000000 5 H 3.701073 5.052028 4.280257 0.977940 0.000000 6 N 7.612962 7.009723 3.892748 4.855220 4.167975 7 N 5.593327 5.935831 3.868883 2.772925 1.977162 8 N 5.646175 6.167136 2.860248 2.972005 2.558036 9 N 2.567007 5.627183 5.366915 4.194003 5.144413 10 N 9.353212 11.721645 12.331475 11.738812 12.701508 11 C 6.848697 6.462998 4.317280 4.051948 3.210962 12 C 6.916543 6.804176 2.896340 4.281138 3.816741 13 C 4.688312 6.136474 2.741174 2.421634 2.518683 14 C 3.349095 4.910744 2.960918 1.379207 1.911670 15 C 3.677578 3.695095 2.419885 2.480534 2.911975 16 C 3.537479 2.338462 3.597727 2.802922 3.116057 17 C 4.643942 1.341820 3.985706 4.126958 4.327972 18 C 5.576414 2.406877 3.566712 5.044958 5.287280 19 C 5.777145 3.573089 2.345619 4.841382 5.065561 20 C 5.095775 4.064032 1.349322 3.786293 4.021753 21 C 2.868060 4.865423 3.264347 2.399387 3.203692 22 C 1.743723 5.002538 4.686022 2.898316 3.849623 23 C 1.714043 5.961980 7.069040 4.493982 5.398892 24 C 2.543265 6.132809 6.680389 4.928475 5.885574 25 C 3.989073 7.155917 7.742111 6.384724 7.345212 26 C 4.700820 8.031205 9.076308 7.346837 8.293324 27 C 6.077124 9.116386 10.127333 8.681960 9.635336 28 C 6.764191 9.414252 10.021178 9.154209 10.116624 29 C 6.302410 8.691337 8.839343 8.413471 9.367194 30 C 4.985997 7.545957 7.619309 7.027907 7.980540 31 C 8.197741 10.675989 11.285576 10.585177 11.547821 32 H 7.361105 6.708643 5.274285 4.631727 3.697841 33 H 7.418474 7.315538 2.690388 4.966929 4.657328 34 H 2.936902 2.588791 4.475321 2.435108 2.754828 35 H 6.191818 2.679668 4.498744 6.012903 6.305316 36 H 3.745141 5.611304 3.076945 3.328997 4.065004 37 H 2.444190 6.548965 8.099272 5.260868 6.108049 38 H 4.422160 8.040037 9.404663 7.197930 8.111689 39 H 6.774816 9.877999 11.140658 9.474503 10.414996 40 H 7.130229 9.172878 8.990624 9.035308 9.972285 41 H 4.923369 7.130818 6.698719 6.582954 7.508871 42 H 5.270648 6.515584 2.260384 3.356441 3.554380 43 H 4.715424 6.956767 3.797979 2.586352 2.717178 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613902 6.142411 0.000000 10 N 15.680050 14.229094 13.668387 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412544 12 C 1.322241 2.198673 1.340958 7.190851 14.595483 13 C 3.609401 2.432177 1.454939 4.901293 12.349228 14 C 4.488284 2.864760 2.437915 3.775627 11.377430 15 C 4.915900 3.692449 3.264302 3.600567 10.978879 16 C 5.555897 4.181569 4.192937 4.008603 11.112815 17 C 6.123526 5.110274 5.112426 4.808346 11.352043 18 C 6.363729 5.765507 5.467847 5.080028 11.220550 19 C 5.578528 5.239544 4.671425 5.041944 11.450301 20 C 4.687416 4.162798 3.462843 4.531849 11.493596 21 C 5.775344 4.322375 3.753823 2.410076 9.955276 22 C 7.085216 5.388960 5.041857 1.300434 8.874886 23 C 9.194638 7.251495 7.177756 2.308169 7.766550 24 C 9.301661 7.561661 7.250197 1.377874 6.863502 25 C 10.628407 8.974015 8.577670 2.459861 5.388405 26 C 11.808485 10.036379 9.746040 3.743064 4.831445 27 C 13.042410 11.337992 10.981133 4.881146 3.508997 28 C 13.212791 11.681958 11.180687 5.072638 2.595990 29 C 12.180109 10.794359 10.188619 4.225125 3.509229 30 C 10.852353 9.419878 8.847139 2.838794 4.832690 31 C 14.573936 13.090495 12.553261 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564649 16.168211 33 H 2.153087 3.226285 2.128824 7.333997 14.511169 34 H 5.897455 4.200924 4.476123 4.096006 11.191100 35 H 7.402246 6.849364 6.548339 5.492629 10.938623 36 H 6.015907 4.868404 4.027416 2.570609 9.722513 37 H 10.054413 8.028794 8.069417 3.351693 7.732154 38 H 11.851308 9.951081 9.796673 4.099383 5.634643 39 H 13.955141 12.179135 11.887630 5.847072 3.488646 40 H 12.498579 11.270198 10.563928 4.858571 3.489129 41 H 10.072769 8.790671 8.116391 2.463727 5.650720 42 H 3.931999 3.305297 2.070177 4.945703 12.132616 43 H 4.146392 2.796508 2.086430 5.127205 12.455684 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622931 1.516484 0.000000 15 C 4.630257 4.123143 2.682663 1.560881 0.000000 16 C 5.026569 5.057893 3.890902 2.586399 1.481530 17 C 5.719048 5.739052 4.980643 3.820040 2.454194 18 C 6.263776 5.854430 5.294664 4.365485 2.817868 19 C 5.707053 4.907986 4.480966 3.867357 2.423162 20 C 4.783787 3.852644 3.153200 2.665935 1.471834 21 C 5.472011 4.789836 2.596756 1.469787 1.577284 22 C 6.610818 6.175824 3.881170 2.616053 2.671885 23 C 8.507180 8.406351 6.082098 4.783935 4.869879 24 C 8.797545 8.378416 6.036683 4.829441 4.723298 25 C 10.196598 9.648361 7.316124 6.184785 5.964254 26 C 11.282984 10.873929 8.500901 7.331641 7.179958 27 C 12.574873 12.065484 9.705307 8.582909 8.358599 28 C 12.881698 12.164967 9.877318 8.846301 8.505875 29 C 11.953046 11.092775 8.887799 7.932510 7.518584 30 C 10.587877 9.788100 7.558167 6.561170 6.185727 31 C 14.280695 13.503679 11.239654 10.244335 9.867921 32 H 1.080353 3.137420 4.463948 4.874000 5.392680 33 H 3.152722 1.080370 2.872472 4.071823 4.445248 34 H 5.138992 5.499970 4.171091 2.766607 2.224232 35 H 7.326270 6.901965 6.326201 5.358625 3.800607 36 H 5.939903 4.879434 2.758617 2.181523 2.210482 37 H 9.280012 9.329198 7.023245 5.722633 5.843322 38 H 11.212584 10.991831 8.604058 7.386349 7.348703 39 H 13.428759 13.007770 10.623918 9.478290 9.295994 40 H 12.381855 11.370880 9.270685 8.414857 7.923493 41 H 9.910551 8.973197 6.840501 5.934988 5.484253 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901817 3.166323 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635686 3.734909 4.063564 3.637932 2.650373 22 C 3.088575 4.138877 4.660639 4.591140 3.875185 23 C 4.716147 5.576505 6.321730 6.624439 6.135231 24 C 4.820870 5.567767 6.005760 6.185735 5.770227 25 C 6.076408 6.648192 6.898205 7.102475 6.836212 26 C 7.140235 7.693676 8.057587 8.377748 8.136467 27 C 8.348537 8.798962 9.029651 9.349483 9.199807 28 C 8.633509 8.990484 8.995555 9.219209 9.149828 29 C 7.788425 8.125108 7.983370 8.086671 8.024889 30 C 6.478278 6.915270 6.869491 6.946711 6.785746 31 C 9.999527 10.284643 10.206400 10.434229 10.433353 32 H 5.545074 6.156670 6.827319 6.427612 5.617469 33 H 5.554107 6.156242 6.029417 4.912769 3.902652 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390895 4.382171 3.706146 2.727277 37 H 5.538450 6.342144 7.176925 7.585788 7.140503 38 H 7.184746 7.807748 8.355460 8.744907 8.444653 39 H 9.206405 9.654448 9.957234 10.338507 10.192702 40 H 8.290583 8.543184 8.221389 8.237799 8.248004 41 H 5.938901 6.356765 6.161768 6.096941 5.930117 42 H 4.315948 5.255400 5.274476 4.259532 2.958185 43 H 4.670286 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020315 2.507307 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207696 4.267530 2.792416 29 C 6.488305 5.517898 4.955747 3.765187 2.422327 30 C 5.126404 4.131517 3.774780 2.485969 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297424 7.325425 9.051926 9.463193 10.891761 33 H 5.004951 6.456874 8.791498 8.601557 9.775751 34 H 2.958484 3.054352 4.257486 4.664572 6.008178 35 H 4.881891 5.286486 6.702427 6.299573 7.006729 36 H 1.085501 2.132697 4.487601 3.914775 4.949087 37 H 4.931516 3.482873 1.080120 2.213060 2.945915 38 H 6.298197 4.843569 2.718603 2.735294 2.162833 39 H 8.231049 6.870096 5.065385 4.654242 3.406311 40 H 6.949418 6.155291 5.899372 4.635142 3.406684 41 H 4.468941 3.733069 4.043127 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348507 43 H 3.087604 4.117348 6.093126 6.141652 7.420860 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915175 13.234549 13.615057 12.741038 11.366017 33 H 11.059403 12.181465 12.161598 11.015841 9.766592 34 H 6.925940 8.205664 8.662961 7.960865 6.633939 35 H 8.109512 8.965460 8.854971 7.866348 6.879892 36 H 6.272915 7.337064 7.316469 6.227081 4.935412 37 H 2.908884 4.244455 5.283860 5.315217 4.317218 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615408 9.730279 9.748842 8.657949 7.388632 43 H 8.523282 9.739196 9.983637 9.070149 7.753175 31 32 33 34 35 31 C 0.000000 32 H 15.027484 0.000000 33 H 13.451897 4.168915 0.000000 34 H 10.059068 5.528198 6.130961 0.000000 35 H 9.979513 7.856899 7.020288 4.186049 0.000000 36 H 8.635652 6.863084 4.858806 3.969500 5.130483 37 H 6.626114 9.746420 9.768510 4.951926 7.499803 38 H 4.586282 11.770464 11.275045 6.809544 8.467605 39 H 2.674206 14.048231 13.162636 8.982866 9.873215 40 H 2.674191 13.215132 11.196227 8.583154 8.042462 41 H 4.599868 10.737697 8.880638 6.245186 6.215571 42 H 11.057472 5.194263 2.568159 4.799964 6.248133 43 H 11.346120 4.809646 3.514654 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626167 2.241164 0.000000 39 H 8.338159 4.694482 2.459338 0.000000 40 H 6.546338 6.338270 4.959182 4.301983 0.000000 41 H 4.127288 4.792593 4.296595 4.958214 2.482308 42 H 2.485812 7.482482 8.849611 10.700954 8.920998 43 H 3.241993 6.968886 8.559596 10.612423 9.504777 41 42 43 41 H 0.000000 42 H 6.565916 0.000000 43 H 7.118391 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277760 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972102983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000115 -0.000084 0.000056 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1219 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000101 -0.000001015 2 9 0.000000119 0.000001427 -0.000000097 3 9 0.000000273 0.000001320 0.000001023 4 8 0.000000072 0.000001001 -0.000000846 5 1 0.000000147 0.000001245 -0.000000894 6 7 0.000000427 0.000002608 0.000000050 7 7 0.000000290 0.000001949 -0.000000546 8 7 0.000000196 0.000001630 -0.000000119 9 7 -0.000000009 -0.000000748 -0.000000136 10 7 -0.000000476 -0.000003720 0.000000609 11 6 0.000000256 0.000002313 -0.000000271 12 6 0.000000333 0.000001973 0.000000503 13 6 0.000000111 0.000000976 -0.000000032 14 6 0.000000129 0.000000586 -0.000000220 15 6 0.000000068 0.000000857 0.000000245 16 6 0.000000118 0.000001095 -0.000000098 17 6 0.000000409 0.000001218 0.000000279 18 6 0.000000150 0.000001122 0.000000860 19 6 0.000000236 0.000001446 0.000001044 20 6 0.000000286 0.000000965 0.000000857 21 6 -0.000000072 0.000000260 0.000000022 22 6 -0.000000015 -0.000000157 -0.000000267 23 6 -0.000000211 -0.000000833 -0.000001057 24 6 -0.000000212 -0.000001072 -0.000000363 25 6 -0.000000269 -0.000001616 -0.000000161 26 6 -0.000000338 -0.000002012 -0.000000624 27 6 -0.000000386 -0.000002466 -0.000000337 28 6 -0.000000367 -0.000002747 0.000000194 29 6 -0.000000324 -0.000002312 0.000000688 30 6 -0.000000238 -0.000001799 0.000000410 31 6 -0.000000472 -0.000003234 0.000000507 32 1 0.000000383 0.000002828 -0.000000754 33 1 0.000000314 0.000001885 0.000000780 34 1 0.000000126 0.000001079 -0.000000595 35 1 0.000000252 0.000001152 0.000001074 36 1 0.000000046 0.000000044 0.000000454 37 1 -0.000000261 -0.000001042 -0.000001354 38 1 -0.000000339 -0.000001956 -0.000001063 39 1 -0.000000446 -0.000002889 -0.000000675 40 1 -0.000000291 -0.000002417 0.000001089 41 1 -0.000000167 -0.000001440 0.000000682 42 1 0.000000144 0.000000825 0.000000467 43 1 0.000000123 0.000000757 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000035 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= 3.14D-11 DEPred=-5.45D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.86758875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52049 0.47951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 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-0.00001 3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00001 -0.00001 -2.48407 D56 0.52024 -0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00001 -0.00002 1.22963 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 -0.00000 0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00001 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0.00001 0.01193 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00001 -0.00000 0.00001 -3.13097 D93 3.13649 0.00000 -0.00000 0.00000 -0.00000 3.13649 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00001 -0.00000 -0.00001 3.13346 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00540 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.101212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646273 5.301179 7.296612 2 9 0 -1.111836 7.921489 3.842665 3 9 0 3.888713 9.620250 3.883456 4 8 0 3.115040 5.624580 4.903690 5 1 0 3.257082 5.387646 3.965578 6 7 0 5.256373 7.457081 0.950240 7 7 0 4.349484 6.053175 2.457965 8 7 0 4.951254 7.088472 3.082111 9 7 0 2.054178 7.542686 8.479315 10 7 0 -0.390738 9.413247 15.446706 11 6 0 4.555714 6.320170 1.180937 12 6 0 5.483468 7.914682 2.169810 13 6 0 4.939467 7.173606 4.534509 14 6 0 3.539688 6.927051 5.063236 15 6 0 2.419474 8.005478 4.927338 16 6 0 1.063559 7.509412 4.595160 17 6 0 0.117167 8.360250 4.154951 18 6 0 0.345719 9.791568 4.256664 19 6 0 1.633370 10.180056 4.202789 20 6 0 2.658869 9.344527 4.365257 21 6 0 3.075370 7.577879 6.296566 22 6 0 2.296003 6.917898 7.364735 23 6 0 1.008587 5.522762 8.872112 24 6 0 1.323583 6.765070 9.351141 25 6 0 0.953257 7.318335 10.667592 26 6 0 0.296882 6.535677 11.627068 27 6 0 -0.052014 7.069597 12.857182 28 6 0 0.257853 8.404598 13.144290 29 6 0 0.916631 9.196148 12.197346 30 6 0 1.259854 8.651505 10.968962 31 6 0 -0.101448 8.963262 14.419642 32 1 0 4.187679 5.672917 0.398137 33 1 0 6.011231 8.818514 2.437680 34 1 0 0.834414 6.458614 4.722403 35 1 0 -0.485676 10.427558 4.555520 36 1 0 3.702620 8.371857 6.689589 37 1 0 0.444376 4.734154 9.347952 38 1 0 0.058432 5.498367 11.419154 39 1 0 -0.559479 6.460453 13.596520 40 1 0 1.154337 10.228873 12.426521 41 1 0 1.769532 9.255109 10.227620 42 1 0 5.325975 8.148567 4.820333 43 1 0 5.584685 6.391682 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138379 0.000000 3 F 5.944118 5.281377 0.000000 4 O 2.826294 4.926261 4.195811 0.000000 5 H 3.701076 5.052021 4.280261 0.977940 0.000000 6 N 7.612961 7.009700 3.892756 4.855217 4.167972 7 N 5.593331 5.935824 3.868897 2.772926 1.977162 8 N 5.646178 6.167124 2.860253 2.972005 2.558035 9 N 2.567007 5.627225 5.366909 4.194002 5.144414 10 N 9.353211 11.721736 12.331476 11.738810 12.701509 11 C 6.848698 6.462982 4.317294 4.051947 3.210961 12 C 6.916542 6.804155 2.896340 4.281135 3.816738 13 C 4.688317 6.136469 2.741172 2.421634 2.518681 14 C 3.349096 4.910741 2.960916 1.379207 1.911671 15 C 3.677572 3.695095 2.419884 2.480534 2.911978 16 C 3.537469 2.338462 3.597729 2.802919 3.116056 17 C 4.643933 1.341820 3.985708 4.126953 4.327967 18 C 5.576407 2.406877 3.566713 5.044955 5.287277 19 C 5.777140 3.573090 2.345619 4.841381 5.065561 20 C 5.095768 4.064032 1.349322 3.786292 4.021755 21 C 2.868060 4.865428 3.264339 2.399387 3.203692 22 C 1.743722 5.002553 4.686015 2.898316 3.849624 23 C 1.714044 5.961999 7.069033 4.493984 5.398895 24 C 2.543265 6.132852 6.680383 4.928474 5.885575 25 C 3.989073 7.155979 7.742107 6.384723 7.345214 26 C 4.700819 8.031308 9.076308 7.346832 8.293322 27 C 6.077123 9.116494 10.127335 8.681955 9.635335 28 C 6.764189 9.414333 10.021177 9.154207 10.116626 29 C 6.302409 8.691383 8.839338 8.413473 9.367198 30 C 4.985996 7.545989 7.619302 7.027910 7.980544 31 C 8.197740 10.676077 11.285576 10.585175 11.547822 32 H 7.361107 6.708630 5.274303 4.631728 3.697841 33 H 7.418472 7.315513 2.690378 4.966926 4.657324 34 H 2.936890 2.588789 4.475323 2.435105 2.754828 35 H 6.191813 2.679668 4.498744 6.012901 6.305314 36 H 3.745144 5.611310 3.076931 3.328997 4.065004 37 H 2.444191 6.548976 8.099266 5.260871 6.108053 38 H 4.422158 8.040164 9.404665 7.197921 8.111684 39 H 6.774814 9.878129 11.140662 9.474496 10.414994 40 H 7.130227 9.172904 8.990617 9.035312 9.972290 41 H 4.923369 7.130811 6.698707 6.582960 7.508877 42 H 5.270653 6.515582 2.260379 3.356441 3.554379 43 H 4.715433 6.956762 3.797976 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613905 6.142407 0.000000 10 N 15.680050 14.229096 13.668382 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412549 12 C 1.322241 2.198673 1.340958 7.190846 14.595477 13 C 3.609401 2.432177 1.454939 4.901286 12.349215 14 C 4.488282 2.864763 2.437915 3.775625 11.377428 15 C 4.915897 3.692456 3.264303 3.600577 10.978898 16 C 5.555887 4.181571 4.192932 4.008627 11.112858 17 C 6.123506 5.110271 5.112417 4.808383 11.352114 18 C 6.363709 5.765504 5.467838 5.080067 11.220630 19 C 5.578514 5.239545 4.671420 5.041971 11.450357 20 C 4.687411 4.162805 3.462842 4.531860 11.493622 21 C 5.775342 4.322378 3.753822 2.410075 9.955277 22 C 7.085214 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251498 7.177756 2.308169 7.766547 24 C 9.301659 7.561663 7.250195 1.377874 6.863501 25 C 10.628405 8.974017 8.577666 2.459862 5.388404 26 C 11.808480 10.036377 9.746028 3.743062 4.831445 27 C 13.042407 11.337990 10.981122 4.881145 3.508997 28 C 13.212791 11.681959 11.180681 5.072639 2.595990 29 C 12.180111 10.794365 10.188621 4.225128 3.509229 30 C 10.852355 9.419884 8.847142 2.838798 4.832690 31 C 14.573936 13.090497 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168222 33 H 2.153088 3.226285 2.128824 7.333987 14.511157 34 H 5.897447 4.200926 4.476120 4.096026 11.191136 35 H 7.402223 6.849361 6.548331 5.492678 10.938728 36 H 6.015903 4.868405 4.027414 2.570604 9.722508 37 H 10.054413 8.028798 8.069419 3.351693 7.732149 38 H 11.851301 9.951073 9.796654 4.099378 5.634644 39 H 13.955136 12.179131 11.887615 5.847070 3.488646 40 H 12.498583 11.270206 10.563934 4.858575 3.489128 41 H 10.072772 8.790681 8.116401 2.463734 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132602 43 H 4.146392 2.796502 2.086430 5.127193 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622928 1.516484 0.000000 15 C 4.630260 4.123137 2.682665 1.560882 0.000000 16 C 5.026565 5.057881 3.890901 2.586398 1.481530 17 C 5.719037 5.739033 4.980640 3.820038 2.454193 18 C 6.263765 5.854410 5.294662 4.365485 2.817868 19 C 5.707048 4.907970 4.480967 3.867359 2.423163 20 C 4.783790 3.852636 3.153201 2.665935 1.471834 21 C 5.472012 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175820 3.881168 2.616053 2.671887 23 C 8.507182 8.406349 6.082097 4.783936 4.869880 24 C 8.797547 8.378411 6.036676 4.829440 4.723306 25 C 10.196600 9.648355 7.316114 6.184783 5.964267 26 C 11.282985 10.873917 8.500879 7.331635 7.179979 27 C 12.574875 12.065473 9.705286 8.582904 8.358621 28 C 12.881702 12.164961 9.877306 8.846300 8.505892 29 C 11.953051 11.092774 8.887798 7.932513 7.518593 30 C 10.587882 9.788100 7.558169 6.561173 6.185733 31 C 14.280700 13.503673 11.239641 10.244333 9.867939 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080371 2.872472 4.071818 4.445239 34 H 5.138990 5.499961 4.171089 2.766606 2.224232 35 H 7.326258 6.901945 6.326202 5.358627 3.800608 36 H 5.939902 4.879430 2.758617 2.181522 2.210481 37 H 9.280015 9.329197 7.023247 5.722634 5.843321 38 H 11.212582 10.991814 8.604026 7.386338 7.348728 39 H 13.428760 13.007756 10.623890 9.478282 9.296020 40 H 12.381861 11.370883 9.270692 8.414863 7.923497 41 H 9.910557 8.973202 6.840516 5.934996 5.484249 42 H 4.145062 2.665479 1.087030 2.177596 2.911987 43 H 3.901814 3.166326 1.093322 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734914 4.063571 3.637938 2.650372 22 C 3.088583 4.138891 4.660654 4.591151 3.875186 23 C 4.716155 5.576521 6.321746 6.624449 6.135232 24 C 4.820893 5.567803 6.005798 6.185760 5.770236 25 C 6.076438 6.648243 6.898260 7.102513 6.836227 26 C 7.140286 7.693757 8.057672 8.377806 8.136494 27 C 8.348589 8.799047 9.029741 9.349545 9.199836 28 C 8.633547 8.990549 8.995627 9.219259 9.149851 29 C 7.788446 8.125145 7.983414 8.086701 8.024901 30 C 6.478291 6.915296 6.869522 6.946732 6.785753 31 C 9.999568 10.284712 10.206477 10.434283 10.433378 32 H 5.545074 6.156661 6.827311 6.427610 5.617475 33 H 5.554092 6.156218 6.029392 4.912746 3.902637 34 H 1.082993 2.110133 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382179 3.706152 2.727275 37 H 5.538454 6.342153 7.176935 7.585794 7.140502 38 H 7.184809 7.807847 8.355560 8.744975 8.444684 39 H 9.206468 9.654549 9.957341 10.338580 10.192737 40 H 8.290593 8.543205 8.221416 8.237817 8.248010 41 H 5.938893 6.356759 6.161765 6.096938 5.930111 42 H 4.315949 5.255400 5.274479 4.259535 2.958187 43 H 4.670284 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100855 4.723353 3.020315 2.507306 1.401419 27 C 7.285640 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207694 4.267530 2.792415 29 C 6.488309 5.517900 4.955744 3.765187 2.422327 30 C 5.126407 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726772 6.621503 5.705477 4.230374 32 H 6.297427 7.325428 9.051930 9.463199 10.891768 33 H 5.004944 6.456868 8.791494 8.601548 9.775741 34 H 2.958484 3.054358 4.257493 4.664592 6.008205 35 H 4.881901 5.286506 6.702449 6.299620 7.006798 36 H 1.085501 2.132696 4.487601 3.914772 4.949082 37 H 4.931516 3.482874 1.080120 2.213060 2.945913 38 H 6.298190 4.843564 2.718605 2.735292 2.162832 39 H 8.231045 6.870094 5.065385 4.654241 3.406311 40 H 6.949424 6.155294 5.899369 4.635142 3.406684 41 H 4.468948 3.733074 4.043124 2.677196 2.147317 42 H 2.751395 4.143580 6.477006 6.201728 7.348496 43 H 3.087605 4.117347 6.093125 6.141642 7.420844 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234558 13.615066 12.741046 11.366023 33 H 11.059385 12.181448 12.161587 11.015836 9.766589 34 H 6.925987 8.205711 8.662994 7.960881 6.633949 35 H 8.109620 8.965576 8.855065 7.866406 6.879933 36 H 6.272903 7.337053 7.316464 6.227084 4.935417 37 H 2.908885 4.244455 5.283856 5.315211 4.317212 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615384 9.730256 9.748829 8.657948 7.388635 43 H 8.523245 9.739159 9.983615 9.070146 7.753177 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059103 5.528199 6.130949 0.000000 35 H 9.979614 7.856889 7.020262 4.186049 0.000000 36 H 8.635647 6.863085 4.858799 3.969500 5.130496 37 H 6.626109 9.746424 9.768507 4.951929 7.499817 38 H 4.586283 11.770471 11.275021 6.809604 8.467730 39 H 2.674206 14.048240 13.162615 8.982923 9.873351 40 H 2.674190 13.215141 11.196227 8.583161 8.042499 41 H 4.599868 10.737703 8.880642 6.245178 6.215570 42 H 11.057458 5.194264 2.568160 4.799964 6.248137 43 H 11.346096 4.809641 3.514661 4.755906 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626148 2.241173 0.000000 39 H 8.338144 4.694483 2.459339 0.000000 40 H 6.546346 6.338263 4.959182 4.301983 0.000000 41 H 4.127302 4.792587 4.296595 4.958214 2.482308 42 H 2.485811 7.482483 8.849577 10.700924 8.921006 43 H 3.241994 6.968890 8.559544 10.612375 9.504784 41 42 43 41 H 0.000000 42 H 6.565933 0.000000 43 H 7.118412 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963353034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000070 0.000048 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000132 -0.000000218 -0.000001082 2 9 0.000000254 0.000001503 -0.000000071 3 9 0.000000352 0.000001322 0.000000966 4 8 0.000000109 0.000000861 -0.000000743 5 1 0.000000146 0.000001280 -0.000000888 6 7 0.000000411 0.000002563 0.000000178 7 7 0.000000225 0.000001866 -0.000000571 8 7 0.000000187 0.000001660 0.000000095 9 7 -0.000000111 -0.000000651 -0.000000015 10 7 -0.000000496 -0.000003680 0.000000665 11 6 0.000000398 0.000002531 -0.000000407 12 6 0.000000309 0.000001939 0.000000144 13 6 0.000000196 0.000000957 0.000000017 14 6 -0.000000067 0.000000648 -0.000000187 15 6 0.000000309 0.000000967 0.000000127 16 6 0.000000152 0.000001069 -0.000000083 17 6 0.000000118 0.000001204 0.000000224 18 6 0.000000346 0.000001320 0.000000855 19 6 0.000000188 0.000001229 0.000001125 20 6 0.000000035 0.000001004 0.000000879 21 6 0.000000078 0.000000260 -0.000000051 22 6 -0.000000057 -0.000000178 -0.000000185 23 6 -0.000000149 -0.000000904 -0.000001031 24 6 -0.000000187 -0.000001010 -0.000000431 25 6 -0.000000262 -0.000001659 -0.000000230 26 6 -0.000000366 -0.000002067 -0.000000586 27 6 -0.000000434 -0.000002641 -0.000000402 28 6 -0.000000377 -0.000002634 0.000000313 29 6 -0.000000250 -0.000002296 0.000000568 30 6 -0.000000194 -0.000001706 0.000000427 31 6 -0.000000462 -0.000003295 0.000000433 32 1 0.000000354 0.000002830 -0.000000691 33 1 0.000000315 0.000001850 0.000000812 34 1 0.000000105 0.000001013 -0.000000587 35 1 0.000000229 0.000001089 0.000001069 36 1 0.000000018 0.000000025 0.000000475 37 1 -0.000000235 -0.000000993 -0.000001366 38 1 -0.000000369 -0.000001905 -0.000001061 39 1 -0.000000487 -0.000002872 -0.000000676 40 1 -0.000000263 -0.000002405 0.000001114 41 1 -0.000000160 -0.000001476 0.000000720 42 1 0.000000146 0.000000821 0.000000449 43 1 0.000000076 0.000000779 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000030 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 3.64D-12 DEPred=-2.10D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.52802669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48219 0.51781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 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-0.00000 -0.00000 -0.00000 0.01193 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00000 -0.00000 -0.00000 -3.13097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 -0.00000 0.00000 3.13346 D100 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.246482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646288 5.301175 7.296616 2 9 0 -1.111841 7.921473 3.842676 3 9 0 3.888701 9.620252 3.883449 4 8 0 3.115049 5.624580 4.903691 5 1 0 3.257091 5.387645 3.965580 6 7 0 5.256371 7.457085 0.950237 7 7 0 4.349487 6.053178 2.457964 8 7 0 4.951254 7.088478 3.082109 9 7 0 2.054179 7.542687 8.479314 10 7 0 -0.390741 9.413252 15.446702 11 6 0 4.555716 6.320172 1.180936 12 6 0 5.483464 7.914689 2.169806 13 6 0 4.939468 7.173614 4.534507 14 6 0 3.539691 6.927053 5.063235 15 6 0 2.419473 8.005476 4.927338 16 6 0 1.063559 7.509404 4.595165 17 6 0 0.117161 8.360238 4.154959 18 6 0 0.345708 9.791557 4.256671 19 6 0 1.633358 10.180050 4.202792 20 6 0 2.658860 9.344525 4.365256 21 6 0 3.075372 7.577880 6.296566 22 6 0 2.296008 6.917897 7.364736 23 6 0 1.008600 5.522757 8.872116 24 6 0 1.323587 6.765069 9.351141 25 6 0 0.953258 7.318336 10.667591 26 6 0 0.296848 6.535689 11.627053 27 6 0 -0.052048 7.069611 12.857166 28 6 0 0.257852 8.404601 13.144287 29 6 0 0.916663 9.196140 12.197357 30 6 0 1.259888 8.651495 10.968974 31 6 0 -0.101450 8.963267 14.419638 32 1 0 4.187683 5.672916 0.398137 33 1 0 6.011225 8.818523 2.437673 34 1 0 0.834418 6.458605 4.722407 35 1 0 -0.485689 10.427544 4.555530 36 1 0 3.702620 8.371861 6.689588 37 1 0 0.444396 4.734146 9.347958 38 1 0 0.058369 5.498388 11.419128 39 1 0 -0.559541 6.460475 13.596494 40 1 0 1.154394 10.228857 12.426542 41 1 0 1.769590 9.255090 10.227642 42 1 0 5.325971 8.148578 4.820329 43 1 0 5.584691 6.391694 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138379 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826294 4.926263 4.195811 0.000000 5 H 3.701076 5.052024 4.280261 0.977940 0.000000 6 N 7.612961 7.009707 3.892756 4.855218 4.167973 7 N 5.593331 5.935828 3.868895 2.772926 1.977162 8 N 5.646178 6.167127 2.860252 2.972005 2.558035 9 N 2.567007 5.627217 5.366910 4.194002 5.144414 10 N 9.353211 11.721723 12.331476 11.738810 12.701509 11 C 6.848698 6.462989 4.317293 4.051947 3.210962 12 C 6.916543 6.804160 2.896341 4.281136 3.816739 13 C 4.688317 6.136470 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677572 3.695095 2.419884 2.480534 2.911978 16 C 3.537469 2.338462 3.597729 2.802920 3.116058 17 C 4.643932 1.341820 3.985708 4.126955 4.327970 18 C 5.576407 2.406877 3.566712 5.044956 5.287279 19 C 5.777140 3.573090 2.345619 4.841382 5.065563 20 C 5.095769 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865427 3.264341 2.399387 3.203692 22 C 1.743722 5.002550 4.686017 2.898316 3.849624 23 C 1.714043 5.961994 7.069034 4.493983 5.398894 24 C 2.543265 6.132843 6.680385 4.928474 5.885576 25 C 3.989073 7.155968 7.742108 6.384723 7.345214 26 C 4.700819 8.031272 9.076307 7.346834 8.293323 27 C 6.077123 9.116461 10.127333 8.681957 9.635336 28 C 6.764190 9.414321 10.021178 9.154207 10.116626 29 C 6.302409 8.691392 8.839341 8.413471 9.367197 30 C 4.985997 7.546002 7.619306 7.027908 7.980542 31 C 8.197741 10.676064 11.285576 10.585175 11.547822 32 H 7.361107 6.708637 5.274301 4.631728 3.697841 33 H 7.418473 7.315517 2.690380 4.966926 4.657325 34 H 2.936891 2.588790 4.475323 2.435106 2.754830 35 H 6.191812 2.679667 4.498744 6.012902 6.305316 36 H 3.745143 5.611309 3.076934 3.328997 4.065004 37 H 2.444191 6.548974 8.099267 5.260870 6.108052 38 H 4.422159 8.040109 9.404662 7.197926 8.111687 39 H 6.774815 9.878082 11.140659 9.474499 10.414996 40 H 7.130228 9.172928 8.990622 9.035310 9.972289 41 H 4.923369 7.130846 6.698713 6.582956 7.508875 42 H 5.270652 6.515582 2.260380 3.356441 3.554379 43 H 4.715433 6.956764 3.797976 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142408 0.000000 10 N 15.680050 14.229096 13.668381 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412549 12 C 1.322241 2.198673 1.340958 7.190847 14.595477 13 C 3.609401 2.432177 1.454939 4.901287 12.349215 14 C 4.488283 2.864762 2.437915 3.775625 11.377428 15 C 4.915899 3.692456 3.264302 3.600576 10.978896 16 C 5.555890 4.181572 4.192933 4.008622 11.112852 17 C 6.123513 5.110274 5.112419 4.808376 11.352104 18 C 6.363716 5.765507 5.467841 5.080060 11.220618 19 C 5.578520 5.239548 4.671422 5.041966 11.450348 20 C 4.687414 4.162805 3.462843 4.531858 11.493618 21 C 5.775343 4.322378 3.753822 2.410075 9.955276 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251498 7.177756 2.308169 7.766549 24 C 9.301660 7.561663 7.250195 1.377874 6.863502 25 C 10.628406 8.974017 8.577666 2.459861 5.388405 26 C 11.808482 10.036379 9.746033 3.743063 4.831445 27 C 13.042408 11.337991 10.981126 4.881146 3.508997 28 C 13.212791 11.681959 11.180681 5.072639 2.595990 29 C 12.180111 10.794362 10.188617 4.225126 3.509229 30 C 10.852354 9.419881 8.847138 2.838796 4.832690 31 C 14.573936 13.090497 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153088 3.226285 2.128824 7.333989 14.511157 34 H 5.897449 4.200927 4.476121 4.096023 11.191133 35 H 7.402231 6.849364 6.548333 5.492669 10.938712 36 H 6.015905 4.868405 4.027414 2.570604 9.722507 37 H 10.054413 8.028798 8.069418 3.351693 7.732152 38 H 11.851304 9.951078 9.796663 4.099381 5.634643 39 H 13.955138 12.179133 11.887621 5.847071 3.488646 40 H 12.498581 11.270202 10.563927 4.858573 3.489129 41 H 10.072771 8.790677 8.116393 2.463730 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132601 43 H 4.146392 2.796503 2.086430 5.127195 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630260 4.123138 2.682664 1.560882 0.000000 16 C 5.026568 5.057884 3.890901 2.586398 1.481530 17 C 5.719042 5.739038 4.980640 3.820039 2.454193 18 C 6.263771 5.854415 5.294662 4.365485 2.817868 19 C 5.707053 4.907975 4.480967 3.867359 2.423163 20 C 4.783792 3.852638 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671887 23 C 8.507182 8.406350 6.082097 4.783936 4.869879 24 C 8.797547 8.378412 6.036677 4.829440 4.723305 25 C 10.196601 9.648356 7.316116 6.184784 5.964265 26 C 11.282986 10.873921 8.500888 7.331637 7.179972 27 C 12.574875 12.065477 9.705293 8.582906 8.358614 28 C 12.881702 12.164961 9.877306 8.846300 8.505890 29 C 11.953051 11.092771 8.887792 7.932511 7.518596 30 C 10.587882 9.788097 7.558162 6.561170 6.185737 31 C 14.280700 13.503673 11.239642 10.244333 9.867937 32 H 1.080353 3.137420 4.463948 4.874002 5.392686 33 H 3.152722 1.080370 2.872472 4.071819 4.445240 34 H 5.138992 5.499963 4.171089 2.766606 2.224232 35 H 7.326264 6.901950 6.326202 5.358627 3.800608 36 H 5.939903 4.879431 2.758616 2.181522 2.210481 37 H 9.280014 9.329198 7.023246 5.722634 5.843321 38 H 11.212584 10.991822 8.604041 7.386343 7.348717 39 H 13.428760 13.007761 10.623901 9.478286 9.296010 40 H 12.381860 11.370878 9.270681 8.414859 7.923504 41 H 9.910556 8.973197 6.840501 5.934991 5.484260 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901814 3.166325 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650372 22 C 3.088582 4.138888 4.660650 4.591148 3.875186 23 C 4.716153 5.576516 6.321741 6.624446 6.135231 24 C 4.820888 5.567795 6.005790 6.185755 5.770234 25 C 6.076433 6.648233 6.898249 7.102505 6.836224 26 C 7.140268 7.693729 8.057642 8.377785 8.136484 27 C 8.348572 8.799021 9.029713 9.349525 9.199826 28 C 8.633541 8.990539 8.995615 9.219251 9.149847 29 C 7.788452 8.125152 7.983420 8.086705 8.024904 30 C 6.478299 6.915306 6.869532 6.946739 6.785758 31 C 9.999562 10.284701 10.206465 10.434274 10.433374 32 H 5.545077 6.156667 6.827317 6.427615 5.617476 33 H 5.554094 6.156223 6.029397 4.912751 3.902640 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706150 2.727275 37 H 5.538453 6.342150 7.176932 7.585792 7.140502 38 H 7.184780 7.807804 8.355517 8.744945 8.444670 39 H 9.206445 9.654512 9.957302 10.338553 10.192723 40 H 8.290606 8.543224 8.221435 8.237831 8.248018 41 H 5.938914 6.356789 6.161796 6.096961 5.930124 42 H 4.315948 5.255399 5.274477 4.259534 2.958186 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401420 27 C 7.285641 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726772 6.621504 5.705477 4.230374 32 H 6.297427 7.325429 9.051930 9.463198 10.891768 33 H 5.004945 6.456869 8.791495 8.601550 9.775742 34 H 2.958484 3.054357 4.257491 4.664588 6.008201 35 H 4.881899 5.286501 6.702443 6.299610 7.006785 36 H 1.085501 2.132696 4.487601 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298194 4.843567 2.718603 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155293 5.899371 4.635142 3.406684 41 H 4.468944 3.733071 4.043125 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201729 7.348497 43 H 3.087605 4.117347 6.093126 6.141644 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915181 13.234556 13.615066 12.741046 11.366024 33 H 11.059391 12.181453 12.161587 11.015833 9.766585 34 H 6.925970 8.205696 8.662990 7.960888 6.633957 35 H 8.109583 8.965541 8.855050 7.866414 6.879945 36 H 6.272908 7.337057 7.316464 6.227079 4.935411 37 H 2.908884 4.244455 5.283858 5.315214 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615393 9.730263 9.748829 8.657940 7.388626 43 H 8.523259 9.739171 9.983617 9.070136 7.753166 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059099 5.528201 6.130950 0.000000 35 H 9.979598 7.856895 7.020267 4.186049 0.000000 36 H 8.635646 6.863085 4.858800 3.969500 5.130494 37 H 6.626112 9.746424 9.768508 4.951928 7.499813 38 H 4.586282 11.770469 11.275031 6.809577 8.467677 39 H 2.674206 14.048238 13.162622 8.982902 9.873303 40 H 2.674191 13.215142 11.196220 8.583174 8.042523 41 H 4.599868 10.737705 8.880634 6.245197 6.215608 42 H 11.057458 5.194264 2.568160 4.799964 6.248135 43 H 11.346098 4.809642 3.514659 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626157 2.241168 0.000000 39 H 8.338150 4.694482 2.459338 0.000000 40 H 6.546337 6.338267 4.959182 4.301983 0.000000 41 H 4.127290 4.792590 4.296595 4.958214 2.482308 42 H 2.485811 7.482483 8.849593 10.700935 8.920992 43 H 3.241993 6.968889 8.559569 10.612394 9.504767 41 42 43 41 H 0.000000 42 H 6.565916 0.000000 43 H 7.118390 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964060843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000028 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2318 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2228 2135. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000118 -0.000000232 -0.000001110 2 9 0.000000235 0.000001478 -0.000000061 3 9 0.000000258 0.000001263 0.000001004 4 8 0.000000034 0.000000781 -0.000000773 5 1 0.000000136 0.000001286 -0.000000926 6 7 0.000000381 0.000002536 0.000000236 7 7 0.000000191 0.000001807 -0.000000569 8 7 0.000000239 0.000001671 0.000000008 9 7 -0.000000174 -0.000000751 0.000000124 10 7 -0.000000491 -0.000003704 0.000000645 11 6 0.000000361 0.000002511 -0.000000440 12 6 0.000000336 0.000002023 0.000000244 13 6 0.000000216 0.000000965 -0.000000004 14 6 0.000000100 0.000000768 -0.000000249 15 6 0.000000136 0.000000864 0.000000222 16 6 0.000000105 0.000001036 -0.000000109 17 6 0.000000155 0.000001206 0.000000196 18 6 0.000000299 0.000001304 0.000000829 19 6 0.000000333 0.000001074 0.000001147 20 6 0.000000186 0.000001311 0.000000741 21 6 0.000000062 0.000000267 0.000000086 22 6 -0.000000089 -0.000000201 -0.000000252 23 6 -0.000000174 -0.000000732 -0.000000946 24 6 -0.000000150 -0.000000991 -0.000000429 25 6 -0.000000247 -0.000001650 -0.000000238 26 6 -0.000000252 -0.000001987 -0.000000685 27 6 -0.000000417 -0.000002764 -0.000000412 28 6 -0.000000352 -0.000002706 0.000000162 29 6 -0.000000229 -0.000002215 0.000000467 30 6 -0.000000280 -0.000001866 0.000000376 31 6 -0.000000516 -0.000003160 0.000000675 32 1 0.000000367 0.000002819 -0.000000697 33 1 0.000000314 0.000001840 0.000000799 34 1 0.000000110 0.000000986 -0.000000582 35 1 0.000000198 0.000001139 0.000001103 36 1 0.000000064 0.000000075 0.000000457 37 1 -0.000000241 -0.000001014 -0.000001390 38 1 -0.000000341 -0.000001922 -0.000001029 39 1 -0.000000459 -0.000002884 -0.000000627 40 1 -0.000000306 -0.000002381 0.000001122 41 1 -0.000000204 -0.000001450 0.000000732 42 1 0.000000153 0.000000841 0.000000455 43 1 0.000000076 0.000000759 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000047 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= -2.64D-11 DEPred=-1.25D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.14066412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35376 0.64624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 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-2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 -0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 -0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00000 0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 0.00000 0.00000 -0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 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-0.00000 0.00000 0.00490 D92 -3.13097 0.00000 0.00000 0.00000 0.00000 -3.13097 D93 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 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 0.000014 0.000004 NO Predicted change in Energy=-1.545818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646277 5.301178 7.296612 2 9 0 -1.111840 7.921485 3.842672 3 9 0 3.888706 9.620250 3.883448 4 8 0 3.115043 5.624580 4.903691 5 1 0 3.257086 5.387645 3.965579 6 7 0 5.256376 7.457080 0.950239 7 7 0 4.349486 6.053175 2.457965 8 7 0 4.951254 7.088474 3.082110 9 7 0 2.054178 7.542687 8.479314 10 7 0 -0.390738 9.413248 15.446705 11 6 0 4.555717 6.320169 1.180937 12 6 0 5.483469 7.914683 2.169808 13 6 0 4.939467 7.173610 4.534508 14 6 0 3.539689 6.927051 5.063235 15 6 0 2.419474 8.005478 4.927337 16 6 0 1.063558 7.509409 4.595162 17 6 0 0.117163 8.360247 4.154956 18 6 0 0.345714 9.791565 4.256670 19 6 0 1.633365 10.180055 4.202791 20 6 0 2.658865 9.344527 4.365255 21 6 0 3.075370 7.577880 6.296565 22 6 0 2.296004 6.917898 7.364734 23 6 0 1.008591 5.522761 8.872113 24 6 0 1.323584 6.765070 9.351140 25 6 0 0.953257 7.318336 10.667591 26 6 0 0.296870 6.535681 11.627062 27 6 0 -0.052025 7.069601 12.857176 28 6 0 0.257853 8.404598 13.144289 29 6 0 0.916642 9.196145 12.197349 30 6 0 1.259865 8.651502 10.968966 31 6 0 -0.101448 8.963263 14.419641 32 1 0 4.187683 5.672914 0.398137 33 1 0 6.011231 8.818516 2.437677 34 1 0 0.834414 6.458611 4.722404 35 1 0 -0.485681 10.427554 4.555529 36 1 0 3.702620 8.371859 6.689589 37 1 0 0.444383 4.734151 9.347953 38 1 0 0.058410 5.498374 11.419145 39 1 0 -0.559500 6.460460 13.596511 40 1 0 1.154356 10.228868 12.426529 41 1 0 1.769551 9.255103 10.227627 42 1 0 5.325972 8.148572 4.820331 43 1 0 5.584688 6.391688 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944120 5.281375 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701075 5.052025 4.280261 0.977940 0.000000 6 N 7.612961 7.009709 3.892755 4.855218 4.167973 7 N 5.593330 5.935830 3.868894 2.772926 1.977162 8 N 5.646178 6.167128 2.860252 2.972005 2.558035 9 N 2.567007 5.627220 5.366912 4.194002 5.144414 10 N 9.353211 11.721728 12.331480 11.738810 12.701509 11 C 6.848698 6.462990 4.317292 4.051948 3.210962 12 C 6.916543 6.804161 2.896340 4.281136 3.816739 13 C 4.688317 6.136470 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677571 3.695095 2.419884 2.480534 2.911978 16 C 3.537468 2.338462 3.597728 2.802921 3.116058 17 C 4.643931 1.341820 3.985707 4.126955 4.327971 18 C 5.576405 2.406877 3.566712 5.044957 5.287280 19 C 5.777138 3.573090 2.345619 4.841382 5.065563 20 C 5.095768 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865427 3.264342 2.399387 3.203692 22 C 1.743723 5.002550 4.686018 2.898316 3.849624 23 C 1.714043 5.961994 7.069035 4.493983 5.398894 24 C 2.543265 6.132846 6.680387 4.928474 5.885575 25 C 3.989073 7.155972 7.742111 6.384723 7.345213 26 C 4.700819 8.031292 9.076311 7.346832 8.293322 27 C 6.077123 9.116479 10.127338 8.681955 9.635335 28 C 6.764189 9.414326 10.021181 9.154206 10.116625 29 C 6.302409 8.691382 8.839343 8.413472 9.367197 30 C 4.985996 7.545990 7.619307 7.027909 7.980543 31 C 8.197740 10.676069 11.285580 10.585175 11.547822 32 H 7.361106 6.708639 5.274300 4.631728 3.697842 33 H 7.418473 7.315519 2.690380 4.966926 4.657325 34 H 2.936890 2.588790 4.475322 2.435106 2.754830 35 H 6.191810 2.679668 4.498744 6.012902 6.305317 36 H 3.745143 5.611309 3.076936 3.328997 4.065004 37 H 2.444191 6.548973 8.099268 5.260870 6.108052 38 H 4.422158 8.040142 9.404667 7.197921 8.111684 39 H 6.774814 9.878109 11.140664 9.474497 10.414994 40 H 7.130228 9.172908 8.990623 9.035311 9.972290 41 H 4.923369 7.130820 6.698713 6.582958 7.508876 42 H 5.270652 6.515582 2.260380 3.356441 3.554379 43 H 4.715434 6.956764 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142408 0.000000 10 N 15.680052 14.229096 13.668382 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412550 12 C 1.322241 2.198673 1.340958 7.190847 14.595478 13 C 3.609401 2.432177 1.454939 4.901286 12.349215 14 C 4.488283 2.864762 2.437915 3.775625 11.377428 15 C 4.915899 3.692456 3.264302 3.600577 10.978898 16 C 5.555891 4.181573 4.192934 4.008624 11.112855 17 C 6.123514 5.110275 5.112420 4.808378 11.352108 18 C 6.363718 5.765508 5.467841 5.080062 11.220623 19 C 5.578521 5.239548 4.671422 5.041967 11.450353 20 C 4.687414 4.162805 3.462843 4.531860 11.493621 21 C 5.775343 4.322378 3.753822 2.410076 9.955277 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251497 7.177756 2.308169 7.766548 24 C 9.301660 7.561663 7.250195 1.377874 6.863501 25 C 10.628407 8.974017 8.577666 2.459861 5.388405 26 C 11.808482 10.036377 9.746029 3.743062 4.831445 27 C 13.042408 11.337990 10.981123 4.881145 3.508998 28 C 13.212792 11.681959 11.180681 5.072639 2.595990 29 C 12.180112 10.794364 10.188619 4.225127 3.509229 30 C 10.852356 9.419883 8.847141 2.838797 4.832691 31 C 14.573938 13.090497 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168222 33 H 2.153087 3.226285 2.128824 7.333989 14.511159 34 H 5.897450 4.200927 4.476121 4.096025 11.191135 35 H 7.402233 6.849365 6.548334 5.492670 10.938718 36 H 6.015905 4.868405 4.027414 2.570604 9.722508 37 H 10.054413 8.028798 8.069418 3.351693 7.732150 38 H 11.851302 9.951074 9.796657 4.099379 5.634644 39 H 13.955138 12.179131 11.887617 5.847070 3.488646 40 H 12.498584 11.270205 10.563932 4.858575 3.489129 41 H 10.072773 8.790680 8.116398 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132601 43 H 4.146392 2.796503 2.086430 5.127193 12.455659 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123139 2.682664 1.560882 0.000000 16 C 5.026569 5.057885 3.890901 2.586398 1.481530 17 C 5.719044 5.739039 4.980641 3.820039 2.454194 18 C 6.263772 5.854417 5.294663 4.365485 2.817868 19 C 5.707054 4.907976 4.480966 3.867359 2.423163 20 C 4.783792 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671887 23 C 8.507182 8.406350 6.082097 4.783935 4.869880 24 C 8.797548 8.378412 6.036676 4.829440 4.723306 25 C 10.196601 9.648356 7.316114 6.184783 5.964267 26 C 11.282986 10.873919 8.500882 7.331635 7.179977 27 C 12.574876 12.065475 9.705288 8.582904 8.358619 28 C 12.881703 12.164962 9.877306 8.846300 8.505892 29 C 11.953052 11.092774 8.887796 7.932512 7.518595 30 C 10.587883 9.788100 7.558166 6.561172 6.185735 31 C 14.280701 13.503674 11.239641 10.244333 9.867939 32 H 1.080353 3.137420 4.463948 4.874002 5.392686 33 H 3.152722 1.080370 2.872472 4.071820 4.445240 34 H 5.138993 5.499963 4.171089 2.766607 2.224232 35 H 7.326266 6.901951 6.326202 5.358627 3.800608 36 H 5.939903 4.879431 2.758616 2.181522 2.210482 37 H 9.280015 9.329198 7.023246 5.722634 5.843321 38 H 11.212583 10.991817 8.604031 7.386339 7.348725 39 H 13.428760 13.007758 10.623894 9.478283 9.296017 40 H 12.381862 11.370883 9.270688 8.414861 7.923500 41 H 9.910558 8.973202 6.840510 5.934994 5.484253 42 H 4.145062 2.665480 1.087030 2.177596 2.911986 43 H 3.901814 3.166325 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063569 3.637936 2.650373 22 C 3.088582 4.138888 4.660650 4.591148 3.875186 23 C 4.716153 5.576516 6.321741 6.624446 6.135231 24 C 4.820890 5.567797 6.005792 6.185756 5.770236 25 C 6.076436 6.648236 6.898253 7.102508 6.836226 26 C 7.140279 7.693745 8.057658 8.377797 8.136491 27 C 8.348582 8.799035 9.029728 9.349536 9.199833 28 C 8.633544 8.990543 8.995620 9.219254 9.149850 29 C 7.788447 8.125145 7.983413 8.086700 8.024902 30 C 6.478293 6.915296 6.869522 6.946732 6.785755 31 C 9.999565 10.284706 10.206469 10.434278 10.433377 32 H 5.545078 6.156669 6.827319 6.427616 5.617477 33 H 5.554095 6.156224 6.029398 4.912752 3.902641 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706150 2.727276 37 H 5.538452 6.342149 7.176931 7.585791 7.140502 38 H 7.184798 7.807829 8.355542 8.744962 8.444680 39 H 9.206459 9.654534 9.957324 10.338569 10.192733 40 H 8.290597 8.543209 8.221419 8.237820 8.248014 41 H 5.938900 6.356767 6.161772 6.096944 5.930116 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401419 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207694 4.267530 2.792415 29 C 6.488308 5.517900 4.955745 3.765187 2.422327 30 C 5.126407 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726772 6.621503 5.705477 4.230374 32 H 6.297427 7.325429 9.051930 9.463199 10.891768 33 H 5.004945 6.456869 8.791495 8.601550 9.775742 34 H 2.958484 3.054358 4.257492 4.664591 6.008203 35 H 4.881898 5.286501 6.702443 6.299612 7.006789 36 H 1.085501 2.132695 4.487601 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213060 2.945913 38 H 6.298191 4.843565 2.718604 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654241 3.406311 40 H 6.949423 6.155294 5.899369 4.635142 3.406684 41 H 4.468946 3.733073 4.043124 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201728 7.348496 43 H 3.087604 4.117346 6.093125 6.141642 7.420844 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915182 13.234557 13.615067 12.741047 11.366024 33 H 11.059388 12.181451 12.161588 11.015837 9.766589 34 H 6.925981 8.205706 8.662992 7.960884 6.633952 35 H 8.109602 8.965559 8.855054 7.866403 6.879932 36 H 6.272904 7.337054 7.316464 6.227082 4.935414 37 H 2.908885 4.244454 5.283856 5.315212 4.317213 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615386 9.730258 9.748829 8.657945 7.388631 43 H 8.523249 9.739162 9.983615 9.070141 7.753172 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059102 5.528201 6.130951 0.000000 35 H 9.979603 7.856897 7.020269 4.186049 0.000000 36 H 8.635647 6.863086 4.858801 3.969500 5.130493 37 H 6.626110 9.746424 9.768508 4.951928 7.499812 38 H 4.586283 11.770470 11.275025 6.809594 8.467707 39 H 2.674206 14.048240 13.162618 8.982916 9.873330 40 H 2.674191 13.215142 11.196226 8.583166 8.042502 41 H 4.599868 10.737704 8.880641 6.245184 6.215578 42 H 11.057457 5.194264 2.568160 4.799964 6.248135 43 H 11.346096 4.809642 3.514659 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626151 2.241170 0.000000 39 H 8.338146 4.694482 2.459338 0.000000 40 H 6.546343 6.338264 4.959182 4.301983 0.000000 41 H 4.127298 4.792587 4.296595 4.958214 2.482308 42 H 2.485811 7.482483 8.849582 10.700927 8.921001 43 H 3.241993 6.968889 8.559551 10.612380 9.504777 41 42 43 41 H 0.000000 42 H 6.565926 0.000000 43 H 7.118404 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963266009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000020 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3212 1106. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000000133 -0.000001004 2 9 0.000000205 0.000001444 -0.000000057 3 9 0.000000306 0.000001310 0.000000994 4 8 0.000000073 0.000000884 -0.000000831 5 1 0.000000116 0.000001253 -0.000000909 6 7 0.000000373 0.000002532 0.000000104 7 7 0.000000268 0.000001931 -0.000000522 8 7 0.000000216 0.000001594 -0.000000068 9 7 -0.000000069 -0.000000685 -0.000000098 10 7 -0.000000489 -0.000003715 0.000000612 11 6 0.000000319 0.000002448 -0.000000400 12 6 0.000000329 0.000001987 0.000000425 13 6 0.000000120 0.000000962 -0.000000001 14 6 0.000000106 0.000000818 -0.000000173 15 6 0.000000112 0.000000799 0.000000192 16 6 0.000000158 0.000001071 -0.000000113 17 6 0.000000236 0.000001382 0.000000186 18 6 0.000000176 0.000001133 0.000000884 19 6 0.000000186 0.000001328 0.000001076 20 6 0.000000244 0.000001021 0.000000873 21 6 0.000000053 0.000000223 0.000000074 22 6 -0.000000046 -0.000000169 -0.000000300 23 6 -0.000000205 -0.000000895 -0.000001019 24 6 -0.000000183 -0.000001070 -0.000000436 25 6 -0.000000262 -0.000001613 -0.000000162 26 6 -0.000000371 -0.000002036 -0.000000546 27 6 -0.000000401 -0.000002516 -0.000000375 28 6 -0.000000381 -0.000002726 0.000000212 29 6 -0.000000310 -0.000002320 0.000000687 30 6 -0.000000214 -0.000001755 0.000000415 31 6 -0.000000447 -0.000003246 0.000000471 32 1 0.000000370 0.000002815 -0.000000727 33 1 0.000000332 0.000001881 0.000000792 34 1 0.000000111 0.000001013 -0.000000584 35 1 0.000000282 0.000001112 0.000001073 36 1 0.000000039 0.000000050 0.000000436 37 1 -0.000000250 -0.000001026 -0.000001368 38 1 -0.000000370 -0.000001930 -0.000001070 39 1 -0.000000476 -0.000002869 -0.000000690 40 1 -0.000000265 -0.000002421 0.000001103 41 1 -0.000000148 -0.000001455 0.000000706 42 1 0.000000158 0.000000824 0.000000452 43 1 0.000000098 0.000000767 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000023 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= 1.32D-11 DEPred=-1.55D-11 R=-8.53D-01 Trust test=-8.53D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.00460232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69620 0.30380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.01193 -0.00000 -0.00000 -0.00000 -0.00000 0.01193 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00000 -0.00000 -0.00000 -3.13097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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=-2.675441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646277 5.301179 7.296612 2 9 0 -1.111840 7.921479 3.842668 3 9 0 3.888705 9.620252 3.883450 4 8 0 3.115045 5.624580 4.903691 5 1 0 3.257088 5.387645 3.965580 6 7 0 5.256375 7.457082 0.950239 7 7 0 4.349489 6.053175 2.457966 8 7 0 4.951255 7.088476 3.082111 9 7 0 2.054177 7.542687 8.479314 10 7 0 -0.390734 9.413247 15.446707 11 6 0 4.555719 6.320169 1.180938 12 6 0 5.483467 7.914686 2.169808 13 6 0 4.939467 7.173612 4.534509 14 6 0 3.539689 6.927052 5.063235 15 6 0 2.419473 8.005477 4.927337 16 6 0 1.063558 7.509407 4.595161 17 6 0 0.117163 8.360243 4.154953 18 6 0 0.345712 9.791562 4.256666 19 6 0 1.633361 10.180053 4.202789 20 6 0 2.658863 9.344526 4.365255 21 6 0 3.075369 7.577881 6.296565 22 6 0 2.296004 6.917899 7.364734 23 6 0 1.008591 5.522761 8.872113 24 6 0 1.323583 6.765070 9.351140 25 6 0 0.953257 7.318336 10.667592 26 6 0 0.296862 6.535684 11.627060 27 6 0 -0.052032 7.069604 12.857173 28 6 0 0.257855 8.404598 13.144290 29 6 0 0.916651 9.196143 12.197353 30 6 0 1.259874 8.651499 10.968969 31 6 0 -0.101445 8.963263 14.419642 32 1 0 4.187688 5.672913 0.398139 33 1 0 6.011227 8.818520 2.437677 34 1 0 0.834415 6.458608 4.722403 35 1 0 -0.485685 10.427549 4.555524 36 1 0 3.702618 8.371860 6.689588 37 1 0 0.444384 4.734151 9.347954 38 1 0 0.058395 5.498379 11.419139 39 1 0 -0.559513 6.460465 13.596506 40 1 0 1.154373 10.228863 12.426535 41 1 0 1.769565 9.255098 10.227633 42 1 0 5.325971 8.148575 4.820331 43 1 0 5.584688 6.391691 4.943949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138376 0.000000 3 F 5.944119 5.281376 0.000000 4 O 2.826294 4.926263 4.195812 0.000000 5 H 3.701076 5.052024 4.280262 0.977940 0.000000 6 N 7.612961 7.009706 3.892756 4.855218 4.167973 7 N 5.593331 5.935829 3.868896 2.772926 1.977162 8 N 5.646178 6.167127 2.860253 2.972005 2.558035 9 N 2.567007 5.627222 5.366911 4.194002 5.144414 10 N 9.353211 11.721735 12.331478 11.738810 12.701510 11 C 6.848698 6.462989 4.317294 4.051948 3.210962 12 C 6.916543 6.804158 2.896340 4.281136 3.816738 13 C 4.688318 6.136470 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677571 3.695095 2.419884 2.480534 2.911978 16 C 3.537467 2.338462 3.597729 2.802920 3.116058 17 C 4.643930 1.341820 3.985708 4.126955 4.327971 18 C 5.576404 2.406877 3.566712 5.044956 5.287279 19 C 5.777138 3.573090 2.345619 4.841382 5.065563 20 C 5.095768 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865427 3.264341 2.399387 3.203692 22 C 1.743723 5.002551 4.686017 2.898316 3.849624 23 C 1.714043 5.961995 7.069034 4.493983 5.398894 24 C 2.543265 6.132848 6.680385 4.928474 5.885576 25 C 3.989073 7.155975 7.742109 6.384723 7.345214 26 C 4.700819 8.031290 9.076309 7.346833 8.293323 27 C 6.077123 9.116479 10.127336 8.681955 9.635336 28 C 6.764190 9.414331 10.021180 9.154207 10.116626 29 C 6.302409 8.691392 8.839342 8.413471 9.367197 30 C 4.985997 7.546000 7.619306 7.027909 7.980543 31 C 8.197740 10.676075 11.285578 10.585175 11.547822 32 H 7.361107 6.708638 5.274302 4.631728 3.697842 33 H 7.418472 7.315515 2.690378 4.966926 4.657324 34 H 2.936889 2.588790 4.475323 2.435105 2.754830 35 H 6.191809 2.679667 4.498744 6.012902 6.305316 36 H 3.745144 5.611309 3.076934 3.328997 4.065004 37 H 2.444191 6.548974 8.099267 5.260871 6.108052 38 H 4.422158 8.040135 9.404665 7.197923 8.111685 39 H 6.774815 9.878106 11.140662 9.474498 10.414995 40 H 7.130228 9.172922 8.990622 9.035311 9.972290 41 H 4.923369 7.130835 6.698713 6.582958 7.508876 42 H 5.270653 6.515582 2.260379 3.356441 3.554379 43 H 4.715435 6.956763 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142407 0.000000 10 N 15.680051 14.229097 13.668381 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412550 12 C 1.322241 2.198673 1.340958 7.190847 14.595477 13 C 3.609401 2.432177 1.454939 4.901286 12.349214 14 C 4.488283 2.864763 2.437915 3.775625 11.377428 15 C 4.915899 3.692457 3.264302 3.600578 10.978899 16 C 5.555890 4.181573 4.192933 4.008626 11.112858 17 C 6.123512 5.110275 5.112419 4.808380 11.352113 18 C 6.363715 5.765508 5.467840 5.080064 11.220628 19 C 5.578520 5.239549 4.671422 5.041969 11.450356 20 C 4.687414 4.162806 3.462843 4.531860 11.493622 21 C 5.775343 4.322378 3.753822 2.410075 9.955276 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194637 7.251498 7.177756 2.308169 7.766548 24 C 9.301660 7.561664 7.250195 1.377874 6.863502 25 C 10.628406 8.974017 8.577665 2.459861 5.388405 26 C 11.808482 10.036378 9.746030 3.743062 4.831445 27 C 13.042408 11.337991 10.981124 4.881145 3.508998 28 C 13.212792 11.681960 11.180681 5.072639 2.595990 29 C 12.180112 10.794364 10.188618 4.225127 3.509229 30 C 10.852355 9.419883 8.847139 2.838796 4.832691 31 C 14.573937 13.090498 12.553255 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168223 33 H 2.153088 3.226285 2.128824 7.333988 14.511157 34 H 5.897448 4.200928 4.476121 4.096026 11.191138 35 H 7.402230 6.849365 6.548333 5.492673 10.938724 36 H 6.015905 4.868405 4.027414 2.570603 9.722507 37 H 10.054413 8.028798 8.069418 3.351693 7.732151 38 H 11.851303 9.951076 9.796659 4.099380 5.634644 39 H 13.955137 12.179132 11.887618 5.847071 3.488646 40 H 12.498583 11.270205 10.563930 4.858574 3.489129 41 H 10.072772 8.790679 8.116396 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945694 12.132600 43 H 4.146392 2.796502 2.086430 5.127193 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682664 1.560882 0.000000 16 C 5.026569 5.057883 3.890901 2.586398 1.481530 17 C 5.719043 5.739036 4.980640 3.820039 2.454193 18 C 6.263772 5.854414 5.294662 4.365485 2.817868 19 C 5.707054 4.907974 4.480967 3.867359 2.423163 20 C 4.783793 3.852637 3.153201 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610820 6.175821 3.881168 2.616053 2.671887 23 C 8.507183 8.406349 6.082097 4.783936 4.869880 24 C 8.797548 8.378411 6.036676 4.829440 4.723306 25 C 10.196601 9.648355 7.316114 6.184783 5.964267 26 C 11.282986 10.873919 8.500883 7.331636 7.179976 27 C 12.574876 12.065475 9.705289 8.582905 8.358619 28 C 12.881703 12.164961 9.877305 8.846300 8.505893 29 C 11.953052 11.092772 8.887793 7.932512 7.518597 30 C 10.587883 9.788098 7.558164 6.561171 6.185737 31 C 14.280701 13.503673 11.239640 10.244333 9.867940 32 H 1.080353 3.137420 4.463947 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138992 5.499962 4.171089 2.766606 2.224232 35 H 7.326265 6.901949 6.326202 5.358627 3.800608 36 H 5.939903 4.879431 2.758616 2.181522 2.210481 37 H 9.280015 9.329198 7.023247 5.722634 5.843321 38 H 11.212583 10.991818 8.604034 7.386341 7.348723 39 H 13.428761 13.007759 10.623895 9.478284 9.296016 40 H 12.381862 11.370880 9.270684 8.414860 7.923503 41 H 9.910558 8.973199 6.840506 5.934993 5.484257 42 H 4.145062 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650372 22 C 3.088582 4.138889 4.660651 4.591149 3.875186 23 C 4.716153 5.576517 6.321742 6.624447 6.135231 24 C 4.820891 5.567799 6.005793 6.185757 5.770236 25 C 6.076437 6.648239 6.898255 7.102510 6.836227 26 C 7.140277 7.693743 8.057656 8.377795 8.136489 27 C 8.348582 8.799035 9.029728 9.349536 9.199832 28 C 8.633547 8.990547 8.995624 9.219257 9.149851 29 C 7.788452 8.125153 7.983421 8.086706 8.024905 30 C 6.478298 6.915305 6.869531 6.946738 6.785758 31 C 9.999568 10.284710 10.206474 10.434281 10.433378 32 H 5.545078 6.156669 6.827319 6.427617 5.617478 33 H 5.554092 6.156220 6.029394 4.912749 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382178 3.706151 2.727275 37 H 5.538453 6.342150 7.176931 7.585792 7.140502 38 H 7.184794 7.807824 8.355536 8.744958 8.444677 39 H 9.206457 9.654531 9.957321 10.338566 10.192731 40 H 8.290604 8.543221 8.221431 8.237829 8.248017 41 H 5.938908 6.356779 6.161785 6.096953 5.930120 42 H 4.315948 5.255399 5.274477 4.259534 2.958186 43 H 4.670285 5.864431 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401419 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488308 5.517900 4.955745 3.765187 2.422327 30 C 5.126406 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726772 6.621504 5.705477 4.230374 32 H 6.297427 7.325429 9.051930 9.463199 10.891769 33 H 5.004944 6.456868 8.791494 8.601549 9.775741 34 H 2.958484 3.054358 4.257492 4.664592 6.008205 35 H 4.881899 5.286502 6.702444 6.299614 7.006792 36 H 1.085501 2.132695 4.487601 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298192 4.843565 2.718604 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654242 3.406311 40 H 6.949422 6.155293 5.899370 4.635142 3.406684 41 H 4.468946 3.733072 4.043125 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201728 7.348495 43 H 3.087605 4.117347 6.093126 6.141642 7.420843 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915182 13.234558 13.615067 12.741048 11.366025 33 H 11.059388 12.181450 12.161586 11.015834 9.766586 34 H 6.925979 8.205705 8.662995 7.960888 6.633956 35 H 8.109600 8.965558 8.855060 7.866414 6.879943 36 H 6.272905 7.337055 7.316463 6.227080 4.935413 37 H 2.908885 4.244454 5.283857 5.315212 4.317214 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615388 9.730259 9.748828 8.657942 7.388629 43 H 8.523251 9.739163 9.983614 9.070138 7.753169 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059104 5.528202 6.130949 0.000000 35 H 9.979610 7.856897 7.020265 4.186049 0.000000 36 H 8.635646 6.863086 4.858800 3.969501 5.130494 37 H 6.626111 9.746424 9.768507 4.951929 7.499813 38 H 4.586283 11.770470 11.275026 6.809590 8.467700 39 H 2.674206 14.048240 13.162618 8.982914 9.873326 40 H 2.674191 13.215143 11.196222 8.583172 8.042518 41 H 4.599868 10.737706 8.880637 6.245192 6.215595 42 H 11.057456 5.194264 2.568160 4.799964 6.248136 43 H 11.346094 4.809641 3.514660 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626153 2.241170 0.000000 39 H 8.338147 4.694482 2.459338 0.000000 40 H 6.546340 6.338265 4.959182 4.301983 0.000000 41 H 4.127295 4.792588 4.296595 4.958214 2.482308 42 H 2.485811 7.482483 8.849586 10.700929 8.920996 43 H 3.241993 6.968890 8.559557 10.612383 9.504772 41 42 43 41 H 0.000000 42 H 6.565922 0.000000 43 H 7.118397 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962658235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1683 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000099 -0.000001014 2 9 0.000000221 0.000001464 -0.000000061 3 9 0.000000323 0.000001320 0.000000972 4 8 0.000000090 0.000000885 -0.000000812 5 1 0.000000117 0.000001262 -0.000000893 6 7 0.000000403 0.000002539 0.000000074 7 7 0.000000251 0.000001988 -0.000000505 8 7 0.000000208 0.000001554 -0.000000049 9 7 -0.000000038 -0.000000643 -0.000000141 10 7 -0.000000500 -0.000003715 0.000000601 11 6 0.000000322 0.000002454 -0.000000397 12 6 0.000000321 0.000001969 0.000000422 13 6 0.000000127 0.000000963 -0.000000011 14 6 0.000000072 0.000000808 -0.000000162 15 6 0.000000145 0.000000799 0.000000176 16 6 0.000000151 0.000001095 -0.000000127 17 6 0.000000242 0.000001363 0.000000221 18 6 0.000000135 0.000001133 0.000000887 19 6 0.000000141 0.000001399 0.000001088 20 6 0.000000260 0.000000914 0.000000906 21 6 0.000000052 0.000000213 0.000000050 22 6 -0.000000046 -0.000000200 -0.000000294 23 6 -0.000000208 -0.000000933 -0.000001038 24 6 -0.000000188 -0.000001094 -0.000000427 25 6 -0.000000269 -0.000001621 -0.000000147 26 6 -0.000000356 -0.000002073 -0.000000501 27 6 -0.000000372 -0.000002575 -0.000000379 28 6 -0.000000377 -0.000002732 0.000000196 29 6 -0.000000327 -0.000002290 0.000000630 30 6 -0.000000231 -0.000001682 0.000000411 31 6 -0.000000456 -0.000003226 0.000000529 32 1 0.000000355 0.000002821 -0.000000725 33 1 0.000000345 0.000001870 0.000000792 34 1 0.000000112 0.000001034 -0.000000586 35 1 0.000000300 0.000001096 0.000001060 36 1 0.000000023 0.000000036 0.000000437 37 1 -0.000000251 -0.000001019 -0.000001366 38 1 -0.000000328 -0.000001936 -0.000001062 39 1 -0.000000442 -0.000002876 -0.000000673 40 1 -0.000000303 -0.000002403 0.000001091 41 1 -0.000000183 -0.000001452 0.000000690 42 1 0.000000155 0.000000816 0.000000452 43 1 0.000000089 0.000000776 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000041 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= -7.28D-12 DEPred=-2.68D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.42547231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32075 0.67925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 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3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D3 -0.00909 0.00000 0.00000 0.00000 0.00000 -0.00909 D4 3.13154 0.00000 -0.00000 -0.00000 -0.00000 3.13154 D5 -0.89802 -0.00000 -0.00000 -0.00000 -0.00000 -0.89802 D6 1.64446 -0.00000 -0.00000 -0.00000 -0.00000 1.64446 D7 2.86402 0.00000 -0.00000 -0.00000 -0.00000 2.86402 D8 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 -0.00000 0.00000 -0.00000 3.13456 D10 0.00552 0.00000 0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D12 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D13 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00284 -0.00000 -0.00000 0.00000 0.00000 -0.00284 D17 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D18 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0.00000 3.06664 D55 -2.48407 -0.00000 0.00000 -0.00000 -0.00000 -2.48407 D56 0.52023 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 0.00000 0.00000 -0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00000 0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 0.00000 -0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00000 0.00000 0.00000 -0.11293 D76 3.01542 0.00000 0.00000 0.00000 0.00000 3.01542 D77 1.20661 0.00000 0.00000 0.00000 0.00000 1.20662 D78 -1.94822 0.00000 0.00000 0.00000 0.00000 -1.94822 D79 -2.73021 0.00000 0.00000 0.00000 0.00000 -2.73021 D80 0.39814 0.00000 0.00000 0.00000 0.00000 0.39815 D81 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D83 -3.13233 0.00000 0.00000 0.00000 0.00000 -3.13233 D84 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D85 -3.05896 0.00000 0.00001 0.00000 0.00001 -3.05895 D86 0.08395 0.00000 0.00001 0.00000 0.00001 0.08395 D87 0.08889 0.00000 0.00001 0.00000 0.00001 0.08890 D88 -3.05139 0.00000 0.00001 0.00000 0.00001 -3.05138 D89 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D90 0.01193 0.00000 0.00000 0.00000 0.00000 0.01193 D91 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13097 0.00000 0.00000 -0.00000 0.00000 -3.13097 D93 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 -0.00000 -0.00000 0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.563165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646281 5.301176 7.296614 2 9 0 -1.111838 7.921484 3.842673 3 9 0 3.888708 9.620251 3.883453 4 8 0 3.115044 5.624579 4.903690 5 1 0 3.257085 5.387645 3.965579 6 7 0 5.256373 7.457083 0.950238 7 7 0 4.349483 6.053178 2.457963 8 7 0 4.951253 7.088475 3.082109 9 7 0 2.054179 7.542686 8.479314 10 7 0 -0.390742 9.413251 15.446702 11 6 0 4.555713 6.320172 1.180935 12 6 0 5.483468 7.914685 2.169807 13 6 0 4.939468 7.173609 4.534507 14 6 0 3.539690 6.927050 5.063235 15 6 0 2.419475 8.005477 4.927338 16 6 0 1.063559 7.509408 4.595163 17 6 0 0.117165 8.360245 4.154957 18 6 0 0.345715 9.791564 4.256671 19 6 0 1.633365 10.180054 4.202793 20 6 0 2.658866 9.344526 4.365257 21 6 0 3.075372 7.577878 6.296566 22 6 0 2.296006 6.917896 7.364735 23 6 0 1.008594 5.522759 8.872114 24 6 0 1.323585 6.765069 9.351141 25 6 0 0.953257 7.318335 10.667591 26 6 0 0.296868 6.535682 11.627062 27 6 0 -0.052028 7.069603 12.857175 28 6 0 0.257851 8.404600 13.144287 29 6 0 0.916642 9.196146 12.197349 30 6 0 1.259867 8.651501 10.968965 31 6 0 -0.101451 8.963266 14.419639 32 1 0 4.187678 5.672919 0.398135 33 1 0 6.011231 8.818516 2.437677 34 1 0 0.834416 6.458610 4.722405 35 1 0 -0.485681 10.427552 4.555529 36 1 0 3.702621 8.371857 6.689589 37 1 0 0.444386 4.734149 9.347955 38 1 0 0.058407 5.498375 11.419144 39 1 0 -0.559505 6.460462 13.596509 40 1 0 1.154358 10.228868 12.426528 41 1 0 1.769554 9.255101 10.227627 42 1 0 5.325974 8.148571 4.820331 43 1 0 5.584688 6.391686 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138379 0.000000 3 F 5.944119 5.281376 0.000000 4 O 2.826294 4.926263 4.195812 0.000000 5 H 3.701076 5.052023 4.280262 0.977940 0.000000 6 N 7.612962 7.009705 3.892757 4.855219 4.167974 7 N 5.593331 5.935825 3.868895 2.772926 1.977163 8 N 5.646178 6.167126 2.860252 2.972005 2.558036 9 N 2.567007 5.627219 5.366909 4.194002 5.144414 10 N 9.353211 11.721725 12.331475 11.738810 12.701509 11 C 6.848699 6.462986 4.317292 4.051948 3.210963 12 C 6.916544 6.804160 2.896342 4.281137 3.816740 13 C 4.688317 6.136470 2.741173 2.421634 2.518682 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677572 3.695095 2.419884 2.480534 2.911978 16 C 3.537469 2.338462 3.597729 2.802920 3.116057 17 C 4.643932 1.341820 3.985708 4.126955 4.327969 18 C 5.576406 2.406877 3.566712 5.044956 5.287278 19 C 5.777140 3.573090 2.345619 4.841383 5.065562 20 C 5.095769 4.064032 1.349323 3.786293 4.021755 21 C 2.868060 4.865427 3.264340 2.399387 3.203692 22 C 1.743722 5.002550 4.686016 2.898316 3.849624 23 C 1.714043 5.961995 7.069034 4.493984 5.398894 24 C 2.543265 6.132846 6.680384 4.928474 5.885575 25 C 3.989073 7.155970 7.742107 6.384723 7.345214 26 C 4.700819 8.031289 9.076308 7.346833 8.293323 27 C 6.077123 9.116476 10.127334 8.681956 9.635336 28 C 6.764190 9.414323 10.021177 9.154207 10.116625 29 C 6.302409 8.691380 8.839339 8.413472 9.367197 30 C 4.985996 7.545989 7.619303 7.027909 7.980543 31 C 8.197740 10.676066 11.285575 10.585176 11.547822 32 H 7.361107 6.708633 5.274300 4.631728 3.697842 33 H 7.418473 7.315518 2.690382 4.966927 4.657326 34 H 2.936891 2.588790 4.475323 2.435106 2.754828 35 H 6.191812 2.679667 4.498744 6.012902 6.305315 36 H 3.745143 5.611309 3.076933 3.328997 4.065004 37 H 2.444191 6.548974 8.099267 5.260871 6.108052 38 H 4.422158 8.040139 9.404664 7.197923 8.111685 39 H 6.774815 9.878106 11.140661 9.474498 10.414995 40 H 7.130228 9.172907 8.990618 9.035311 9.972289 41 H 4.923369 7.130820 6.698708 6.582958 7.508876 42 H 5.270652 6.515582 2.260380 3.356441 3.554379 43 H 4.715434 6.956763 3.797976 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142408 0.000000 10 N 15.680050 14.229096 13.668382 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412549 12 C 1.322241 2.198673 1.340958 7.190847 14.595478 13 C 3.609401 2.432177 1.454939 4.901287 12.349216 14 C 4.488283 2.864762 2.437915 3.775625 11.377428 15 C 4.915898 3.692454 3.264302 3.600576 10.978896 16 C 5.555890 4.181570 4.192932 4.008624 11.112853 17 C 6.123512 5.110271 5.112418 4.808377 11.352106 18 C 6.363715 5.765504 5.467839 5.080061 11.220619 19 C 5.578519 5.239546 4.671421 5.041967 11.450349 20 C 4.687413 4.162803 3.462842 4.531858 11.493618 21 C 5.775343 4.322377 3.753822 2.410075 9.955276 22 C 7.085215 5.388963 5.041857 1.300434 8.874886 23 C 9.194638 7.251498 7.177757 2.308169 7.766548 24 C 9.301660 7.561663 7.250195 1.377874 6.863502 25 C 10.628406 8.974017 8.577666 2.459862 5.388405 26 C 11.808482 10.036378 9.746030 3.743062 4.831445 27 C 13.042408 11.337990 10.981124 4.881145 3.508998 28 C 13.212791 11.681959 11.180682 5.072639 2.595990 29 C 12.180111 10.794363 10.188619 4.225127 3.509229 30 C 10.852355 9.419882 8.847140 2.838797 4.832691 31 C 14.573937 13.090497 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153088 3.226285 2.128824 7.333989 14.511158 34 H 5.897449 4.200925 4.476120 4.096024 11.191133 35 H 7.402229 6.849361 6.548332 5.492670 10.938714 36 H 6.015905 4.868404 4.027414 2.570604 9.722508 37 H 10.054414 8.028798 8.069419 3.351693 7.732150 38 H 11.851303 9.951076 9.796658 4.099379 5.634644 39 H 13.955138 12.179132 11.887618 5.847070 3.488646 40 H 12.498582 11.270204 10.563931 4.858574 3.489129 41 H 10.072772 8.790678 8.116397 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132602 43 H 4.146392 2.796503 2.086430 5.127195 12.455662 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630259 4.123139 2.682664 1.560882 0.000000 16 C 5.026567 5.057884 3.890901 2.586398 1.481530 17 C 5.719040 5.739038 4.980640 3.820039 2.454193 18 C 6.263768 5.854415 5.294662 4.365485 2.817868 19 C 5.707051 4.907975 4.480967 3.867359 2.423163 20 C 4.783791 3.852638 3.153201 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671887 23 C 8.507183 8.406350 6.082098 4.783936 4.869880 24 C 8.797547 8.378412 6.036677 4.829440 4.723305 25 C 10.196601 9.648356 7.316115 6.184784 5.964266 26 C 11.282986 10.873920 8.500883 7.331636 7.179976 27 C 12.574875 12.065475 9.705289 8.582905 8.358618 28 C 12.881702 12.164962 9.877307 8.846300 8.505890 29 C 11.953051 11.092773 8.887796 7.932512 7.518594 30 C 10.587881 9.788099 7.558167 6.561172 6.185733 31 C 14.280700 13.503674 11.239642 10.244333 9.867938 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080371 2.872472 4.071820 4.445241 34 H 5.138991 5.499963 4.171089 2.766606 2.224232 35 H 7.326261 6.901949 6.326202 5.358627 3.800608 36 H 5.939902 4.879431 2.758617 2.181522 2.210481 37 H 9.280015 9.329199 7.023247 5.722634 5.843322 38 H 11.212584 10.991818 8.604033 7.386340 7.348724 39 H 13.428760 13.007759 10.623895 9.478284 9.296016 40 H 12.381860 11.370882 9.270688 8.414861 7.923499 41 H 9.910556 8.973201 6.840510 5.934993 5.484252 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901814 3.166325 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650372 22 C 3.088582 4.138888 4.660650 4.591148 3.875186 23 C 4.716154 5.576517 6.321742 6.624447 6.135231 24 C 4.820889 5.567797 6.005791 6.185755 5.770234 25 C 6.076435 6.648235 6.898251 7.102506 6.836224 26 C 7.140277 7.693743 8.057656 8.377794 8.136488 27 C 8.348580 8.799033 9.029725 9.349533 9.199830 28 C 8.633542 8.990541 8.995616 9.219251 9.149847 29 C 7.788446 8.125143 7.983410 8.086698 8.024899 30 C 6.478292 6.915295 6.869521 6.946730 6.785753 31 C 9.999563 10.284703 10.206466 10.434275 10.433374 32 H 5.545075 6.156664 6.827314 6.427613 5.617475 33 H 5.554095 6.156224 6.029398 4.912752 3.902641 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382177 3.706150 2.727275 37 H 5.538453 6.342150 7.176932 7.585792 7.140502 38 H 7.184796 7.807827 8.355539 8.744960 8.444677 39 H 9.206457 9.654531 9.957321 10.338566 10.192730 40 H 8.290595 8.543208 8.221417 8.237817 8.248011 41 H 5.938899 6.356766 6.161771 6.096942 5.930114 42 H 4.315948 5.255399 5.274478 4.259534 2.958186 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401420 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488308 5.517900 4.955745 3.765187 2.422327 30 C 5.126406 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726772 6.621504 5.705477 4.230374 32 H 6.297426 7.325428 9.051930 9.463198 10.891768 33 H 5.004946 6.456869 8.791495 8.601550 9.775743 34 H 2.958484 3.054357 4.257492 4.664590 6.008202 35 H 4.881900 5.286502 6.702444 6.299612 7.006787 36 H 1.085501 2.132696 4.487601 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298191 4.843565 2.718605 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654242 3.406311 40 H 6.949422 6.155293 5.899370 4.635142 3.406684 41 H 4.468946 3.733072 4.043124 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201728 7.348497 43 H 3.087605 4.117347 6.093126 6.141643 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915182 13.234557 13.615065 12.741045 11.366023 33 H 11.059389 12.181451 12.161588 11.015836 9.766588 34 H 6.925979 8.205704 8.662991 7.960882 6.633951 35 H 8.109600 8.965556 8.855052 7.866401 6.879931 36 H 6.272905 7.337055 7.316464 6.227082 4.935414 37 H 2.908885 4.244455 5.283857 5.315212 4.317213 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615388 9.730259 9.748829 8.657945 7.388631 43 H 8.523252 9.739165 9.983618 9.070143 7.753174 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059100 5.528199 6.130951 0.000000 35 H 9.979600 7.856891 7.020268 4.186049 0.000000 36 H 8.635647 6.863085 4.858801 3.969500 5.130494 37 H 6.626110 9.746425 9.768509 4.951929 7.499813 38 H 4.586283 11.770471 11.275026 6.809593 8.467705 39 H 2.674206 14.048240 13.162619 8.982914 9.873326 40 H 2.674191 13.215140 11.196225 8.583165 8.042501 41 H 4.599868 10.737703 8.880640 6.245184 6.215579 42 H 11.057458 5.194264 2.568160 4.799964 6.248136 43 H 11.346099 4.809642 3.514659 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626152 2.241171 0.000000 39 H 8.338147 4.694483 2.459338 0.000000 40 H 6.546343 6.338265 4.959182 4.301983 0.000000 41 H 4.127297 4.792588 4.296595 4.958214 2.482308 42 H 2.485811 7.482483 8.849584 10.700929 8.921000 43 H 3.241994 6.968890 8.559555 10.612384 9.504779 41 42 43 41 H 0.000000 42 H 6.565926 0.000000 43 H 7.118405 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964029277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000101 -0.000000178 -0.000001079 2 9 0.000000206 0.000001451 -0.000000076 3 9 0.000000254 0.000001282 0.000001011 4 8 0.000000057 0.000000862 -0.000000805 5 1 0.000000138 0.000001273 -0.000000902 6 7 0.000000381 0.000002543 0.000000176 7 7 0.000000247 0.000001850 -0.000000537 8 7 0.000000218 0.000001632 -0.000000038 9 7 -0.000000126 -0.000000704 0.000000030 10 7 -0.000000494 -0.000003691 0.000000679 11 6 0.000000360 0.000002470 -0.000000406 12 6 0.000000308 0.000002023 0.000000322 13 6 0.000000143 0.000000965 0.000000003 14 6 0.000000115 0.000000743 -0.000000233 15 6 0.000000148 0.000000879 0.000000252 16 6 0.000000137 0.000001048 -0.000000104 17 6 0.000000186 0.000001246 0.000000219 18 6 0.000000279 0.000001290 0.000000827 19 6 0.000000309 0.000001113 0.000001124 20 6 0.000000183 0.000001208 0.000000779 21 6 0.000000026 0.000000259 0.000000026 22 6 -0.000000061 -0.000000217 -0.000000269 23 6 -0.000000185 -0.000000779 -0.000000982 24 6 -0.000000178 -0.000001048 -0.000000418 25 6 -0.000000247 -0.000001631 -0.000000220 26 6 -0.000000351 -0.000002016 -0.000000615 27 6 -0.000000411 -0.000002502 -0.000000359 28 6 -0.000000386 -0.000002673 0.000000288 29 6 -0.000000297 -0.000002341 0.000000677 30 6 -0.000000223 -0.000001787 0.000000419 31 6 -0.000000423 -0.000003309 0.000000335 32 1 0.000000373 0.000002817 -0.000000709 33 1 0.000000313 0.000001859 0.000000794 34 1 0.000000105 0.000000995 -0.000000587 35 1 0.000000219 0.000001137 0.000001098 36 1 0.000000045 0.000000059 0.000000453 37 1 -0.000000246 -0.000001028 -0.000001378 38 1 -0.000000375 -0.000001933 -0.000001074 39 1 -0.000000482 -0.000002876 -0.000000689 40 1 -0.000000259 -0.000002423 0.000001103 41 1 -0.000000151 -0.000001463 0.000000717 42 1 0.000000152 0.000000835 0.000000456 43 1 0.000000095 0.000000760 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 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= -4.77D-11 DEPred=-5.56D-12 R= 8.58D+00 Trust test= 8.58D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.70460257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60553 0.39447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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3.06664 -0.00000 -0.00000 0.00000 0.00000 3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 -0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 -0.00000 -0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00000 0.00000 0.00000 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01193 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00000 -0.00000 -0.00000 -3.13097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 -0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.496833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646272 5.301181 7.296610 2 9 0 -1.111841 7.921480 3.842665 3 9 0 3.888703 9.620252 3.883448 4 8 0 3.115044 5.624581 4.903691 5 1 0 3.257089 5.387645 3.965581 6 7 0 5.256380 7.457079 0.950241 7 7 0 4.349493 6.053173 2.457968 8 7 0 4.951256 7.088475 3.082112 9 7 0 2.054176 7.542688 8.479314 10 7 0 -0.390728 9.413244 15.446710 11 6 0 4.555725 6.320165 1.180940 12 6 0 5.483468 7.914685 2.169810 13 6 0 4.939466 7.173613 4.534510 14 6 0 3.539687 6.927053 5.063235 15 6 0 2.419471 8.005478 4.927335 16 6 0 1.063557 7.509407 4.595158 17 6 0 0.117161 8.360243 4.154951 18 6 0 0.345710 9.791562 4.256664 19 6 0 1.633360 10.180054 4.202788 20 6 0 2.658861 9.344527 4.365253 21 6 0 3.075366 7.577882 6.296564 22 6 0 2.296000 6.917900 7.364733 23 6 0 1.008586 5.522763 8.872111 24 6 0 1.323581 6.765071 9.351140 25 6 0 0.953256 7.318336 10.667592 26 6 0 0.296864 6.535684 11.627061 27 6 0 -0.052029 7.069603 12.857175 28 6 0 0.257858 8.404597 13.144292 29 6 0 0.916652 9.196142 12.197354 30 6 0 1.259873 8.651500 10.968970 31 6 0 -0.101440 8.963261 14.419645 32 1 0 4.187696 5.672908 0.398141 33 1 0 6.011227 8.818520 2.437678 34 1 0 0.834414 6.458609 4.722400 35 1 0 -0.485687 10.427550 4.555522 36 1 0 3.702614 8.371862 6.689588 37 1 0 0.444378 4.734154 9.347951 38 1 0 0.058397 5.498378 11.419140 39 1 0 -0.559508 6.460463 13.596508 40 1 0 1.154373 10.228862 12.426536 41 1 0 1.769563 9.255099 10.227632 42 1 0 5.325969 8.148577 4.820332 43 1 0 5.584687 6.391693 4.943952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138374 0.000000 3 F 5.944119 5.281375 0.000000 4 O 2.826294 4.926263 4.195812 0.000000 5 H 3.701076 5.052027 4.280262 0.977940 0.000000 6 N 7.612961 7.009709 3.892758 4.855218 4.167972 7 N 5.593332 5.935834 3.868898 2.772926 1.977162 8 N 5.646179 6.167129 2.860254 2.972005 2.558034 9 N 2.567007 5.627224 5.366912 4.194002 5.144414 10 N 9.353211 11.721741 12.331481 11.738810 12.701510 11 C 6.848699 6.462994 4.317296 4.051947 3.210961 12 C 6.916543 6.804160 2.896341 4.281135 3.816738 13 C 4.688318 6.136470 2.741173 2.421634 2.518681 14 C 3.349097 4.910742 2.960917 1.379207 1.911670 15 C 3.677570 3.695095 2.419884 2.480534 2.911979 16 C 3.537465 2.338462 3.597728 2.802920 3.116060 17 C 4.643928 1.341820 3.985707 4.126955 4.327973 18 C 5.576402 2.406877 3.566712 5.044957 5.287281 19 C 5.777136 3.573090 2.345619 4.841382 5.065564 20 C 5.095767 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002551 4.686017 2.898316 3.849625 23 C 1.714043 5.961995 7.069035 4.493984 5.398895 24 C 2.543265 6.132850 6.680387 4.928474 5.885576 25 C 3.989073 7.155979 7.742111 6.384723 7.345214 26 C 4.700819 8.031295 9.076311 7.346832 8.293323 27 C 6.077123 9.116484 10.127338 8.681955 9.635336 28 C 6.764190 9.414336 10.021182 9.154206 10.116626 29 C 6.302409 8.691397 8.839344 8.413471 9.367198 30 C 4.985997 7.546003 7.619308 7.027909 7.980543 31 C 8.197740 10.676081 11.285581 10.585175 11.547822 32 H 7.361107 6.708645 5.274305 4.631728 3.697841 33 H 7.418472 7.315515 2.690377 4.966925 4.657324 34 H 2.936888 2.588790 4.475322 2.435106 2.754831 35 H 6.191806 2.679668 4.498744 6.012902 6.305318 36 H 3.745144 5.611309 3.076935 3.328997 4.065004 37 H 2.444191 6.548972 8.099267 5.260871 6.108053 38 H 4.422158 8.040140 9.404666 7.197923 8.111685 39 H 6.774815 9.878112 11.140664 9.474497 10.414995 40 H 7.130228 9.172926 8.990625 9.035311 9.972290 41 H 4.923369 7.130837 6.698714 6.582958 7.508877 42 H 5.270654 6.515581 2.260379 3.356441 3.554379 43 H 4.715436 6.956764 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142407 0.000000 10 N 15.680052 14.229097 13.668380 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811439 15.412551 12 C 1.322241 2.198673 1.340958 7.190846 14.595477 13 C 3.609401 2.432177 1.454939 4.901285 12.349211 14 C 4.488283 2.864763 2.437915 3.775625 11.377428 15 C 4.915900 3.692459 3.264303 3.600579 10.978901 16 C 5.555891 4.181576 4.192934 4.008628 11.112862 17 C 6.123515 5.110279 5.112421 4.808382 11.352118 18 C 6.363720 5.765513 5.467843 5.080065 11.220632 19 C 5.578524 5.239553 4.671424 5.041970 11.450359 20 C 4.687416 4.162809 3.462844 4.531861 11.493625 21 C 5.775343 4.322379 3.753822 2.410075 9.955276 22 C 7.085215 5.388964 5.041857 1.300434 8.874886 23 C 9.194637 7.251498 7.177756 2.308169 7.766548 24 C 9.301660 7.561664 7.250194 1.377874 6.863502 25 C 10.628407 8.974018 8.577665 2.459862 5.388404 26 C 11.808482 10.036378 9.746029 3.743062 4.831445 27 C 13.042409 11.337991 10.981123 4.881145 3.508998 28 C 13.212792 11.681960 11.180680 5.072639 2.595990 29 C 12.180113 10.794365 10.188618 4.225127 3.509229 30 C 10.852356 9.419883 8.847139 2.838797 4.832690 31 C 14.573938 13.090498 12.553255 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168226 33 H 2.153088 3.226285 2.128824 7.333987 14.511156 34 H 5.897449 4.200929 4.476121 4.096029 11.191143 35 H 7.402235 6.849370 6.548335 5.492674 10.938729 36 H 6.015905 4.868406 4.027414 2.570603 9.722506 37 H 10.054413 8.028799 8.069419 3.351693 7.732150 38 H 11.851303 9.951076 9.796658 4.099379 5.634644 39 H 13.955138 12.179132 11.887617 5.847070 3.488646 40 H 12.498584 11.270206 10.563930 4.858574 3.489129 41 H 10.072774 8.790680 8.116396 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945693 12.132597 43 H 4.146392 2.796502 2.086430 5.127191 12.455653 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630263 4.123138 2.682664 1.560882 0.000000 16 C 5.026572 5.057883 3.890901 2.586398 1.481530 17 C 5.719048 5.739038 4.980641 3.820039 2.454194 18 C 6.263777 5.854416 5.294663 4.365485 2.817868 19 C 5.707059 4.907976 4.480967 3.867359 2.423163 20 C 4.783796 3.852638 3.153201 2.665935 1.471834 21 C 5.472013 4.789833 2.596755 1.469787 1.577284 22 C 6.610820 6.175821 3.881168 2.616053 2.671887 23 C 8.507183 8.406349 6.082097 4.783936 4.869880 24 C 8.797549 8.378411 6.036675 4.829440 4.723307 25 C 10.196602 9.648355 7.316113 6.184783 5.964268 26 C 11.282987 10.873919 8.500881 7.331636 7.179978 27 C 12.574877 12.065474 9.705287 8.582904 8.358621 28 C 12.881704 12.164961 9.877303 8.846299 8.505895 29 C 11.953054 11.092772 8.887792 7.932512 7.518599 30 C 10.587884 9.788098 7.558163 6.561171 6.185738 31 C 14.280702 13.503673 11.239638 10.244333 9.867942 32 H 1.080353 3.137420 4.463947 4.874003 5.392690 33 H 3.152722 1.080371 2.872472 4.071818 4.445238 34 H 5.138994 5.499962 4.171089 2.766607 2.224232 35 H 7.326271 6.901951 6.326202 5.358627 3.800608 36 H 5.939904 4.879431 2.758616 2.181522 2.210481 37 H 9.280015 9.329198 7.023247 5.722634 5.843321 38 H 11.212584 10.991817 8.604032 7.386340 7.348724 39 H 13.428761 13.007758 10.623893 9.478284 9.296018 40 H 12.381864 11.370881 9.270683 8.414860 7.923505 41 H 9.910559 8.973200 6.840505 5.934993 5.484258 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063569 3.637936 2.650372 22 C 3.088583 4.138889 4.660650 4.591148 3.875186 23 C 4.716153 5.576516 6.321740 6.624446 6.135231 24 C 4.820893 5.567800 6.005794 6.185757 5.770237 25 C 6.076440 6.648242 6.898257 7.102511 6.836228 26 C 7.140281 7.693747 8.057659 8.377797 8.136491 27 C 8.348586 8.799039 9.029731 9.349538 9.199834 28 C 8.633550 8.990551 8.995627 9.219259 9.149853 29 C 7.788456 8.125157 7.983424 8.086708 8.024907 30 C 6.478301 6.915307 6.869533 6.946739 6.785759 31 C 9.999572 10.284715 10.206478 10.434284 10.433380 32 H 5.545082 6.156675 6.827326 6.427623 5.617482 33 H 5.554092 6.156220 6.029395 4.912749 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706150 2.727275 37 H 5.538452 6.342149 7.176930 7.585790 7.140501 38 H 7.184797 7.807827 8.355539 8.744960 8.444678 39 H 9.206461 9.654536 9.957325 10.338569 10.192733 40 H 8.290607 8.543224 8.221434 8.237831 8.248019 41 H 5.938910 6.356781 6.161786 6.096954 5.930122 42 H 4.315947 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401419 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488308 5.517900 4.955745 3.765187 2.422327 30 C 5.126406 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726772 6.621504 5.705477 4.230374 32 H 6.297428 7.325430 9.051931 9.463201 10.891770 33 H 5.004944 6.456868 8.791494 8.601548 9.775741 34 H 2.958485 3.054359 4.257493 4.664594 6.008208 35 H 4.881898 5.286501 6.702442 6.299614 7.006794 36 H 1.085501 2.132695 4.487601 3.914771 4.949081 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298192 4.843565 2.718604 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654242 3.406311 40 H 6.949422 6.155293 5.899370 4.635142 3.406684 41 H 4.468946 3.733072 4.043125 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201727 7.348494 43 H 3.087604 4.117346 6.093125 6.141640 7.420841 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915184 13.234559 13.615069 12.741050 11.366027 33 H 11.059387 12.181449 12.161586 11.015833 9.766586 34 H 6.925983 8.205710 8.662999 7.960892 6.633960 35 H 8.109603 8.965562 8.855064 7.866417 6.879945 36 H 6.272904 7.337054 7.316462 6.227080 4.935412 37 H 2.908885 4.244455 5.283857 5.315212 4.317213 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615386 9.730257 9.748826 8.657940 7.388627 43 H 8.523248 9.739160 9.983610 9.070134 7.753166 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059109 5.528204 6.130948 0.000000 35 H 9.979614 7.856904 7.020265 4.186049 0.000000 36 H 8.635645 6.863087 4.858800 3.969501 5.130492 37 H 6.626110 9.746425 9.768507 4.951929 7.499810 38 H 4.586283 11.770471 11.275025 6.809594 8.467703 39 H 2.674206 14.048242 13.162617 8.982919 9.873331 40 H 2.674191 13.215146 11.196222 8.583176 8.042520 41 H 4.599868 10.737708 8.880637 6.245194 6.215595 42 H 11.057454 5.194264 2.568160 4.799963 6.248135 43 H 11.346090 4.809640 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626152 2.241170 0.000000 39 H 8.338146 4.694482 2.459338 0.000000 40 H 6.546340 6.338265 4.959182 4.301983 0.000000 41 H 4.127294 4.792588 4.296595 4.958214 2.482308 42 H 2.485810 7.482483 8.849584 10.700927 8.920995 43 H 3.241992 6.968890 8.559553 10.612379 9.504768 41 42 43 41 H 0.000000 42 H 6.565921 0.000000 43 H 7.118395 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961285931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000000176 -0.000001046 2 9 0.000000206 0.000001463 -0.000000057 3 9 0.000000297 0.000001294 0.000001008 4 8 0.000000065 0.000000828 -0.000000796 5 1 0.000000112 0.000001274 -0.000000912 6 7 0.000000350 0.000002530 0.000000161 7 7 0.000000187 0.000001902 -0.000000555 8 7 0.000000261 0.000001591 0.000000001 9 7 -0.000000143 -0.000000674 -0.000000023 10 7 -0.000000540 -0.000003663 0.000000678 11 6 0.000000314 0.000002521 -0.000000443 12 6 0.000000387 0.000001981 0.000000315 13 6 0.000000165 0.000000968 0.000000023 14 6 0.000000094 0.000000827 -0.000000192 15 6 0.000000128 0.000000832 0.000000152 16 6 0.000000169 0.000001040 -0.000000102 17 6 0.000000194 0.000001316 0.000000204 18 6 0.000000251 0.000001201 0.000000867 19 6 0.000000262 0.000001247 0.000001124 20 6 0.000000165 0.000001101 0.000000810 21 6 0.000000084 0.000000229 0.000000062 22 6 -0.000000061 -0.000000206 -0.000000279 23 6 -0.000000179 -0.000000856 -0.000000983 24 6 -0.000000172 -0.000001034 -0.000000441 25 6 -0.000000243 -0.000001642 -0.000000216 26 6 -0.000000345 -0.000002059 -0.000000538 27 6 -0.000000375 -0.000002460 -0.000000345 28 6 -0.000000415 -0.000002636 0.000000334 29 6 -0.000000376 -0.000002366 0.000000711 30 6 -0.000000226 -0.000001715 0.000000437 31 6 -0.000000358 -0.000003379 0.000000221 32 1 0.000000340 0.000002835 -0.000000706 33 1 0.000000346 0.000001848 0.000000801 34 1 0.000000108 0.000001019 -0.000000582 35 1 0.000000239 0.000001120 0.000001078 36 1 0.000000039 0.000000046 0.000000443 37 1 -0.000000245 -0.000001027 -0.000001370 38 1 -0.000000342 -0.000001941 -0.000001062 39 1 -0.000000456 -0.000002885 -0.000000694 40 1 -0.000000290 -0.000002420 0.000001074 41 1 -0.000000169 -0.000001458 0.000000700 42 1 0.000000156 0.000000820 0.000000447 43 1 0.000000086 0.000000762 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 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= 3.64D-11 DEPred=-4.50D-12 R=-8.09D+00 Trust test=-8.09D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.52387906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63509 0.36491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00000 -0.00000 -2.48408 D56 0.52024 0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 -0.00000 -0.00000 -0.00000 1.22963 D58 -2.04924 0.00000 -0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00000 0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13097 0.00000 0.00000 0.00000 0.00000 -3.13097 D93 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000021 0.000004 NO Predicted change in Energy=-1.682711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646303 5.301166 7.296622 2 9 0 -1.111835 7.921488 3.842693 3 9 0 3.888715 9.620248 3.883459 4 8 0 3.115047 5.624575 4.903690 5 1 0 3.257079 5.387645 3.965576 6 7 0 5.256359 7.457092 0.950231 7 7 0 4.349464 6.053187 2.457954 8 7 0 4.951248 7.088475 3.082102 9 7 0 2.054186 7.542682 8.479315 10 7 0 -0.390770 9.413263 15.446686 11 6 0 4.555689 6.320186 1.180927 12 6 0 5.483465 7.914684 2.169802 13 6 0 4.939472 7.173602 4.534501 14 6 0 3.539696 6.927046 5.063235 15 6 0 2.419482 8.005474 4.927345 16 6 0 1.063564 7.509408 4.595175 17 6 0 0.117170 8.360247 4.154972 18 6 0 0.345723 9.791565 4.256686 19 6 0 1.633374 10.180054 4.202805 20 6 0 2.658873 9.344524 4.365265 21 6 0 3.075384 7.577872 6.296569 22 6 0 2.296019 6.917890 7.364739 23 6 0 1.008611 5.522751 8.872120 24 6 0 1.323594 6.765064 9.351143 25 6 0 0.953259 7.318334 10.667590 26 6 0 0.296870 6.535681 11.627061 27 6 0 -0.052033 7.069606 12.857170 28 6 0 0.257838 8.404605 13.144279 29 6 0 0.916628 9.196151 12.197339 30 6 0 1.259861 8.651503 10.968960 31 6 0 -0.101473 8.963275 14.419626 32 1 0 4.187643 5.672941 0.398126 33 1 0 6.011239 8.818509 2.437673 34 1 0 0.834419 6.458610 4.722418 35 1 0 -0.485671 10.427555 4.555546 36 1 0 3.702636 8.371849 6.689591 37 1 0 0.444407 4.734140 9.347963 38 1 0 0.058415 5.498372 11.419147 39 1 0 -0.559510 6.460466 13.596505 40 1 0 1.154338 10.228875 12.426515 41 1 0 1.769548 9.255102 10.227621 42 1 0 5.325982 8.148562 4.820326 43 1 0 5.584692 6.391675 4.943932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944120 5.281377 0.000000 4 O 2.826292 4.926262 4.195812 0.000000 5 H 3.701074 5.052017 4.280261 0.977940 0.000000 6 N 7.612963 7.009700 3.892753 4.855221 4.167977 7 N 5.593329 5.935810 3.868886 2.772926 1.977163 8 N 5.646177 6.167122 2.860249 2.972006 2.558037 9 N 2.567008 5.627206 5.366905 4.194003 5.144413 10 N 9.353211 11.721689 12.331466 11.738811 12.701508 11 C 6.848698 6.462971 4.317284 4.051949 3.210964 12 C 6.916544 6.804160 2.896342 4.281139 3.816743 13 C 4.688314 6.136469 2.741172 2.421634 2.518682 14 C 3.349095 4.910741 2.960916 1.379207 1.911670 15 C 3.677576 3.695094 2.419884 2.480535 2.911975 16 C 3.537476 2.338462 3.597730 2.802920 3.116052 17 C 4.643941 1.341820 3.985709 4.126954 4.327964 18 C 5.576415 2.406877 3.566712 5.044956 5.287273 19 C 5.777147 3.573090 2.345619 4.841383 5.065559 20 C 5.095772 4.064032 1.349323 3.786293 4.021752 21 C 2.868060 4.865427 3.264339 2.399387 3.203691 22 C 1.743723 5.002548 4.686014 2.898316 3.849623 23 C 1.714043 5.961994 7.069032 4.493983 5.398893 24 C 2.543265 6.132834 6.680380 4.928474 5.885574 25 C 3.989073 7.155951 7.742102 6.384724 7.345212 26 C 4.700819 8.031271 9.076303 7.346834 8.293322 27 C 6.077123 9.116452 10.127328 8.681957 9.635335 28 C 6.764190 9.414293 10.021169 9.154208 10.116624 29 C 6.302409 8.691349 8.839330 8.413472 9.367196 30 C 4.985996 7.545962 7.619295 7.027909 7.980541 31 C 8.197740 10.676032 11.285567 10.585176 11.547820 32 H 7.361106 6.708612 5.274290 4.631729 3.697843 33 H 7.418475 7.315526 2.690389 4.966930 4.657329 34 H 2.936896 2.588790 4.475324 2.435105 2.754825 35 H 6.191823 2.679666 4.498744 6.012902 6.305310 36 H 3.745142 5.611309 3.076931 3.328997 4.065003 37 H 2.444191 6.548975 8.099266 5.260870 6.108051 38 H 4.422159 8.040126 9.404661 7.197924 8.111685 39 H 6.774815 9.878082 11.140655 9.474499 10.414994 40 H 7.130228 9.172871 8.990609 9.035312 9.972287 41 H 4.923368 7.130792 6.698700 6.582958 7.508874 42 H 5.270649 6.515583 2.260380 3.356441 3.554380 43 H 4.715429 6.956761 3.797976 2.586350 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613901 6.142409 0.000000 10 N 15.680047 14.229093 13.668384 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412543 12 C 1.322241 2.198673 1.340958 7.190849 14.595480 13 C 3.609401 2.432177 1.454939 4.901291 12.349224 14 C 4.488283 2.864759 2.437915 3.775626 11.377429 15 C 4.915895 3.692444 3.264299 3.600571 10.978886 16 C 5.555887 4.181558 4.192930 4.008614 11.112832 17 C 6.123506 5.110256 5.112413 4.808366 11.352077 18 C 6.363706 5.765488 5.467834 5.080051 11.220590 19 C 5.578511 5.239531 4.671416 5.041960 11.450327 20 C 4.687408 4.162792 3.462838 4.531852 11.493604 21 C 5.775342 4.322373 3.753821 2.410075 9.955276 22 C 7.085214 5.388960 5.041857 1.300434 8.874885 23 C 9.194638 7.251496 7.177756 2.308169 7.766548 24 C 9.301659 7.561660 7.250196 1.377874 6.863501 25 C 10.628405 8.974014 8.577667 2.459861 5.388404 26 C 11.808481 10.036376 9.746032 3.743062 4.831445 27 C 13.042407 11.337989 10.981127 4.881145 3.508997 28 C 13.212789 11.681956 11.180684 5.072638 2.595990 29 C 12.180108 10.794360 10.188621 4.225127 3.509228 30 C 10.852352 9.419878 8.847142 2.838796 4.832690 31 C 14.573933 13.090494 12.553258 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564648 16.168211 33 H 2.153087 3.226285 2.128824 7.333993 14.511164 34 H 5.897449 4.200917 4.476120 4.096013 11.191112 35 H 7.402220 6.849345 6.548327 5.492661 10.938680 36 H 6.015903 4.868401 4.027413 2.570607 9.722511 37 H 10.054414 8.028796 8.069419 3.351693 7.732150 38 H 11.851304 9.951075 9.796660 4.099380 5.634643 39 H 13.955137 12.179131 11.887621 5.847070 3.488646 40 H 12.498578 11.270200 10.563933 4.858574 3.489128 41 H 10.072768 8.790674 8.116399 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132611 43 H 4.146392 2.796507 2.086430 5.127204 12.455680 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622931 1.516484 0.000000 15 C 4.630251 4.123139 2.682664 1.560882 0.000000 16 C 5.026557 5.057886 3.890900 2.586398 1.481530 17 C 5.719025 5.739038 4.980639 3.820038 2.454193 18 C 6.263751 5.854414 5.294662 4.365485 2.817868 19 C 5.707035 4.907974 4.480967 3.867359 2.423164 20 C 4.783779 3.852638 3.153200 2.665935 1.471834 21 C 5.472008 4.789834 2.596756 1.469787 1.577285 22 C 6.610816 6.175823 3.881170 2.616053 2.671886 23 C 8.507181 8.406351 6.082098 4.783935 4.869879 24 C 8.797544 8.378413 6.036680 4.829440 4.723301 25 C 10.196597 9.648358 7.316121 6.184784 5.964259 26 C 11.282983 10.873922 8.500889 7.331637 7.179970 27 C 12.574872 12.065478 9.705296 8.582905 8.358611 28 C 12.881697 12.164964 9.877314 8.846301 8.505881 29 C 11.953045 11.092775 8.887804 7.932513 7.518584 30 C 10.587876 9.788101 7.558174 6.561172 6.185724 31 C 14.280694 13.503676 11.239650 10.244334 9.867927 32 H 1.080353 3.137420 4.463948 4.873999 5.392673 33 H 3.152722 1.080370 2.872472 4.071823 4.445246 34 H 5.138985 5.499966 4.171089 2.766606 2.224231 35 H 7.326244 6.901948 6.326202 5.358628 3.800608 36 H 5.939899 4.879431 2.758618 2.181522 2.210482 37 H 9.280014 9.329199 7.023247 5.722633 5.843322 38 H 11.212582 10.991820 8.604037 7.386341 7.348720 39 H 13.428758 13.007761 10.623902 9.478285 9.296009 40 H 12.381853 11.370883 9.270697 8.414861 7.923487 41 H 9.910549 8.973202 6.840517 5.934993 5.484242 42 H 4.145062 2.665480 1.087030 2.177597 2.911988 43 H 3.901816 3.166323 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734914 4.063571 3.637938 2.650372 22 C 3.088579 4.138887 4.660650 4.591148 3.875185 23 C 4.716152 5.576517 6.321743 6.624448 6.135231 24 C 4.820881 5.567788 6.005783 6.185750 5.770230 25 C 6.076422 6.648219 6.898236 7.102496 6.836217 26 C 7.140265 7.693728 8.057643 8.377785 8.136482 27 C 8.348566 8.799014 9.029707 9.349520 9.199822 28 C 8.633525 8.990516 8.995593 9.219234 9.149835 29 C 7.788427 8.125117 7.983384 8.086678 8.024887 30 C 6.478275 6.915273 6.869499 6.946714 6.785742 31 C 9.999543 10.284676 10.206439 10.434255 10.433361 32 H 5.545061 6.156644 6.827291 6.427592 5.617460 33 H 5.554102 6.156231 6.029405 4.912759 3.902648 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382179 3.706152 2.727275 37 H 5.538453 6.342152 7.176935 7.585794 7.140502 38 H 7.184788 7.807817 8.355531 8.744955 8.444673 39 H 9.206443 9.654513 9.957304 10.338553 10.192721 40 H 8.290574 8.543178 8.221387 8.237795 8.247996 41 H 5.938881 6.356743 6.161747 6.096924 5.930101 42 H 4.315949 5.255401 5.274480 4.259537 2.958188 43 H 4.670284 5.864429 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401420 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306154 5.207695 4.267530 2.792415 29 C 6.488308 5.517899 4.955745 3.765187 2.422327 30 C 5.126406 4.131519 3.774778 2.485969 1.400774 31 C 8.831523 7.726771 6.621503 5.705477 4.230373 32 H 6.297421 7.325424 9.051927 9.463193 10.891761 33 H 5.004949 6.456872 8.791497 8.601553 9.775747 34 H 2.958483 3.054353 4.257488 4.664579 6.008188 35 H 4.881902 5.286503 6.702447 6.299605 7.006771 36 H 1.085501 2.132696 4.487601 3.914774 4.949085 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298192 4.843565 2.718605 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654242 3.406311 40 H 6.949422 6.155293 5.899369 4.635142 3.406684 41 H 4.468946 3.733072 4.043124 2.677196 2.147317 42 H 2.751395 4.143581 6.477006 6.201731 7.348502 43 H 3.087607 4.117350 6.093127 6.141651 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915177 13.234550 13.615057 12.741035 11.366014 33 H 11.059393 12.181456 12.161593 11.015841 9.766593 34 H 6.925966 8.205688 8.662972 7.960862 6.633933 35 H 8.109585 8.965535 8.855024 7.866371 6.879906 36 H 6.272907 7.337058 7.316468 6.227086 4.935418 37 H 2.908885 4.244455 5.283857 5.315212 4.317213 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615393 9.730265 9.748837 8.657954 7.388639 43 H 8.523263 9.739178 9.983633 9.070160 7.753189 31 32 33 34 35 31 C 0.000000 32 H 15.027484 0.000000 33 H 13.451892 4.168915 0.000000 34 H 10.059079 5.528191 6.130958 0.000000 35 H 9.979568 7.856867 7.020275 4.186048 0.000000 36 H 8.635651 6.863080 4.858803 3.969499 5.130496 37 H 6.626110 9.746422 9.768511 4.951926 7.499818 38 H 4.586282 11.770468 11.275030 6.809583 8.467696 39 H 2.674206 14.048234 13.162624 8.982899 9.873307 40 H 2.674190 13.215128 11.196231 8.583143 8.042465 41 H 4.599868 10.737692 8.880645 6.245165 6.215552 42 H 11.057467 5.194264 2.568160 4.799965 6.248139 43 H 11.346116 4.809645 3.514656 4.755906 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626154 2.241171 0.000000 39 H 8.338150 4.694483 2.459338 0.000000 40 H 6.546347 6.338265 4.959182 4.301983 0.000000 41 H 4.127302 4.792588 4.296595 4.958214 2.482308 42 H 2.485812 7.482482 8.849587 10.700935 8.921010 43 H 3.241997 6.968890 8.559563 10.612397 9.504797 41 42 43 41 H 0.000000 42 H 6.565934 0.000000 43 H 7.118420 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277758 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970779689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000023 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1782 1273. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000150 -0.000001047 2 9 0.000000137 0.000001433 -0.000000078 3 9 0.000000137 0.000001257 0.000001061 4 8 0.000000064 0.000000932 -0.000000846 5 1 0.000000132 0.000001269 -0.000000901 6 7 0.000000418 0.000002564 0.000000119 7 7 0.000000245 0.000001881 -0.000000543 8 7 0.000000277 0.000001640 -0.000000093 9 7 -0.000000106 -0.000000754 0.000000005 10 7 -0.000000478 -0.000003718 0.000000630 11 6 0.000000319 0.000002411 -0.000000341 12 6 0.000000265 0.000001998 0.000000407 13 6 0.000000078 0.000000992 -0.000000002 14 6 0.000000183 0.000000642 -0.000000253 15 6 0.000000126 0.000000956 0.000000322 16 6 0.000000116 0.000001057 -0.000000115 17 6 0.000000293 0.000001193 0.000000217 18 6 0.000000265 0.000001320 0.000000842 19 6 0.000000350 0.000001097 0.000001122 20 6 0.000000290 0.000001213 0.000000703 21 6 -0.000000050 0.000000297 0.000000019 22 6 -0.000000006 -0.000000220 -0.000000315 23 6 -0.000000191 -0.000000728 -0.000000969 24 6 -0.000000217 -0.000001067 -0.000000350 25 6 -0.000000249 -0.000001611 -0.000000206 26 6 -0.000000288 -0.000001987 -0.000000702 27 6 -0.000000422 -0.000002606 -0.000000368 28 6 -0.000000367 -0.000002742 0.000000185 29 6 -0.000000243 -0.000002249 0.000000583 30 6 -0.000000259 -0.000001887 0.000000372 31 6 -0.000000503 -0.000003175 0.000000624 32 1 0.000000389 0.000002814 -0.000000731 33 1 0.000000318 0.000001861 0.000000790 34 1 0.000000106 0.000001001 -0.000000600 35 1 0.000000209 0.000001155 0.000001110 36 1 0.000000042 0.000000058 0.000000458 37 1 -0.000000249 -0.000001042 -0.000001380 38 1 -0.000000368 -0.000001936 -0.000001061 39 1 -0.000000484 -0.000002881 -0.000000662 40 1 -0.000000269 -0.000002408 0.000001119 41 1 -0.000000157 -0.000001451 0.000000723 42 1 0.000000138 0.000000825 0.000000462 43 1 0.000000122 0.000000746 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000035 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= -1.41D-11 DEPred=-1.68D-11 R= 8.38D-01 Trust test= 8.38D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.13480358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68048 0.31952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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0.00000 3.06664 D55 -2.48408 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52023 D57 1.22963 -0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 -0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 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0.01193 D91 0.00490 -0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13097 0.00000 -0.00000 0.00000 0.00000 -3.13097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000010 0.000004 NO Predicted change in Energy=-5.300464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646287 5.301173 7.296616 2 9 0 -1.111839 7.921485 3.842682 3 9 0 3.888708 9.620250 3.883451 4 8 0 3.115045 5.624578 4.903690 5 1 0 3.257084 5.387646 3.965577 6 7 0 5.256371 7.457084 0.950236 7 7 0 4.349478 6.053180 2.457961 8 7 0 4.951252 7.088475 3.082107 9 7 0 2.054181 7.542685 8.479314 10 7 0 -0.390751 9.413254 15.446697 11 6 0 4.555707 6.320175 1.180933 12 6 0 5.483468 7.914684 2.169805 13 6 0 4.939469 7.173607 4.534505 14 6 0 3.539691 6.927049 5.063235 15 6 0 2.419476 8.005476 4.927340 16 6 0 1.063560 7.509408 4.595167 17 6 0 0.117165 8.360246 4.154963 18 6 0 0.345717 9.791565 4.256677 19 6 0 1.633367 10.180054 4.202797 20 6 0 2.658867 9.344525 4.365259 21 6 0 3.075375 7.577877 6.296567 22 6 0 2.296010 6.917895 7.364736 23 6 0 1.008599 5.522757 8.872116 24 6 0 1.323588 6.765068 9.351141 25 6 0 0.953258 7.318335 10.667591 26 6 0 0.296868 6.535682 11.627061 27 6 0 -0.052030 7.069604 12.857173 28 6 0 0.257847 8.404601 13.144285 29 6 0 0.916639 9.196147 12.197346 30 6 0 1.259866 8.651501 10.968964 31 6 0 -0.101458 8.963268 14.419635 32 1 0 4.187670 5.672924 0.398133 33 1 0 6.011235 8.818514 2.437675 34 1 0 0.834416 6.458610 4.722409 35 1 0 -0.485678 10.427553 4.555538 36 1 0 3.702626 8.371855 6.689589 37 1 0 0.444393 4.734147 9.347957 38 1 0 0.058408 5.498375 11.419144 39 1 0 -0.559508 6.460464 13.596507 40 1 0 1.154353 10.228869 12.426524 41 1 0 1.769554 9.255101 10.227626 42 1 0 5.325975 8.148569 4.820329 43 1 0 5.584689 6.391684 4.943942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138381 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826294 4.926263 4.195811 0.000000 5 H 3.701076 5.052022 4.280261 0.977940 0.000000 6 N 7.612962 7.009708 3.892754 4.855219 4.167974 7 N 5.593330 5.935823 3.868891 2.772926 1.977162 8 N 5.646178 6.167127 2.860251 2.972005 2.558036 9 N 2.567007 5.627214 5.366910 4.194003 5.144414 10 N 9.353211 11.721712 12.331475 11.738811 12.701509 11 C 6.848698 6.462985 4.317289 4.051948 3.210962 12 C 6.916544 6.804163 2.896342 4.281137 3.816740 13 C 4.688316 6.136470 2.741173 2.421634 2.518682 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677573 3.695095 2.419884 2.480534 2.911977 16 C 3.537471 2.338462 3.597729 2.802920 3.116056 17 C 4.643934 1.341820 3.985708 4.126955 4.327968 18 C 5.576408 2.406877 3.566712 5.044956 5.287277 19 C 5.777141 3.573090 2.345619 4.841382 5.065561 20 C 5.095770 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865427 3.264341 2.399387 3.203692 22 C 1.743722 5.002549 4.686017 2.898316 3.849624 23 C 1.714043 5.961993 7.069035 4.493983 5.398894 24 C 2.543265 6.132841 6.680385 4.928474 5.885575 25 C 3.989073 7.155963 7.742108 6.384723 7.345213 26 C 4.700819 8.031281 9.076308 7.346833 8.293323 27 C 6.077123 9.116466 10.127334 8.681956 9.635336 28 C 6.764190 9.414312 10.021177 9.154207 10.116625 29 C 6.302409 8.691369 8.839339 8.413472 9.367197 30 C 4.985996 7.545980 7.619303 7.027909 7.980543 31 C 8.197740 10.676054 11.285575 10.585176 11.547822 32 H 7.361107 6.708631 5.274296 4.631728 3.697842 33 H 7.418474 7.315523 2.690384 4.966927 4.657326 34 H 2.936892 2.588790 4.475323 2.435106 2.754828 35 H 6.191814 2.679667 4.498744 6.012902 6.305314 36 H 3.745143 5.611309 3.076935 3.328997 4.065004 37 H 2.444191 6.548972 8.099267 5.260871 6.108052 38 H 4.422158 8.040132 9.404665 7.197923 8.111685 39 H 6.774815 9.878095 11.140661 9.474498 10.414995 40 H 7.130228 9.172895 8.990618 9.035312 9.972289 41 H 4.923369 7.130811 6.698709 6.582958 7.508875 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715432 6.956763 3.797977 2.586352 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613903 6.142408 0.000000 10 N 15.680050 14.229095 13.668383 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595479 13 C 3.609401 2.432177 1.454939 4.901288 12.349218 14 C 4.488283 2.864761 2.437915 3.775626 11.377429 15 C 4.915899 3.692452 3.264302 3.600575 10.978893 16 C 5.555891 4.181568 4.192933 4.008620 11.112846 17 C 6.123513 5.110269 5.112418 4.808373 11.352095 18 C 6.363716 5.765502 5.467840 5.080057 11.220609 19 C 5.578519 5.239542 4.671421 5.041964 11.450342 20 C 4.687413 4.162800 3.462842 4.531857 11.493614 21 C 5.775343 4.322376 3.753822 2.410076 9.955276 22 C 7.085215 5.388962 5.041857 1.300434 8.874886 23 C 9.194638 7.251497 7.177756 2.308169 7.766548 24 C 9.301660 7.561662 7.250195 1.377874 6.863501 25 C 10.628406 8.974016 8.577666 2.459861 5.388404 26 C 11.808482 10.036377 9.746031 3.743062 4.831445 27 C 13.042408 11.337990 10.981125 4.881145 3.508997 28 C 13.212791 11.681958 11.180682 5.072639 2.595990 29 C 12.180111 10.794362 10.188620 4.225127 3.509229 30 C 10.852355 9.419881 8.847141 2.838797 4.832690 31 C 14.573936 13.090496 12.553257 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168219 33 H 2.153088 3.226285 2.128824 7.333991 14.511161 34 H 5.897451 4.200924 4.476121 4.096020 11.191126 35 H 7.402230 6.849358 6.548332 5.492666 10.938701 36 H 6.015905 4.868404 4.027414 2.570605 9.722509 37 H 10.054414 8.028798 8.069419 3.351693 7.732150 38 H 11.851304 9.951075 9.796659 4.099379 5.634644 39 H 13.955138 12.179131 11.887619 5.847070 3.488646 40 H 12.498582 11.270203 10.563932 4.858574 3.489128 41 H 10.072772 8.790677 8.116398 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945696 12.132604 43 H 4.146392 2.796505 2.086430 5.127197 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622930 1.516484 0.000000 15 C 4.630258 4.123140 2.682664 1.560882 0.000000 16 C 5.026566 5.057886 3.890901 2.586398 1.481530 17 C 5.719039 5.739040 4.980640 3.820039 2.454193 18 C 6.263766 5.854417 5.294662 4.365485 2.817868 19 C 5.707048 4.907976 4.480967 3.867359 2.423163 20 C 4.783788 3.852639 3.153200 2.665935 1.471834 21 C 5.472011 4.789834 2.596756 1.469787 1.577284 22 C 6.610819 6.175822 3.881169 2.616053 2.671886 23 C 8.507182 8.406351 6.082097 4.783936 4.869879 24 C 8.797547 8.378413 6.036678 4.829440 4.723304 25 C 10.196600 9.648357 7.316117 6.184784 5.964263 26 C 11.282985 10.873921 8.500885 7.331636 7.179974 27 C 12.574875 12.065477 9.705291 8.582905 8.358615 28 C 12.881701 12.164963 9.877309 8.846300 8.505887 29 C 11.953049 11.092775 8.887798 7.932512 7.518591 30 C 10.587880 9.788100 7.558168 6.561172 6.185731 31 C 14.280698 13.503675 11.239644 10.244334 9.867934 32 H 1.080353 3.137420 4.463948 4.874001 5.392683 33 H 3.152722 1.080370 2.872472 4.071821 4.445244 34 H 5.138991 5.499965 4.171089 2.766606 2.224232 35 H 7.326260 6.901952 6.326202 5.358627 3.800608 36 H 5.939902 4.879431 2.758617 2.181522 2.210481 37 H 9.280015 9.329199 7.023247 5.722634 5.843321 38 H 11.212583 10.991819 8.604034 7.386340 7.348722 39 H 13.428760 13.007760 10.623897 9.478284 9.296013 40 H 12.381859 11.370883 9.270690 8.414861 7.923495 41 H 9.910555 8.973202 6.840512 5.934993 5.484249 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901815 3.166324 1.093322 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088581 4.138887 4.660650 4.591148 3.875186 23 C 4.716152 5.576516 6.321741 6.624446 6.135231 24 C 4.820886 5.567793 6.005788 6.185753 5.770234 25 C 6.076430 6.648229 6.898245 7.102503 6.836223 26 C 7.140273 7.693736 8.057650 8.377791 8.136487 27 C 8.348575 8.799025 9.029718 9.349529 9.199828 28 C 8.633536 8.990532 8.995608 9.219246 9.149844 29 C 7.788440 8.125135 7.983402 8.086692 8.024897 30 C 6.478287 6.915288 6.869513 6.946725 6.785751 31 C 9.999557 10.284693 10.206456 10.434268 10.433371 32 H 5.545073 6.156662 6.827310 6.427608 5.617471 33 H 5.554099 6.156228 6.029402 4.912756 3.902645 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706151 2.727275 37 H 5.538452 6.342149 7.176931 7.585792 7.140502 38 H 7.184793 7.807822 8.355535 8.744957 8.444676 39 H 9.206452 9.654523 9.957314 10.338561 10.192728 40 H 8.290589 8.543198 8.221407 8.237811 8.248008 41 H 5.938894 6.356759 6.161764 6.096938 5.930112 42 H 4.315948 5.255400 5.274478 4.259534 2.958186 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401419 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488308 5.517900 4.955745 3.765187 2.422327 30 C 5.126406 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726771 6.621504 5.705477 4.230374 32 H 6.297425 7.325428 9.051929 9.463197 10.891766 33 H 5.004947 6.456870 8.791496 8.601551 9.775745 34 H 2.958484 3.054356 4.257491 4.664586 6.008197 35 H 4.881899 5.286501 6.702443 6.299608 7.006780 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298192 4.843565 2.718604 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654242 3.406311 40 H 6.949422 6.155293 5.899369 4.635142 3.406684 41 H 4.468946 3.733072 4.043124 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201729 7.348498 43 H 3.087605 4.117348 6.093126 6.141645 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915180 13.234555 13.615063 12.741043 11.366021 33 H 11.059391 12.181453 12.161590 11.015838 9.766591 34 H 6.925974 8.205698 8.662985 7.960876 6.633945 35 H 8.109592 8.965546 8.855040 7.866390 6.879922 36 H 6.272906 7.337056 7.316465 6.227083 4.935415 37 H 2.908885 4.244455 5.283857 5.315212 4.317213 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615389 9.730261 9.748832 8.657947 7.388633 43 H 8.523255 9.739169 9.983621 9.070147 7.753177 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059093 5.528198 6.130955 0.000000 35 H 9.979587 7.856888 7.020273 4.186049 0.000000 36 H 8.635648 6.863084 4.858802 3.969500 5.130493 37 H 6.626110 9.746424 9.768509 4.951927 7.499813 38 H 4.586282 11.770470 11.275028 6.809589 8.467699 39 H 2.674206 14.048238 13.162621 8.982908 9.873316 40 H 2.674191 13.215137 11.196228 8.583158 8.042488 41 H 4.599868 10.737700 8.880642 6.245179 6.215569 42 H 11.057461 5.194264 2.568160 4.799964 6.248136 43 H 11.346103 4.809643 3.514657 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626153 2.241170 0.000000 39 H 8.338148 4.694483 2.459338 0.000000 40 H 6.546344 6.338265 4.959182 4.301983 0.000000 41 H 4.127299 4.792588 4.296595 4.958214 2.482308 42 H 2.485811 7.482483 8.849585 10.700931 8.921003 43 H 3.241994 6.968890 8.559557 10.612387 9.504783 41 42 43 41 H 0.000000 42 H 6.565928 0.000000 43 H 7.118408 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965795841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000012 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1924 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3401 2662. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 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 -0.000000104 -0.000000194 -0.000001034 2 9 0.000000298 0.000001485 -0.000000046 3 9 0.000000326 0.000001291 0.000000992 4 8 0.000000065 0.000000832 -0.000000786 5 1 0.000000120 0.000001276 -0.000000912 6 7 0.000000367 0.000002549 0.000000171 7 7 0.000000243 0.000001920 -0.000000529 8 7 0.000000232 0.000001614 -0.000000036 9 7 -0.000000128 -0.000000677 -0.000000039 10 7 -0.000000504 -0.000003706 0.000000610 11 6 0.000000327 0.000002468 -0.000000416 12 6 0.000000333 0.000001966 0.000000345 13 6 0.000000175 0.000000945 -0.000000040 14 6 0.000000102 0.000000754 -0.000000218 15 6 0.000000209 0.000000872 0.000000172 16 6 0.000000103 0.000001065 -0.000000123 17 6 0.000000098 0.000001344 0.000000187 18 6 0.000000283 0.000001169 0.000000877 19 6 0.000000218 0.000001220 0.000001112 20 6 0.000000127 0.000001146 0.000000835 21 6 0.000000051 0.000000239 0.000000063 22 6 -0.000000071 -0.000000187 -0.000000225 23 6 -0.000000188 -0.000000852 -0.000000998 24 6 -0.000000152 -0.000001055 -0.000000483 25 6 -0.000000250 -0.000001627 -0.000000201 26 6 -0.000000357 -0.000002039 -0.000000550 27 6 -0.000000407 -0.000002592 -0.000000388 28 6 -0.000000375 -0.000002734 0.000000194 29 6 -0.000000283 -0.000002295 0.000000602 30 6 -0.000000220 -0.000001740 0.000000416 31 6 -0.000000463 -0.000003218 0.000000554 32 1 0.000000346 0.000002824 -0.000000721 33 1 0.000000340 0.000001863 0.000000798 34 1 0.000000107 0.000000976 -0.000000577 35 1 0.000000253 0.000001112 0.000001073 36 1 0.000000050 0.000000062 0.000000451 37 1 -0.000000238 -0.000001017 -0.000001377 38 1 -0.000000356 -0.000001933 -0.000001062 39 1 -0.000000470 -0.000002872 -0.000000678 40 1 -0.000000280 -0.000002403 0.000001107 41 1 -0.000000165 -0.000001462 0.000000714 42 1 0.000000159 0.000000842 0.000000461 43 1 0.000000080 0.000000767 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000022 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= 1.46D-11 DEPred=-5.30D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.78301809D-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= 1.91624686D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00000 0.00000 2.03198 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 0.00000 0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10969 -0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 0.00000 0.00000 0.00000 0.00000 2.01747 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 -0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 -0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12905 A43 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A44 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 -0.00000 0.00000 -0.00000 -0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94948 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A54 2.25099 -0.00000 0.00000 0.00000 0.00000 2.25099 A55 1.99651 0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00909 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13154 -0.00000 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1.22525 D23 2.30579 0.00000 0.00000 0.00001 0.00001 2.30579 D24 0.15253 0.00000 0.00000 0.00001 0.00001 0.15253 D25 -1.92444 -0.00000 0.00000 0.00001 0.00001 -1.92444 D26 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D27 -3.13535 -0.00000 0.00000 0.00000 0.00000 -3.13535 D28 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D29 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D30 1.20775 0.00000 0.00000 0.00000 0.00000 1.20776 D31 -1.29209 0.00000 0.00000 0.00000 0.00000 -1.29209 D32 -2.59616 0.00000 0.00000 0.00000 0.00000 -2.59616 D33 -2.96645 -0.00000 0.00000 0.00000 0.00000 -2.96645 D34 0.81689 0.00000 0.00000 0.00000 0.00000 0.81690 D35 -0.48718 0.00000 0.00000 0.00000 0.00000 -0.48718 D36 -0.86417 0.00000 0.00000 0.00000 0.00000 -0.86417 D37 2.91917 0.00000 0.00000 0.00000 0.00000 2.91917 D38 1.61509 0.00000 0.00000 0.00000 0.00000 1.61510 D39 -0.03995 -0.00000 0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 -0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 -0.00000 0.00000 -0.00000 -0.00000 2.45098 D42 -0.06921 -0.00000 0.00000 -0.00000 -0.00000 -0.06921 D43 0.07406 0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66943 0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 -0.00000 -0.00000 -2.39730 D46 0.19807 0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 -0.00000 0.00000 -0.00000 -0.00000 -2.87018 D48 0.28648 -0.00000 0.00000 0.00000 0.00000 0.28648 D49 -0.28117 0.00000 0.00000 0.00000 0.00000 -0.28117 D50 2.87549 0.00000 0.00000 0.00000 0.00000 2.87550 D51 2.29928 -0.00000 0.00000 0.00000 0.00000 2.29928 D52 -0.82724 -0.00000 0.00000 0.00000 0.00000 -0.82724 D53 0.06233 -0.00000 0.00000 -0.00000 -0.00000 0.06233 D54 3.06664 -0.00000 0.00000 -0.00000 -0.00000 3.06664 D55 -2.48407 -0.00000 0.00000 -0.00000 -0.00000 -2.48408 D56 0.52023 -0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 0.00000 0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00002 0.00002 -0.11291 D76 3.01542 0.00000 0.00000 0.00002 0.00002 3.01544 D77 1.20662 0.00000 0.00000 0.00002 0.00002 1.20664 D78 -1.94821 0.00000 0.00000 0.00001 0.00001 -1.94820 D79 -2.73021 0.00000 0.00000 0.00001 0.00001 -2.73019 D80 0.39815 0.00000 0.00000 0.00001 0.00001 0.39816 D81 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.13233 0.00000 0.00000 -0.00000 -0.00000 -3.13233 D84 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D85 -3.05895 -0.00000 0.00000 -0.00002 -0.00002 -3.05897 D86 0.08395 0.00000 0.00000 -0.00002 -0.00002 0.08393 D87 0.08890 0.00000 0.00000 -0.00002 -0.00002 0.08888 D88 -3.05138 0.00000 0.00000 -0.00002 -0.00002 -3.05140 D89 -3.13538 0.00000 0.00000 -0.00000 -0.00000 -3.13538 D90 0.01193 0.00000 0.00000 -0.00000 -0.00000 0.01193 D91 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 0.00000 -0.00000 -0.00000 -3.13097 D93 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D104 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.956489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646321 5.301158 7.296628 2 9 0 -1.111837 7.921483 3.842709 3 9 0 3.888711 9.620248 3.883456 4 8 0 3.115052 5.624574 4.903689 5 1 0 3.257081 5.387646 3.965574 6 7 0 5.256352 7.457095 0.950226 7 7 0 4.349459 6.053191 2.457950 8 7 0 4.951246 7.088478 3.082098 9 7 0 2.054189 7.542681 8.479315 10 7 0 -0.390786 9.413271 15.446676 11 6 0 4.555681 6.320191 1.180922 12 6 0 5.483463 7.914687 2.169796 13 6 0 4.939474 7.173604 4.534496 14 6 0 3.539700 6.927045 5.063234 15 6 0 2.419484 8.005472 4.927347 16 6 0 1.063566 7.509405 4.595182 17 6 0 0.117168 8.360243 4.154984 18 6 0 0.345721 9.791561 4.256699 19 6 0 1.633371 10.180052 4.202813 20 6 0 2.658872 9.344523 4.365268 21 6 0 3.075390 7.577870 6.296570 22 6 0 2.296028 6.917887 7.364741 23 6 0 1.008627 5.522745 8.872125 24 6 0 1.323601 6.765062 9.351144 25 6 0 0.953260 7.318334 10.667589 26 6 0 0.296854 6.535688 11.627053 27 6 0 -0.052054 7.069614 12.857160 28 6 0 0.257831 8.404609 13.144273 29 6 0 0.916638 9.196148 12.197340 30 6 0 1.259875 8.651498 10.968963 31 6 0 -0.101484 8.963281 14.419618 32 1 0 4.187631 5.672948 0.398122 33 1 0 6.011239 8.818511 2.437667 34 1 0 0.834423 6.458606 4.722425 35 1 0 -0.485673 10.427549 4.555565 36 1 0 3.702642 8.371848 6.689591 37 1 0 0.444428 4.734131 9.347969 38 1 0 0.058386 5.498382 11.419134 39 1 0 -0.559544 6.460479 13.596489 40 1 0 1.154358 10.228870 12.426519 41 1 0 1.769575 9.255093 10.227629 42 1 0 5.325984 8.148564 4.820322 43 1 0 5.584696 6.391678 4.943926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138394 0.000000 3 F 5.944122 5.281377 0.000000 4 O 2.826292 4.926263 4.195812 0.000000 5 H 3.701074 5.052017 4.280260 0.977940 0.000000 6 N 7.612963 7.009704 3.892751 4.855221 4.167977 7 N 5.593327 5.935809 3.868882 2.772924 1.977162 8 N 5.646176 6.167123 2.860248 2.972006 2.558038 9 N 2.567007 5.627195 5.366905 4.194004 5.144413 10 N 9.353212 11.721664 12.331464 11.738812 12.701508 11 C 6.848697 6.462972 4.317281 4.051948 3.210964 12 C 6.916544 6.804165 2.896343 4.281139 3.816743 13 C 4.688313 6.136470 2.741172 2.421634 2.518683 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677578 3.695095 2.419884 2.480534 2.911974 16 C 3.537480 2.338462 3.597730 2.802920 3.116051 17 C 4.643946 1.341820 3.985709 4.126955 4.327963 18 C 5.576419 2.406877 3.566712 5.044956 5.287272 19 C 5.777150 3.573090 2.345619 4.841383 5.065557 20 C 5.095775 4.064032 1.349323 3.786293 4.021751 21 C 2.868060 4.865426 3.264340 2.399387 3.203691 22 C 1.743723 5.002545 4.686015 2.898316 3.849623 23 C 1.714043 5.961990 7.069034 4.493983 5.398892 24 C 2.543265 6.132823 6.680381 4.928475 5.885574 25 C 3.989073 7.155934 7.742101 6.384724 7.345212 26 C 4.700820 8.031242 9.076301 7.346836 8.293323 27 C 6.077123 9.116421 10.127326 8.681959 9.635336 28 C 6.764190 9.414270 10.021168 9.154209 10.116624 29 C 6.302409 8.691337 8.839330 8.413472 9.367195 30 C 4.985997 7.545955 7.619295 7.027909 7.980540 31 C 8.197741 10.676008 11.285565 10.585177 11.547821 32 H 7.361105 6.708611 5.274286 4.631728 3.697842 33 H 7.418476 7.315533 2.690393 4.966930 4.657330 34 H 2.936901 2.588790 4.475324 2.435106 2.754824 35 H 6.191826 2.679667 4.498744 6.012902 6.305309 36 H 3.745141 5.611308 3.076933 3.328997 4.065004 37 H 2.444191 6.548974 8.099267 5.260870 6.108050 38 H 4.422159 8.040090 9.404659 7.197927 8.111687 39 H 6.774815 9.878046 11.140652 9.474502 10.414996 40 H 7.130228 9.172866 8.990608 9.035311 9.972286 41 H 4.923369 7.130796 6.698702 6.582957 7.508872 42 H 5.270648 6.515584 2.260382 3.356441 3.554381 43 H 4.715426 6.956762 3.797977 2.586350 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613900 6.142409 0.000000 10 N 15.680047 14.229092 13.668386 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811432 15.412541 12 C 1.322241 2.198673 1.340958 7.190850 14.595482 13 C 3.609401 2.432177 1.454939 4.901293 12.349229 14 C 4.488283 2.864758 2.437915 3.775626 11.377430 15 C 4.915896 3.692441 3.264298 3.600568 10.978880 16 C 5.555889 4.181556 4.192930 4.008607 11.112820 17 C 6.123509 5.110254 5.112415 4.808357 11.352057 18 C 6.363709 5.765486 5.467835 5.080041 11.220568 19 C 5.578513 5.239528 4.671416 5.041953 11.450312 20 C 4.687408 4.162788 3.462838 4.531849 11.493596 21 C 5.775342 4.322372 3.753821 2.410076 9.955276 22 C 7.085215 5.388958 5.041857 1.300434 8.874886 23 C 9.194638 7.251494 7.177756 2.308169 7.766549 24 C 9.301659 7.561659 7.250196 1.377874 6.863502 25 C 10.628405 8.974013 8.577669 2.459861 5.388405 26 C 11.808482 10.036377 9.746036 3.743063 4.831445 27 C 13.042408 11.337989 10.981130 4.881145 3.508998 28 C 13.212789 11.681955 11.180685 5.072638 2.595990 29 C 12.180107 10.794357 10.188620 4.225126 3.509229 30 C 10.852351 9.419876 8.847141 2.838795 4.832690 31 C 14.573933 13.090493 12.553260 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564646 16.168207 33 H 2.153087 3.226285 2.128824 7.333996 14.511168 34 H 5.897451 4.200915 4.476120 4.096007 11.191101 35 H 7.402224 6.849342 6.548328 5.492648 10.938651 36 H 6.015904 4.868400 4.027413 2.570608 9.722513 37 H 10.054414 8.028795 8.069418 3.351693 7.732152 38 H 11.851306 9.951077 9.796666 4.099381 5.634643 39 H 13.955138 12.179132 11.887625 5.847071 3.488646 40 H 12.498576 11.270196 10.563931 4.858573 3.489129 41 H 10.072766 8.790670 8.116395 2.463730 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132616 43 H 4.146391 2.796508 2.086431 5.127208 12.455689 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058674 3.622932 1.516484 0.000000 15 C 4.630249 4.123141 2.682664 1.560882 0.000000 16 C 5.026556 5.057888 3.890901 2.586398 1.481530 17 C 5.719025 5.739042 4.980640 3.820039 2.454193 18 C 6.263751 5.854418 5.294662 4.365484 2.817868 19 C 5.707034 4.907977 4.480967 3.867359 2.423164 20 C 4.783777 3.852641 3.153200 2.665935 1.471834 21 C 5.472007 4.789835 2.596756 1.469787 1.577285 22 C 6.610815 6.175824 3.881170 2.616053 2.671885 23 C 8.507180 8.406352 6.082098 4.783935 4.869879 24 C 8.797543 8.378415 6.036682 4.829441 4.723299 25 C 10.196595 9.648359 7.316124 6.184785 5.964255 26 C 11.282982 10.873925 8.500895 7.331639 7.179964 27 C 12.574871 12.065481 9.705302 8.582907 8.358604 28 C 12.881695 12.164966 9.877318 8.846301 8.505876 29 C 11.953042 11.092775 8.887804 7.932512 7.518580 30 C 10.587873 9.788101 7.558173 6.561171 6.185722 31 C 14.280692 13.503678 11.239655 10.244335 9.867922 32 H 1.080353 3.137420 4.463948 4.873997 5.392671 33 H 3.152722 1.080371 2.872472 4.071825 4.445250 34 H 5.138984 5.499969 4.171089 2.766606 2.224232 35 H 7.326244 6.901952 6.326201 5.358627 3.800608 36 H 5.939899 4.879432 2.758618 2.181523 2.210482 37 H 9.280013 9.329200 7.023246 5.722633 5.843322 38 H 11.212583 10.991826 8.604047 7.386344 7.348713 39 H 13.428757 13.007766 10.623910 9.478287 9.296001 40 H 12.381850 11.370882 9.270695 8.414860 7.923486 41 H 9.910547 8.973200 6.840513 5.934991 5.484243 42 H 4.145062 2.665480 1.087030 2.177596 2.911987 43 H 3.901817 3.166322 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088577 4.138883 4.660647 4.591146 3.875184 23 C 4.716150 5.576514 6.321740 6.624446 6.135231 24 C 4.820875 5.567778 6.005774 6.185744 5.770227 25 C 6.076413 6.648206 6.898222 7.102486 6.836212 26 C 7.140251 7.693705 8.057619 8.377769 8.136474 27 C 8.348551 8.798990 9.029682 9.349503 9.199813 28 C 8.633514 8.990499 8.995573 9.219220 9.149829 29 C 7.788421 8.125108 7.983373 8.086671 8.024883 30 C 6.478271 6.915267 6.869491 6.946709 6.785740 31 C 9.999532 10.284657 10.206418 10.434240 10.433353 32 H 5.545059 6.156642 6.827289 6.427589 5.617457 33 H 5.554107 6.156237 6.029412 4.912766 3.902653 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304130 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390899 4.382177 3.706151 2.727275 37 H 5.538453 6.342151 7.176934 7.585794 7.140503 38 H 7.184770 7.807790 8.355503 8.744936 8.444664 39 H 9.206425 9.654484 9.957274 10.338533 10.192711 40 H 8.290571 8.543174 8.221381 8.237790 8.247994 41 H 5.938883 6.356746 6.161750 6.096927 5.930103 42 H 4.315949 5.255401 5.274479 4.259537 2.958188 43 H 4.670284 5.864430 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401420 27 C 7.285642 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306154 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726771 6.621504 5.705477 4.230374 32 H 6.297420 7.325423 9.051926 9.463191 10.891758 33 H 5.004951 6.456874 8.791499 8.601556 9.775750 34 H 2.958482 3.054351 4.257487 4.664574 6.008180 35 H 4.881899 5.286498 6.702442 6.299593 7.006753 36 H 1.085501 2.132697 4.487601 3.914775 4.949087 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298194 4.843567 2.718604 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155292 5.899370 4.635142 3.406684 41 H 4.468943 3.733070 4.043125 2.677196 2.147317 42 H 2.751395 4.143582 6.477006 6.201733 7.348505 43 H 3.087607 4.117351 6.093128 6.141654 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915174 13.234547 13.615053 12.741032 11.366011 33 H 11.059399 12.181461 12.161597 11.015843 9.766595 34 H 6.925952 8.205674 8.662962 7.960858 6.633930 35 H 8.109555 8.965503 8.854998 7.866356 6.879896 36 H 6.272911 7.337061 7.316469 6.227085 4.935417 37 H 2.908884 4.244455 5.283858 5.315214 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615400 9.730272 9.748841 8.657954 7.388638 43 H 8.523274 9.739190 9.983641 9.070162 7.753189 31 32 33 34 35 31 C 0.000000 32 H 15.027480 0.000000 33 H 13.451896 4.168915 0.000000 34 H 10.059069 5.528188 6.130962 0.000000 35 H 9.979541 7.856866 7.020282 4.186048 0.000000 36 H 8.635652 6.863080 4.858805 3.969499 5.130493 37 H 6.626112 9.746421 9.768512 4.951926 7.499816 38 H 4.586282 11.770465 11.275037 6.809565 8.467661 39 H 2.674206 14.048231 13.162630 8.982882 9.873268 40 H 2.674191 13.215125 11.196231 8.583141 8.042456 41 H 4.599868 10.737690 8.880644 6.245168 6.215554 42 H 11.057471 5.194263 2.568160 4.799965 6.248138 43 H 11.346124 4.809646 3.514654 4.755906 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626159 2.241168 0.000000 39 H 8.338154 4.694482 2.459338 0.000000 40 H 6.546345 6.338267 4.959182 4.301983 0.000000 41 H 4.127298 4.792590 4.296595 4.958214 2.482308 42 H 2.485812 7.482482 8.849598 10.700944 8.921008 43 H 3.241997 6.968889 8.559580 10.612412 9.504796 41 42 43 41 H 0.000000 42 H 6.565929 0.000000 43 H 7.118414 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277761 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3973329722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000034 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3199 970. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000095 -0.000000039 -0.000001098 2 9 -0.000000002 0.000001407 -0.000000131 3 9 0.000000094 0.000001276 0.000001083 4 8 0.000000075 0.000000991 -0.000000799 5 1 0.000000153 0.000001253 -0.000000892 6 7 0.000000431 0.000002533 0.000000100 7 7 0.000000258 0.000001853 -0.000000550 8 7 0.000000284 0.000001613 -0.000000056 9 7 0.000000010 -0.000000770 -0.000000036 10 7 -0.000000463 -0.000003715 0.000000692 11 6 0.000000409 0.000002455 -0.000000366 12 6 0.000000186 0.000002054 0.000000334 13 6 0.000000027 0.000000997 0.000000059 14 6 0.000000101 0.000000663 -0.000000155 15 6 -0.000000009 0.000001024 0.000000263 16 6 0.000000261 0.000001052 -0.000000053 17 6 0.000000479 0.000001107 0.000000284 18 6 0.000000085 0.000001335 0.000000797 19 6 0.000000408 0.000001291 0.000001109 20 6 0.000000416 0.000000902 0.000000769 21 6 -0.000000054 0.000000247 -0.000000017 22 6 0.000000024 -0.000000228 -0.000000412 23 6 -0.000000233 -0.000000802 -0.000000975 24 6 -0.000000245 -0.000001036 -0.000000279 25 6 -0.000000273 -0.000001615 -0.000000183 26 6 -0.000000295 -0.000002008 -0.000000662 27 6 -0.000000378 -0.000002557 -0.000000338 28 6 -0.000000369 -0.000002690 0.000000267 29 6 -0.000000298 -0.000002287 0.000000637 30 6 -0.000000283 -0.000001823 0.000000394 31 6 -0.000000458 -0.000003259 0.000000375 32 1 0.000000415 0.000002805 -0.000000705 33 1 0.000000306 0.000001851 0.000000790 34 1 0.000000110 0.000001104 -0.000000609 35 1 0.000000202 0.000001163 0.000001089 36 1 0.000000006 0.000000007 0.000000436 37 1 -0.000000274 -0.000001051 -0.000001372 38 1 -0.000000346 -0.000001937 -0.000001057 39 1 -0.000000447 -0.000002890 -0.000000661 40 1 -0.000000287 -0.000002414 0.000001100 41 1 -0.000000187 -0.000001439 0.000000708 42 1 0.000000141 0.000000809 0.000000444 43 1 0.000000112 0.000000767 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000077 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= -3.18D-12 DEPred=-2.96D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.25099569D-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: 0.03305 0.96695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.06663 D55 -2.48408 0.00000 0.00000 -0.00000 -0.00000 -2.48408 D56 0.52023 0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 -0.00000 0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 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0.00000 0.01193 D91 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13097 0.00000 0.00000 0.00000 0.00000 -3.13097 D93 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13782 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.575842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646306 5.301164 7.296623 2 9 0 -1.111835 7.921492 3.842699 3 9 0 3.888716 9.620247 3.883459 4 8 0 3.115047 5.624574 4.903689 5 1 0 3.257078 5.387645 3.965574 6 7 0 5.256356 7.457092 0.950229 7 7 0 4.349461 6.053187 2.457952 8 7 0 4.951248 7.088474 3.082101 9 7 0 2.054188 7.542681 8.479315 10 7 0 -0.390778 9.413265 15.446682 11 6 0 4.555685 6.320187 1.180925 12 6 0 5.483465 7.914683 2.169800 13 6 0 4.939472 7.173600 4.534499 14 6 0 3.539697 6.927044 5.063235 15 6 0 2.419484 8.005474 4.927346 16 6 0 1.063565 7.509410 4.595178 17 6 0 0.117171 8.360250 4.154977 18 6 0 0.345726 9.791568 4.256691 19 6 0 1.633377 10.180055 4.202809 20 6 0 2.658875 9.344524 4.365267 21 6 0 3.075386 7.577870 6.296570 22 6 0 2.296022 6.917888 7.364739 23 6 0 1.008614 5.522749 8.872121 24 6 0 1.323596 6.765063 9.351143 25 6 0 0.953259 7.318334 10.667589 26 6 0 0.296874 6.535680 11.627062 27 6 0 -0.052032 7.069605 12.857171 28 6 0 0.257835 8.404606 13.144277 29 6 0 0.916622 9.196152 12.197336 30 6 0 1.259856 8.651504 10.968957 31 6 0 -0.101478 8.963277 14.419623 32 1 0 4.187637 5.672944 0.398124 33 1 0 6.011241 8.818507 2.437671 34 1 0 0.834419 6.458612 4.722420 35 1 0 -0.485668 10.427557 4.555554 36 1 0 3.702640 8.371847 6.689592 37 1 0 0.444410 4.734139 9.347963 38 1 0 0.058423 5.498370 11.419150 39 1 0 -0.559505 6.460464 13.596507 40 1 0 1.154327 10.228878 12.426509 41 1 0 1.769541 9.255104 10.227617 42 1 0 5.325984 8.148559 4.820325 43 1 0 5.584692 6.391673 4.943930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944121 5.281377 0.000000 4 O 2.826292 4.926262 4.195812 0.000000 5 H 3.701074 5.052017 4.280260 0.977940 0.000000 6 N 7.612963 7.009701 3.892752 4.855221 4.167977 7 N 5.593328 5.935810 3.868885 2.772925 1.977163 8 N 5.646177 6.167122 2.860249 2.972006 2.558037 9 N 2.567008 5.627203 5.366905 4.194003 5.144413 10 N 9.353211 11.721678 12.331466 11.738812 12.701508 11 C 6.848697 6.462971 4.317283 4.051949 3.210964 12 C 6.916544 6.804162 2.896342 4.281139 3.816743 13 C 4.688314 6.136469 2.741172 2.421634 2.518683 14 C 3.349095 4.910741 2.960917 1.379207 1.911670 15 C 3.677577 3.695095 2.419884 2.480535 2.911975 16 C 3.537477 2.338462 3.597730 2.802920 3.116052 17 C 4.643943 1.341820 3.985708 4.126954 4.327964 18 C 5.576416 2.406877 3.566712 5.044956 5.287273 19 C 5.777148 3.573090 2.345619 4.841383 5.065558 20 C 5.095773 4.064032 1.349323 3.786293 4.021752 21 C 2.868060 4.865427 3.264339 2.399387 3.203691 22 C 1.743723 5.002547 4.686015 2.898316 3.849623 23 C 1.714043 5.961993 7.069033 4.493983 5.398893 24 C 2.543265 6.132831 6.680381 4.928474 5.885574 25 C 3.989073 7.155945 7.742102 6.384724 7.345212 26 C 4.700819 8.031267 9.076303 7.346834 8.293322 27 C 6.077123 9.116447 10.127328 8.681957 9.635335 28 C 6.764189 9.414284 10.021169 9.154208 10.116624 29 C 6.302409 8.691338 8.839330 8.413473 9.367196 30 C 4.985996 7.545952 7.619295 7.027910 7.980541 31 C 8.197740 10.676023 11.285567 10.585177 11.547821 32 H 7.361105 6.708611 5.274288 4.631728 3.697842 33 H 7.418475 7.315528 2.690390 4.966930 4.657329 34 H 2.936898 2.588790 4.475324 2.435106 2.754825 35 H 6.191824 2.679666 4.498744 6.012902 6.305310 36 H 3.745142 5.611309 3.076932 3.328997 4.065003 37 H 2.444191 6.548974 8.099266 5.260870 6.108051 38 H 4.422159 8.040126 9.404661 7.197924 8.111685 39 H 6.774815 9.878079 11.140655 9.474499 10.414994 40 H 7.130228 9.172858 8.990608 9.035312 9.972288 41 H 4.923368 7.130780 6.698700 6.582959 7.508874 42 H 5.270649 6.515583 2.260381 3.356441 3.554380 43 H 4.715428 6.956762 3.797976 2.586350 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613901 6.142409 0.000000 10 N 15.680047 14.229093 13.668386 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412542 12 C 1.322241 2.198673 1.340958 7.190849 14.595481 13 C 3.609401 2.432177 1.454939 4.901292 12.349227 14 C 4.488283 2.864758 2.437915 3.775626 11.377430 15 C 4.915895 3.692444 3.264299 3.600570 10.978883 16 C 5.555887 4.181558 4.192930 4.008611 11.112828 17 C 6.123506 5.110255 5.112414 4.808363 11.352069 18 C 6.363707 5.765488 5.467834 5.080048 11.220581 19 C 5.578511 5.239530 4.671416 5.041957 11.450321 20 C 4.687408 4.162791 3.462838 4.531851 11.493601 21 C 5.775342 4.322373 3.753821 2.410076 9.955277 22 C 7.085214 5.388959 5.041857 1.300434 8.874886 23 C 9.194638 7.251495 7.177756 2.308169 7.766548 24 C 9.301659 7.561660 7.250196 1.377874 6.863501 25 C 10.628405 8.974014 8.577668 2.459861 5.388404 26 C 11.808481 10.036376 9.746032 3.743062 4.831445 27 C 13.042407 11.337988 10.981127 4.881145 3.508998 28 C 13.212789 11.681956 11.180685 5.072639 2.595990 29 C 12.180108 10.794360 10.188622 4.225127 3.509229 30 C 10.852352 9.419878 8.847143 2.838797 4.832690 31 C 14.573934 13.090494 12.553260 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564647 16.168209 33 H 2.153087 3.226285 2.128824 7.333994 14.511167 34 H 5.897450 4.200917 4.476120 4.096011 11.191108 35 H 7.402221 6.849344 6.548327 5.492657 10.938669 36 H 6.015903 4.868401 4.027413 2.570607 9.722513 37 H 10.054414 8.028796 8.069419 3.351693 7.732150 38 H 11.851303 9.951074 9.796660 4.099379 5.634644 39 H 13.955137 12.179130 11.887621 5.847070 3.488646 40 H 12.498578 11.270200 10.563935 4.858574 3.489128 41 H 10.072768 8.790674 8.116400 2.463732 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132614 43 H 4.146392 2.796507 2.086430 5.127205 12.455684 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058674 3.622931 1.516484 0.000000 15 C 4.630250 4.123140 2.682664 1.560882 0.000000 16 C 5.026556 5.057886 3.890900 2.586398 1.481530 17 C 5.719025 5.739039 4.980639 3.820039 2.454193 18 C 6.263751 5.854415 5.294662 4.365485 2.817868 19 C 5.707035 4.907975 4.480967 3.867359 2.423164 20 C 4.783778 3.852639 3.153200 2.665935 1.471834 21 C 5.472008 4.789834 2.596756 1.469787 1.577284 22 C 6.610816 6.175823 3.881170 2.616053 2.671885 23 C 8.507180 8.406351 6.082098 4.783935 4.869879 24 C 8.797544 8.378414 6.036681 4.829440 4.723300 25 C 10.196596 9.648358 7.316122 6.184784 5.964258 26 C 11.282983 10.873922 8.500889 7.331637 7.179970 27 C 12.574871 12.065478 9.705297 8.582906 8.358610 28 C 12.881696 12.164965 9.877316 8.846301 8.505879 29 C 11.953044 11.092776 8.887806 7.932513 7.518581 30 C 10.587875 9.788102 7.558176 6.561173 6.185722 31 C 14.280694 13.503677 11.239653 10.244335 9.867925 32 H 1.080353 3.137420 4.463948 4.873998 5.392673 33 H 3.152722 1.080370 2.872472 4.071824 4.445248 34 H 5.138985 5.499967 4.171089 2.766606 2.224232 35 H 7.326243 6.901949 6.326202 5.358628 3.800608 36 H 5.939899 4.879432 2.758618 2.181522 2.210482 37 H 9.280013 9.329200 7.023247 5.722633 5.843322 38 H 11.212582 10.991820 8.604037 7.386341 7.348720 39 H 13.428757 13.007762 10.623902 9.478285 9.296009 40 H 12.381852 11.370885 9.270700 8.414862 7.923484 41 H 9.910549 8.973203 6.840520 5.934994 5.484239 42 H 4.145062 2.665480 1.087030 2.177596 2.911988 43 H 3.901817 3.166323 1.093321 2.117277 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063571 3.637938 2.650373 22 C 3.088579 4.138886 4.660649 4.591148 3.875185 23 C 4.716151 5.576516 6.321742 6.624447 6.135231 24 C 4.820879 5.567785 6.005780 6.185748 5.770229 25 C 6.076419 6.648215 6.898232 7.102492 6.836215 26 C 7.140264 7.693725 8.057640 8.377783 8.136481 27 C 8.348564 8.799010 9.029703 9.349518 9.199820 28 C 8.633520 8.990510 8.995585 9.219229 9.149833 29 C 7.788421 8.125109 7.983375 8.086672 8.024884 30 C 6.478270 6.915265 6.869490 6.946708 6.785739 31 C 9.999539 10.284668 10.206431 10.434249 10.433358 32 H 5.545060 6.156643 6.827290 6.427591 5.617459 33 H 5.554104 6.156233 6.029407 4.912761 3.902650 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382178 3.706151 2.727275 37 H 5.538452 6.342151 7.176934 7.585794 7.140502 38 H 7.184789 7.807818 8.355531 8.744955 8.444674 39 H 9.206442 9.654510 9.957301 10.338551 10.192721 40 H 8.290567 8.543168 8.221375 8.237786 8.247992 41 H 5.938874 6.356733 6.161736 6.096916 5.930098 42 H 4.315949 5.255401 5.274479 4.259536 2.958188 43 H 4.670284 5.864429 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100856 4.723354 3.020315 2.507306 1.401420 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488308 5.517900 4.955745 3.765187 2.422327 30 C 5.126406 4.131519 3.774778 2.485969 1.400774 31 C 8.831524 7.726771 6.621504 5.705477 4.230374 32 H 6.297421 7.325423 9.051926 9.463192 10.891760 33 H 5.004949 6.456873 8.791498 8.601554 9.775748 34 H 2.958483 3.054352 4.257488 4.664578 6.008185 35 H 4.881901 5.286501 6.702445 6.299601 7.006765 36 H 1.085501 2.132696 4.487601 3.914774 4.949086 37 H 4.931516 3.482873 1.080120 2.213060 2.945913 38 H 6.298191 4.843565 2.718605 2.735293 2.162832 39 H 8.231046 6.870094 5.065385 4.654242 3.406311 40 H 6.949423 6.155293 5.899369 4.635142 3.406684 41 H 4.468946 3.733072 4.043124 2.677196 2.147317 42 H 2.751395 4.143581 6.477006 6.201732 7.348503 43 H 3.087607 4.117350 6.093127 6.141652 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234549 13.615055 12.741034 11.366012 33 H 11.059394 12.181457 12.161595 11.015844 9.766595 34 H 6.925964 8.205686 8.662968 7.960857 6.633928 35 H 8.109582 8.965530 8.855015 7.866359 6.879896 36 H 6.272907 7.337058 7.316469 6.227088 4.935420 37 H 2.908885 4.244454 5.283856 5.315212 4.317213 38 H 1.084481 2.132812 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615393 9.730266 9.748839 8.657956 7.388641 43 H 8.523263 9.739180 9.983636 9.070164 7.753192 31 32 33 34 35 31 C 0.000000 32 H 15.027483 0.000000 33 H 13.451894 4.168915 0.000000 34 H 10.059075 5.528189 6.130960 0.000000 35 H 9.979558 7.856866 7.020277 4.186049 0.000000 36 H 8.635652 6.863080 4.858804 3.969499 5.130496 37 H 6.626110 9.746421 9.768511 4.951926 7.499817 38 H 4.586283 11.770467 11.275030 6.809583 8.467696 39 H 2.674206 14.048233 13.162625 8.982897 9.873303 40 H 2.674191 13.215126 11.196234 8.583137 8.042450 41 H 4.599868 10.737691 8.880647 6.245160 6.215538 42 H 11.057469 5.194263 2.568160 4.799965 6.248138 43 H 11.346120 4.809645 3.514655 4.755906 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626153 2.241171 0.000000 39 H 8.338150 4.694483 2.459338 0.000000 40 H 6.546349 6.338264 4.959182 4.301983 0.000000 41 H 4.127304 4.792587 4.296595 4.958214 2.482308 42 H 2.485812 7.482482 8.849587 10.700935 8.921014 43 H 3.241997 6.968890 8.559562 10.612397 9.504803 41 42 43 41 H 0.000000 42 H 6.565937 0.000000 43 H 7.118424 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277760 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3971666479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3244 344. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000100 -0.000000187 -0.000001038 2 9 0.000000182 0.000001438 -0.000000063 3 9 0.000000242 0.000001278 0.000001013 4 8 0.000000060 0.000000939 -0.000000833 5 1 0.000000129 0.000001260 -0.000000919 6 7 0.000000400 0.000002547 0.000000117 7 7 0.000000239 0.000001892 -0.000000556 8 7 0.000000253 0.000001621 -0.000000060 9 7 -0.000000154 -0.000000733 0.000000008 10 7 -0.000000490 -0.000003707 0.000000628 11 6 0.000000308 0.000002413 -0.000000356 12 6 0.000000306 0.000002012 0.000000402 13 6 0.000000085 0.000000977 0.000000008 14 6 0.000000172 0.000000677 -0.000000230 15 6 0.000000165 0.000000842 0.000000320 16 6 0.000000105 0.000001049 -0.000000132 17 6 0.000000231 0.000001279 0.000000197 18 6 0.000000290 0.000001285 0.000000861 19 6 0.000000238 0.000001125 0.000001112 20 6 0.000000233 0.000001232 0.000000745 21 6 -0.000000018 0.000000285 -0.000000009 22 6 -0.000000019 -0.000000197 -0.000000292 23 6 -0.000000173 -0.000000754 -0.000000967 24 6 -0.000000205 -0.000001050 -0.000000389 25 6 -0.000000252 -0.000001619 -0.000000192 26 6 -0.000000326 -0.000001976 -0.000000688 27 6 -0.000000448 -0.000002546 -0.000000378 28 6 -0.000000371 -0.000002730 0.000000197 29 6 -0.000000244 -0.000002288 0.000000648 30 6 -0.000000222 -0.000001884 0.000000397 31 6 -0.000000467 -0.000003223 0.000000536 32 1 0.000000385 0.000002821 -0.000000727 33 1 0.000000324 0.000001867 0.000000791 34 1 0.000000112 0.000000990 -0.000000594 35 1 0.000000240 0.000001134 0.000001114 36 1 0.000000047 0.000000064 0.000000458 37 1 -0.000000242 -0.000001040 -0.000001377 38 1 -0.000000401 -0.000001924 -0.000001076 39 1 -0.000000518 -0.000002866 -0.000000684 40 1 -0.000000237 -0.000002425 0.000001129 41 1 -0.000000120 -0.000001462 0.000000733 42 1 0.000000145 0.000000830 0.000000461 43 1 0.000000115 0.000000755 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000055 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= 2.05D-11 DEPred=-1.58D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.81866371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37943 0.62057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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0.00000 3.06663 D55 -2.48408 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 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0.01193 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00000 -0.00000 -0.00000 -3.13097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 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 0.000044 0.000004 NO Predicted change in Energy=-2.685648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646254 5.301191 7.296604 2 9 0 -1.111845 7.921463 3.842641 3 9 0 3.888691 9.620257 3.883440 4 8 0 3.115043 5.624586 4.903693 5 1 0 3.257099 5.387646 3.965585 6 7 0 5.256394 7.457073 0.950248 7 7 0 4.349514 6.053166 2.457978 8 7 0 4.951261 7.088479 3.082120 9 7 0 2.054168 7.542693 8.479313 10 7 0 -0.390695 9.413232 15.446729 11 6 0 4.555751 6.320152 1.180950 12 6 0 5.483469 7.914690 2.169815 13 6 0 4.939462 7.173625 4.534517 14 6 0 3.539682 6.927060 5.063235 15 6 0 2.419461 8.005480 4.927328 16 6 0 1.063550 7.509403 4.595146 17 6 0 0.117154 8.360233 4.154931 18 6 0 0.345696 9.791554 4.256642 19 6 0 1.633344 10.180049 4.202769 20 6 0 2.658849 9.344528 4.365242 21 6 0 3.075352 7.577891 6.296561 22 6 0 2.295988 6.917908 7.364730 23 6 0 1.008573 5.522771 8.872107 24 6 0 1.323573 6.765076 9.351139 25 6 0 0.953255 7.318338 10.667594 26 6 0 0.296844 6.535691 11.627054 27 6 0 -0.052040 7.069606 12.857173 28 6 0 0.257874 8.404591 13.144302 29 6 0 0.916686 9.196131 12.197373 30 6 0 1.259898 8.651492 10.968984 31 6 0 -0.101415 8.963251 14.419660 32 1 0 4.187735 5.672885 0.398152 33 1 0 6.011215 8.818533 2.437681 34 1 0 0.834412 6.458603 4.722388 35 1 0 -0.485705 10.427539 4.555496 36 1 0 3.702596 8.371874 6.689585 37 1 0 0.444365 4.734161 9.347946 38 1 0 0.058354 5.498393 11.419124 39 1 0 -0.559534 6.460470 13.596499 40 1 0 1.154428 10.228844 12.426565 41 1 0 1.769602 9.255088 10.227654 42 1 0 5.325958 8.148592 4.820337 43 1 0 5.584685 6.391710 4.943967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138365 0.000000 3 F 5.944118 5.281375 0.000000 4 O 2.826296 4.926262 4.195811 0.000000 5 H 3.701079 5.052031 4.280262 0.977940 0.000000 6 N 7.612961 7.009712 3.892762 4.855215 4.167968 7 N 5.593334 5.935846 3.868907 2.772926 1.977161 8 N 5.646180 6.167131 2.860257 2.972003 2.558032 9 N 2.567007 5.627240 5.366916 4.194002 5.144416 10 N 9.353212 11.721786 12.331489 11.738809 12.701512 11 C 6.848699 6.463006 4.317304 4.051946 3.210959 12 C 6.916542 6.804158 2.896340 4.281133 3.816734 13 C 4.688321 6.136471 2.741173 2.421634 2.518680 14 C 3.349098 4.910742 2.960917 1.379206 1.911671 15 C 3.677566 3.695095 2.419885 2.480534 2.911982 16 C 3.537459 2.338462 3.597728 2.802920 3.116064 17 C 4.643920 1.341820 3.985707 4.126954 4.327977 18 C 5.576395 2.406878 3.566712 5.044956 5.287285 19 C 5.777131 3.573089 2.345619 4.841381 5.065567 20 C 5.095764 4.064032 1.349322 3.786293 4.021759 21 C 2.868060 4.865427 3.264342 2.399387 3.203694 22 C 1.743722 5.002555 4.686019 2.898316 3.849626 23 C 1.714043 5.961998 7.069036 4.493985 5.398897 24 C 2.543265 6.132865 6.680390 4.928474 5.885578 25 C 3.989073 7.156003 7.742116 6.384723 7.345216 26 C 4.700819 8.031305 9.076314 7.346833 8.293325 27 C 6.077123 9.116503 10.127342 8.681955 9.635338 28 C 6.764190 9.414374 10.021189 9.154206 10.116628 29 C 6.302410 8.691448 8.839354 8.413470 9.367200 30 C 4.985997 7.546050 7.619317 7.027908 7.980545 31 C 8.197741 10.676124 11.285589 10.585174 11.547824 32 H 7.361109 6.708663 5.274315 4.631727 3.697840 33 H 7.418471 7.315506 2.690370 4.966922 4.657320 34 H 2.936882 2.588789 4.475321 2.435105 2.754834 35 H 6.191798 2.679669 4.498744 6.012901 6.305322 36 H 3.745145 5.611310 3.076936 3.328997 4.065004 37 H 2.444190 6.548975 8.099268 5.260872 6.108055 38 H 4.422158 8.040132 9.404667 7.197924 8.111687 39 H 6.774814 9.878122 11.140667 9.474498 10.414997 40 H 7.130228 9.172990 8.990636 9.035309 9.972292 41 H 4.923369 7.130896 6.698726 6.582956 7.508879 42 H 5.270656 6.515580 2.260378 3.356441 3.554377 43 H 4.715440 6.956765 3.797977 2.586355 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613908 6.142406 0.000000 10 N 15.680055 14.229099 13.668376 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811442 15.412557 12 C 1.322241 2.198673 1.340958 7.190845 14.595474 13 C 3.609401 2.432176 1.454939 4.901280 12.349201 14 C 4.488282 2.864766 2.437915 3.775625 11.377427 15 C 4.915903 3.692469 3.264306 3.600584 10.978912 16 C 5.555894 4.181587 4.192937 4.008639 11.112886 17 C 6.123519 5.110292 5.112424 4.808396 11.352154 18 C 6.363725 5.765527 5.467847 5.080079 11.220670 19 C 5.578529 5.239565 4.671427 5.041981 11.450387 20 C 4.687421 4.162820 3.462848 4.531868 11.493641 21 C 5.775344 4.322383 3.753823 2.410075 9.955276 22 C 7.085216 5.388967 5.041857 1.300434 8.874886 23 C 9.194638 7.251501 7.177756 2.308169 7.766549 24 C 9.301661 7.561667 7.250193 1.377874 6.863502 25 C 10.628408 8.974020 8.577663 2.459862 5.388405 26 C 11.808483 10.036380 9.746029 3.743063 4.831445 27 C 13.042410 11.337993 10.981122 4.881146 3.508998 28 C 13.212795 11.681962 11.180677 5.072639 2.595990 29 C 12.180116 10.794367 10.188613 4.225127 3.509229 30 C 10.852359 9.419886 8.847135 2.838796 4.832691 31 C 14.573940 13.090500 12.553251 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564663 16.168236 33 H 2.153088 3.226285 2.128824 7.333983 14.511148 34 H 5.897449 4.200937 4.476122 4.096039 11.191166 35 H 7.402241 6.849384 6.548339 5.492689 10.938775 36 H 6.015907 4.868409 4.027414 2.570600 9.722501 37 H 10.054413 8.028800 8.069418 3.351693 7.732152 38 H 11.851304 9.951078 9.796660 4.099381 5.634644 39 H 13.955139 12.179134 11.887617 5.847071 3.488647 40 H 12.498587 11.270208 10.563924 4.858574 3.489129 41 H 10.072777 8.790683 8.116391 2.463731 5.650720 42 H 3.932000 3.305297 2.070177 4.945688 12.132586 43 H 4.146391 2.796498 2.086429 5.127181 12.455632 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622927 1.516483 0.000000 15 C 4.630272 4.123138 2.682664 1.560882 0.000000 16 C 5.026581 5.057882 3.890901 2.586398 1.481530 17 C 5.719060 5.739036 4.980641 3.820039 2.454194 18 C 6.263791 5.854415 5.294663 4.365485 2.817868 19 C 5.707071 4.907975 4.480967 3.867359 2.423163 20 C 4.783807 3.852638 3.153201 2.665936 1.471835 21 C 5.472017 4.789832 2.596755 1.469787 1.577283 22 C 6.610823 6.175820 3.881166 2.616053 2.671888 23 C 8.507185 8.406348 6.082096 4.783936 4.869880 24 C 8.797552 8.378410 6.036672 4.829440 4.723311 25 C 10.196606 9.648353 7.316107 6.184783 5.964275 26 C 11.282989 10.873918 8.500879 7.331636 7.179980 27 C 12.574880 12.065473 9.705283 8.582904 8.358625 28 C 12.881709 12.164958 9.877294 8.846299 8.505904 29 C 11.953060 11.092769 8.887779 7.932510 7.518613 30 C 10.587890 9.788095 7.558151 6.561170 6.185752 31 C 14.280708 13.503670 11.239628 10.244332 9.867953 32 H 1.080353 3.137420 4.463947 4.874005 5.392701 33 H 3.152722 1.080371 2.872473 4.071815 4.445232 34 H 5.139000 5.499959 4.171089 2.766606 2.224232 35 H 7.326286 6.901950 6.326202 5.358627 3.800607 36 H 5.939907 4.879430 2.758615 2.181522 2.210481 37 H 9.280016 9.329196 7.023246 5.722634 5.843321 38 H 11.212585 10.991818 8.604035 7.386342 7.348722 39 H 13.428764 13.007757 10.623891 9.478284 9.296020 40 H 12.381871 11.370876 9.270667 8.414858 7.923522 41 H 9.910566 8.973195 6.840490 5.934990 5.484276 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901810 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063569 3.637936 2.650372 22 C 3.088586 4.138892 4.660654 4.591150 3.875188 23 C 4.716156 5.576519 6.321743 6.624447 6.135232 24 C 4.820902 5.567813 6.005806 6.185767 5.770242 25 C 6.076454 6.648262 6.898278 7.102526 6.836237 26 C 7.140286 7.693755 8.057668 8.377804 8.136495 27 C 8.348596 8.799054 9.029747 9.349550 9.199841 28 C 8.633571 8.990582 8.995659 9.219283 9.149866 29 C 7.788484 8.125198 7.983469 8.086742 8.024926 30 C 6.478328 6.915346 6.869574 6.946770 6.785777 31 C 9.999594 10.284749 10.206514 10.434311 10.433396 32 H 5.545095 6.156693 6.827345 6.427640 5.617496 33 H 5.554085 6.156212 6.029386 4.912740 3.902630 34 H 1.082993 2.110133 3.400635 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477800 4.390900 4.382178 3.706150 2.727276 37 H 5.538454 6.342151 7.176931 7.585791 7.140502 38 H 7.184793 7.807822 8.355533 8.744957 8.444677 39 H 9.206466 9.654544 9.957334 10.338576 10.192737 40 H 8.290642 8.543276 8.221491 8.237873 8.248043 41 H 5.938945 6.356832 6.161841 6.096995 5.930146 42 H 4.315946 5.255397 5.274475 4.259531 2.958183 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723354 3.020315 2.507306 1.401419 27 C 7.285641 5.975214 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517900 4.955746 3.765187 2.422327 30 C 5.126405 4.131519 3.774779 2.485969 1.400774 31 C 8.831524 7.726772 6.621504 5.705477 4.230374 32 H 6.297433 7.325435 9.051935 9.463206 10.891777 33 H 5.004941 6.456864 8.791491 8.601544 9.775736 34 H 2.958485 3.054363 4.257497 4.664604 6.008223 35 H 4.881898 5.286504 6.702443 6.299628 7.006817 36 H 1.085501 2.132695 4.487600 3.914770 4.949078 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298193 4.843566 2.718603 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654241 3.406311 40 H 6.949421 6.155293 5.899371 4.635142 3.406684 41 H 4.468944 3.733072 4.043126 2.677196 2.147317 42 H 2.751393 4.143578 6.477005 6.201723 7.348488 43 H 3.087603 4.117343 6.093123 6.141632 7.420829 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915188 13.234565 13.615078 12.741061 11.366038 33 H 11.059384 12.181445 12.161579 11.015825 9.766578 34 H 6.925990 8.205720 8.663019 7.960919 6.633985 35 H 8.109612 8.965580 8.855102 7.866471 6.879993 36 H 6.272904 7.337053 7.316458 6.227073 4.935405 37 H 2.908884 4.244455 5.283858 5.315214 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615384 9.730253 9.748816 8.657926 7.388614 43 H 8.523243 9.739151 9.983592 9.070110 7.753144 31 32 33 34 35 31 C 0.000000 32 H 15.027508 0.000000 33 H 13.451877 4.168915 0.000000 34 H 10.059131 5.528213 6.130941 0.000000 35 H 9.979657 7.856925 7.020256 4.186049 0.000000 36 H 8.635641 6.863091 4.858797 3.969502 5.130493 37 H 6.626112 9.746427 9.768505 4.951932 7.499811 38 H 4.586283 11.770473 11.275025 6.809591 8.467696 39 H 2.674206 14.048246 13.162614 8.982925 9.873340 40 H 2.674191 13.215159 11.196211 8.583208 8.042590 41 H 4.599868 10.737720 8.880627 6.245226 6.215660 42 H 11.057443 5.194265 2.568160 4.799962 6.248133 43 H 11.346071 4.809637 3.514664 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626155 2.241167 0.000000 39 H 8.338147 4.694482 2.459338 0.000000 40 H 6.546330 6.338267 4.959182 4.301983 0.000000 41 H 4.127283 4.792590 4.296595 4.958214 2.482308 42 H 2.485809 7.482483 8.849587 10.700925 8.920976 43 H 3.241989 6.968888 8.559557 10.612374 9.504738 41 42 43 41 H 0.000000 42 H 6.565903 0.000000 43 H 7.118366 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277738 0.0637778 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3953727699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000027 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2042 652. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000081 -0.000000184 -0.000001084 2 9 0.000000369 0.000001535 -0.000000045 3 9 0.000000342 0.000001279 0.000000964 4 8 0.000000077 0.000000617 -0.000000707 5 1 0.000000114 0.000001306 -0.000000879 6 7 0.000000348 0.000002528 0.000000243 7 7 0.000000251 0.000001912 -0.000000529 8 7 0.000000164 0.000001600 0.000000030 9 7 -0.000000125 -0.000000580 0.000000022 10 7 -0.000000524 -0.000003675 0.000000678 11 6 0.000000401 0.000002555 -0.000000537 12 6 0.000000352 0.000002001 0.000000232 13 6 0.000000331 0.000000915 -0.000000044 14 6 -0.000000086 0.000000984 -0.000000174 15 6 0.000000196 0.000000893 -0.000000065 16 6 0.000000193 0.000001043 -0.000000080 17 6 -0.000000035 0.000001303 0.000000202 18 6 0.000000273 0.000001200 0.000000856 19 6 0.000000250 0.000001226 0.000001147 20 6 0.000000107 0.000001084 0.000000906 21 6 0.000000198 0.000000161 0.000000193 22 6 -0.000000146 -0.000000230 -0.000000265 23 6 -0.000000179 -0.000000959 -0.000000986 24 6 -0.000000143 -0.000001033 -0.000000521 25 6 -0.000000245 -0.000001662 -0.000000244 26 6 -0.000000409 -0.000002096 -0.000000463 27 6 -0.000000431 -0.000002756 -0.000000456 28 6 -0.000000384 -0.000002612 0.000000308 29 6 -0.000000244 -0.000002292 0.000000505 30 6 -0.000000184 -0.000001606 0.000000468 31 6 -0.000000426 -0.000003287 0.000000403 32 1 0.000000317 0.000002818 -0.000000685 33 1 0.000000333 0.000001835 0.000000802 34 1 0.000000101 0.000001001 -0.000000566 35 1 0.000000227 0.000001089 0.000001051 36 1 0.000000043 0.000000044 0.000000434 37 1 -0.000000232 -0.000000980 -0.000001388 38 1 -0.000000353 -0.000001896 -0.000001045 39 1 -0.000000465 -0.000002868 -0.000000670 40 1 -0.000000289 -0.000002394 0.000001105 41 1 -0.000000191 -0.000001473 0.000000729 42 1 0.000000179 0.000000846 0.000000439 43 1 0.000000006 0.000000806 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000045 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= 4.09D-12 DEPred=-2.69D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.96653642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96574 0.03426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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D55 -2.48407 -0.00000 -0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 0.00000 -0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 0.00000 -0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00490 D92 -3.13097 -0.00000 0.00000 0.00000 0.00000 -3.13097 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 0.00000 0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000026 0.000004 NO Predicted change in Energy=-9.517178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646292 5.301173 7.296617 2 9 0 -1.111839 7.921476 3.842680 3 9 0 3.888705 9.620251 3.883451 4 8 0 3.115049 5.624578 4.903693 5 1 0 3.257089 5.387645 3.965581 6 7 0 5.256367 7.457087 0.950235 7 7 0 4.349481 6.053180 2.457962 8 7 0 4.951252 7.088478 3.082107 9 7 0 2.054180 7.542687 8.479314 10 7 0 -0.390748 9.413253 15.446699 11 6 0 4.555708 6.320175 1.180934 12 6 0 5.483463 7.914688 2.169804 13 6 0 4.939470 7.173611 4.534505 14 6 0 3.539693 6.927051 5.063236 15 6 0 2.419476 8.005475 4.927339 16 6 0 1.063560 7.509405 4.595167 17 6 0 0.117164 8.360240 4.154961 18 6 0 0.345713 9.791559 4.256673 19 6 0 1.633362 10.180051 4.202794 20 6 0 2.658864 9.344525 4.365258 21 6 0 3.075375 7.577879 6.296567 22 6 0 2.296011 6.917896 7.364736 23 6 0 1.008603 5.522756 8.872117 24 6 0 1.323589 6.765068 9.351141 25 6 0 0.953258 7.318336 10.667591 26 6 0 0.296853 6.535688 11.627055 27 6 0 -0.052045 7.069609 12.857167 28 6 0 0.257848 8.404601 13.144285 29 6 0 0.916655 9.196142 12.197353 30 6 0 1.259881 8.651497 10.968971 31 6 0 -0.101456 8.963268 14.419636 32 1 0 4.187671 5.672922 0.398135 33 1 0 6.011227 8.818520 2.437673 34 1 0 0.834418 6.458606 4.722411 35 1 0 -0.485684 10.427546 4.555531 36 1 0 3.702624 8.371859 6.689589 37 1 0 0.444400 4.734145 9.347959 38 1 0 0.058379 5.498385 11.419132 39 1 0 -0.559534 6.460473 13.596496 40 1 0 1.154381 10.228861 12.426537 41 1 0 1.769580 9.255093 10.227637 42 1 0 5.325975 8.148574 4.820328 43 1 0 5.584691 6.391689 4.943942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138381 0.000000 3 F 5.944119 5.281376 0.000000 4 O 2.826292 4.926264 4.195812 0.000000 5 H 3.701074 5.052023 4.280262 0.977940 0.000000 6 N 7.612961 7.009703 3.892754 4.855219 4.167975 7 N 5.593329 5.935823 3.868892 2.772926 1.977163 8 N 5.646177 6.167125 2.860251 2.972005 2.558036 9 N 2.567008 5.627214 5.366909 4.194002 5.144413 10 N 9.353211 11.721716 12.331474 11.738809 12.701508 11 C 6.848697 6.462982 4.317290 4.051948 3.210963 12 C 6.916542 6.804158 2.896340 4.281137 3.816740 13 C 4.688316 6.136470 2.741172 2.421634 2.518682 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677573 3.695095 2.419884 2.480535 2.911977 16 C 3.537470 2.338462 3.597729 2.802921 3.116057 17 C 4.643934 1.341820 3.985708 4.126955 4.327969 18 C 5.576409 2.406877 3.566712 5.044957 5.287278 19 C 5.777142 3.573090 2.345619 4.841383 5.065562 20 C 5.095769 4.064032 1.349323 3.786294 4.021755 21 C 2.868060 4.865427 3.264340 2.399386 3.203692 22 C 1.743723 5.002549 4.686016 2.898315 3.849623 23 C 1.714043 5.961994 7.069034 4.493982 5.398892 24 C 2.543265 6.132841 6.680384 4.928473 5.885574 25 C 3.989073 7.155964 7.742107 6.384722 7.345212 26 C 4.700819 8.031271 9.076306 7.346833 8.293322 27 C 6.077123 9.116459 10.127332 8.681955 9.635334 28 C 6.764190 9.414315 10.021176 9.154206 10.116624 29 C 6.302409 8.691382 8.839339 8.413471 9.367196 30 C 4.985997 7.545993 7.619304 7.027907 7.980541 31 C 8.197741 10.676058 11.285575 10.585175 11.547821 32 H 7.361105 6.708628 5.274298 4.631728 3.697842 33 H 7.418472 7.315518 2.690381 4.966927 4.657326 34 H 2.936891 2.588790 4.475323 2.435106 2.754829 35 H 6.191816 2.679666 4.498744 6.012903 6.305315 36 H 3.745143 5.611309 3.076933 3.328997 4.065004 37 H 2.444191 6.548974 8.099267 5.260869 6.108050 38 H 4.422159 8.040113 9.404662 7.197924 8.111685 39 H 6.774815 9.878082 11.140658 9.474498 10.414994 40 H 7.130228 9.172915 8.990620 9.035309 9.972288 41 H 4.923369 7.130834 6.698711 6.582956 7.508874 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715432 6.956763 3.797976 2.586351 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613903 6.142408 0.000000 10 N 15.680049 14.229095 13.668382 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595478 13 C 3.609401 2.432177 1.454939 4.901288 12.349218 14 C 4.488283 2.864761 2.437915 3.775625 11.377428 15 C 4.915896 3.692452 3.264300 3.600575 10.978894 16 C 5.555888 4.181568 4.192932 4.008620 11.112848 17 C 6.123509 5.110268 5.112417 4.808373 11.352099 18 C 6.363711 5.765501 5.467837 5.080058 11.220613 19 C 5.578516 5.239543 4.671419 5.041965 11.450345 20 C 4.687411 4.162801 3.462841 4.531857 11.493615 21 C 5.775342 4.322376 3.753822 2.410076 9.955276 22 C 7.085214 5.388962 5.041856 1.300434 8.874886 23 C 9.194636 7.251496 7.177756 2.308169 7.766549 24 C 9.301659 7.561662 7.250195 1.377874 6.863502 25 C 10.628405 8.974016 8.577666 2.459861 5.388405 26 C 11.808481 10.036377 9.746032 3.743063 4.831445 27 C 13.042407 11.337990 10.981126 4.881145 3.508998 28 C 13.212790 11.681958 11.180682 5.072638 2.595990 29 C 12.180110 10.794362 10.188618 4.225126 3.509229 30 C 10.852353 9.419880 8.847139 2.838796 4.832690 31 C 14.573935 13.090496 12.553256 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168218 33 H 2.153087 3.226285 2.128824 7.333990 14.511160 34 H 5.897449 4.200924 4.476120 4.096019 11.191127 35 H 7.402225 6.849358 6.548330 5.492668 10.938708 36 H 6.015904 4.868404 4.027414 2.570605 9.722509 37 H 10.054412 8.028796 8.069417 3.351693 7.732151 38 H 11.851303 9.951076 9.796662 4.099381 5.634643 39 H 13.955137 12.179132 11.887621 5.847071 3.488646 40 H 12.498580 11.270202 10.563929 4.858573 3.489129 41 H 10.072770 8.790676 8.116394 2.463730 5.650720 42 H 3.931999 3.305297 2.070177 4.945697 12.132604 43 H 4.146392 2.796503 2.086430 5.127198 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622929 1.516484 0.000000 15 C 4.630257 4.123138 2.682664 1.560882 0.000000 16 C 5.026564 5.057883 3.890901 2.586398 1.481530 17 C 5.719036 5.739036 4.980640 3.820039 2.454193 18 C 6.263764 5.854413 5.294662 4.365485 2.817868 19 C 5.707047 4.907973 4.480967 3.867359 2.423164 20 C 4.783788 3.852637 3.153200 2.665935 1.471834 21 C 5.472011 4.789833 2.596756 1.469787 1.577285 22 C 6.610818 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082097 4.783935 4.869879 24 C 8.797546 8.378412 6.036678 4.829440 4.723304 25 C 10.196599 9.648356 7.316117 6.184783 5.964264 26 C 11.282984 10.873921 8.500888 7.331637 7.179972 27 C 12.574874 12.065477 9.705294 8.582905 8.358614 28 C 12.881700 12.164962 9.877309 8.846300 8.505888 29 C 11.953049 11.092773 8.887795 7.932511 7.518594 30 C 10.587880 9.788098 7.558165 6.561171 6.185735 31 C 14.280698 13.503674 11.239644 10.244333 9.867936 32 H 1.080353 3.137420 4.463947 4.874000 5.392681 33 H 3.152722 1.080370 2.872472 4.071820 4.445240 34 H 5.138990 5.499963 4.171089 2.766606 2.224232 35 H 7.326257 6.901947 6.326202 5.358628 3.800608 36 H 5.939902 4.879431 2.758617 2.181522 2.210482 37 H 9.280013 9.329197 7.023246 5.722633 5.843322 38 H 11.212582 10.991821 8.604040 7.386342 7.348718 39 H 13.428759 13.007761 10.623902 9.478285 9.296010 40 H 12.381859 11.370880 9.270685 8.414859 7.923501 41 H 9.910555 8.973198 6.840506 5.934991 5.484256 42 H 4.145062 2.665480 1.087030 2.177596 2.911987 43 H 3.901814 3.166325 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650372 22 C 3.088581 4.138887 4.660650 4.591148 3.875185 23 C 4.716152 5.576516 6.321742 6.624447 6.135231 24 C 4.820886 5.567793 6.005789 6.185754 5.770233 25 C 6.076430 6.648230 6.898247 7.102504 6.836223 26 C 7.140267 7.693728 8.057643 8.377786 8.136483 27 C 8.348571 8.799019 9.029713 9.349525 9.199826 28 C 8.633537 8.990534 8.995612 9.219248 9.149845 29 C 7.788446 8.125145 7.983414 8.086700 8.024901 30 C 6.478293 6.915299 6.869526 6.946734 6.785755 31 C 9.999558 10.284696 10.206461 10.434271 10.433372 32 H 5.545072 6.156659 6.827308 6.427607 5.617471 33 H 5.554095 6.156223 6.029397 4.912751 3.902641 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382178 3.706151 2.727275 37 H 5.538452 6.342151 7.176933 7.585793 7.140502 38 H 7.184781 7.807807 8.355521 8.744948 8.444670 39 H 9.206444 9.654512 9.957304 10.338554 10.192723 40 H 8.290599 8.543215 8.221426 8.237824 8.248014 41 H 5.938906 6.356778 6.161786 6.096953 5.930120 42 H 4.315948 5.255400 5.274478 4.259535 2.958186 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723354 3.020315 2.507306 1.401420 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955745 3.765187 2.422327 30 C 5.126406 4.131518 3.774779 2.485969 1.400774 31 C 8.831524 7.726771 6.621504 5.705477 4.230374 32 H 6.297425 7.325427 9.051928 9.463196 10.891765 33 H 5.004946 6.456869 8.791495 8.601550 9.775744 34 H 2.958484 3.054355 4.257489 4.664585 6.008196 35 H 4.881901 5.286502 6.702445 6.299610 7.006784 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298193 4.843566 2.718604 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949421 6.155293 5.899370 4.635142 3.406684 41 H 4.468944 3.733071 4.043125 2.677196 2.147317 42 H 2.751395 4.143581 6.477006 6.201730 7.348499 43 H 3.087605 4.117348 6.093126 6.141646 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234553 13.615063 12.741043 11.366021 33 H 11.059392 12.181454 12.161589 11.015835 9.766588 34 H 6.925967 8.205693 8.662984 7.960881 6.633950 35 H 8.109585 8.965542 8.855047 7.866407 6.879939 36 H 6.272908 7.337057 7.316465 6.227081 4.935413 37 H 2.908884 4.244454 5.283857 5.315213 4.317214 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615393 9.730264 9.748832 8.657944 7.388630 43 H 8.523260 9.739173 9.983621 9.070143 7.753172 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059093 5.528198 6.130952 0.000000 35 H 9.979594 7.856885 7.020267 4.186049 0.000000 36 H 8.635648 6.863084 4.858801 3.969500 5.130495 37 H 6.626111 9.746422 9.768508 4.951927 7.499816 38 H 4.586282 11.770467 11.275031 6.809577 8.467683 39 H 2.674206 14.048236 13.162623 8.982900 9.873306 40 H 2.674191 13.215138 11.196224 8.583167 8.042513 41 H 4.599868 10.737701 8.880637 6.245189 6.215598 42 H 11.057461 5.194264 2.568160 4.799964 6.248137 43 H 11.346103 4.809642 3.514659 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626157 2.241168 0.000000 39 H 8.338151 4.694482 2.459338 0.000000 40 H 6.546340 6.338266 4.959182 4.301983 0.000000 41 H 4.127293 4.792589 4.296595 4.958214 2.482308 42 H 2.485812 7.482482 8.849592 10.700936 8.920997 43 H 3.241995 6.968889 8.559568 10.612395 9.504775 41 42 43 41 H 0.000000 42 H 6.565921 0.000000 43 H 7.118398 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966367587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000026 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3275 1784. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000109 -0.000000055 -0.000001015 2 9 0.000000020 0.000001373 -0.000000106 3 9 0.000000186 0.000001309 0.000001059 4 8 0.000000073 0.000001007 -0.000000898 5 1 0.000000136 0.000001233 -0.000000913 6 7 0.000000434 0.000002533 0.000000011 7 7 0.000000285 0.000001886 -0.000000548 8 7 0.000000242 0.000001577 -0.000000092 9 7 0.000000009 -0.000000757 -0.000000095 10 7 -0.000000456 -0.000003720 0.000000672 11 6 0.000000328 0.000002388 -0.000000321 12 6 0.000000241 0.000002058 0.000000484 13 6 -0.000000005 0.000001015 0.000000061 14 6 0.000000190 0.000000776 -0.000000152 15 6 -0.000000048 0.000000760 0.000000387 16 6 0.000000158 0.000001079 -0.000000113 17 6 0.000000553 0.000001275 0.000000219 18 6 0.000000109 0.000001264 0.000000858 19 6 0.000000147 0.000001280 0.000001072 20 6 0.000000494 0.000001014 0.000000752 21 6 -0.000000032 0.000000267 0.000000035 22 6 0.000000012 -0.000000199 -0.000000405 23 6 -0.000000229 -0.000000822 -0.000001000 24 6 -0.000000238 -0.000001067 -0.000000327 25 6 -0.000000267 -0.000001606 -0.000000172 26 6 -0.000000351 -0.000002009 -0.000000616 27 6 -0.000000370 -0.000002308 -0.000000292 28 6 -0.000000385 -0.000002705 0.000000273 29 6 -0.000000378 -0.000002388 0.000000855 30 6 -0.000000246 -0.000001821 0.000000410 31 6 -0.000000410 -0.000003330 0.000000233 32 1 0.000000433 0.000002803 -0.000000729 33 1 0.000000304 0.000001885 0.000000784 34 1 0.000000116 0.000001070 -0.000000609 35 1 0.000000277 0.000001138 0.000001091 36 1 0.000000015 0.000000036 0.000000429 37 1 -0.000000276 -0.000001070 -0.000001365 38 1 -0.000000386 -0.000001951 -0.000001091 39 1 -0.000000476 -0.000002879 -0.000000709 40 1 -0.000000244 -0.000002452 0.000001088 41 1 -0.000000129 -0.000001439 0.000000685 42 1 0.000000137 0.000000803 0.000000447 43 1 0.000000137 0.000000750 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000083 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.09D-11 DEPred=-9.52D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.54779998D-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: 0.09741 0.90259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 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-0.00000 -0.00000 0.00000 -0.00000 0.01193 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13097 -0.00000 -0.00000 -0.00000 -0.00000 -3.13097 D93 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13346 -0.00000 -0.00000 0.00000 0.00000 3.13346 D100 -0.00539 -0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.212324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646285 5.301177 7.296615 2 9 0 -1.111840 7.921471 3.842670 3 9 0 3.888701 9.620253 3.883449 4 8 0 3.115049 5.624580 4.903693 5 1 0 3.257092 5.387645 3.965582 6 7 0 5.256372 7.457085 0.950238 7 7 0 4.349489 6.053178 2.457966 8 7 0 4.951254 7.088479 3.082110 9 7 0 2.054177 7.542688 8.479314 10 7 0 -0.390735 9.413249 15.446706 11 6 0 4.555717 6.320171 1.180938 12 6 0 5.483464 7.914690 2.169807 13 6 0 4.939468 7.173615 4.534508 14 6 0 3.539690 6.927053 5.063236 15 6 0 2.419472 8.005476 4.927337 16 6 0 1.063558 7.509403 4.595162 17 6 0 0.117161 8.360236 4.154954 18 6 0 0.345708 9.791556 4.256665 19 6 0 1.633357 10.180050 4.202787 20 6 0 2.658860 9.344525 4.365254 21 6 0 3.075370 7.577882 6.296566 22 6 0 2.296006 6.917899 7.364735 23 6 0 1.008597 5.522759 8.872115 24 6 0 1.323585 6.765070 9.351141 25 6 0 0.953257 7.318336 10.667592 26 6 0 0.296846 6.535690 11.627053 27 6 0 -0.052048 7.069610 12.857167 28 6 0 0.257855 8.404599 13.144289 29 6 0 0.916666 9.196138 12.197359 30 6 0 1.259889 8.651495 10.968975 31 6 0 -0.101446 8.963264 14.419641 32 1 0 4.187686 5.672914 0.398139 33 1 0 6.011223 8.818525 2.437674 34 1 0 0.834418 6.458604 4.722406 35 1 0 -0.485691 10.427542 4.555521 36 1 0 3.702617 8.371863 6.689588 37 1 0 0.444394 4.734147 9.347957 38 1 0 0.058365 5.498389 11.419127 39 1 0 -0.559541 6.460475 13.596494 40 1 0 1.154399 10.228855 12.426546 41 1 0 1.769592 9.255090 10.227644 42 1 0 5.325971 8.148579 4.820330 43 1 0 5.584691 6.391695 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944119 5.281376 0.000000 4 O 2.826293 4.926263 4.195812 0.000000 5 H 3.701075 5.052024 4.280262 0.977940 0.000000 6 N 7.612960 7.009703 3.892756 4.855218 4.167973 7 N 5.593330 5.935827 3.868896 2.772926 1.977163 8 N 5.646177 6.167125 2.860252 2.972005 2.558035 9 N 2.567007 5.627221 5.366910 4.194002 5.144413 10 N 9.353211 11.721734 12.331477 11.738809 12.701509 11 C 6.848697 6.462986 4.317293 4.051948 3.210962 12 C 6.916542 6.804157 2.896340 4.281136 3.816739 13 C 4.688317 6.136469 2.741172 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911670 15 C 3.677572 3.695095 2.419884 2.480535 2.911978 16 C 3.537468 2.338462 3.597729 2.802920 3.116058 17 C 4.643931 1.341820 3.985708 4.126955 4.327970 18 C 5.576406 2.406877 3.566712 5.044957 5.287279 19 C 5.777140 3.573090 2.345619 4.841383 5.065563 20 C 5.095768 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865427 3.264340 2.399386 3.203692 22 C 1.743723 5.002551 4.686016 2.898315 3.849624 23 C 1.714043 5.961996 7.069034 4.493982 5.398893 24 C 2.543265 6.132847 6.680384 4.928473 5.885575 25 C 3.989073 7.155973 7.742108 6.384722 7.345213 26 C 4.700819 8.031277 9.076307 7.346833 8.293322 27 C 6.077123 9.116467 10.127333 8.681955 9.635335 28 C 6.764190 9.414330 10.021178 9.154206 10.116625 29 C 6.302409 8.691401 8.839342 8.413470 9.367196 30 C 4.985997 7.546010 7.619306 7.027907 7.980542 31 C 8.197741 10.676074 11.285577 10.585174 11.547821 32 H 7.361106 6.708634 5.274302 4.631728 3.697842 33 H 7.418472 7.315514 2.690378 4.966926 4.657325 34 H 2.936889 2.588790 4.475323 2.435106 2.754830 35 H 6.191812 2.679667 4.498744 6.012902 6.305316 36 H 3.745143 5.611309 3.076933 3.328997 4.065004 37 H 2.444191 6.548975 8.099267 5.260869 6.108051 38 H 4.422159 8.040112 9.404662 7.197924 8.111686 39 H 6.774815 9.878088 11.140659 9.474498 10.414994 40 H 7.130228 9.172938 8.990623 9.035309 9.972288 41 H 4.923369 7.130854 6.698714 6.582956 7.508875 42 H 5.270652 6.515582 2.260379 3.356441 3.554379 43 H 4.715434 6.956763 3.797976 2.586352 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142407 0.000000 10 N 15.680050 14.229096 13.668380 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412549 12 C 1.322241 2.198673 1.340958 7.190846 14.595477 13 C 3.609401 2.432177 1.454939 4.901287 12.349214 14 C 4.488282 2.864763 2.437915 3.775625 11.377427 15 C 4.915897 3.692455 3.264301 3.600577 10.978899 16 C 5.555888 4.181572 4.192932 4.008624 11.112857 17 C 6.123510 5.110273 5.112417 4.808379 11.352112 18 C 6.363712 5.765506 5.467838 5.080063 11.220628 19 C 5.578517 5.239547 4.671420 5.041969 11.450355 20 C 4.687412 4.162805 3.462842 4.531859 11.493621 21 C 5.775342 4.322378 3.753822 2.410075 9.955276 22 C 7.085214 5.388963 5.041856 1.300434 8.874886 23 C 9.194636 7.251497 7.177756 2.308169 7.766549 24 C 9.301659 7.561663 7.250194 1.377874 6.863502 25 C 10.628406 8.974017 8.577665 2.459861 5.388405 26 C 11.808482 10.036378 9.746032 3.743063 4.831445 27 C 13.042408 11.337991 10.981125 4.881146 3.508998 28 C 13.212791 11.681959 11.180681 5.072638 2.595990 29 C 12.180110 10.794362 10.188616 4.225126 3.509229 30 C 10.852354 9.419881 8.847137 2.838796 4.832690 31 C 14.573936 13.090497 12.553255 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168222 33 H 2.153087 3.226285 2.128824 7.333988 14.511156 34 H 5.897448 4.200927 4.476120 4.096024 11.191136 35 H 7.402227 6.849362 6.548331 5.492674 10.938726 36 H 6.015904 4.868405 4.027414 2.570604 9.722506 37 H 10.054412 8.028797 8.069418 3.351693 7.732151 38 H 11.851303 9.951077 9.796662 4.099381 5.634643 39 H 13.955137 12.179133 11.887620 5.847071 3.488646 40 H 12.498581 11.270203 10.563927 4.858573 3.489129 41 H 10.072771 8.790677 8.116392 2.463730 5.650720 42 H 3.931999 3.305297 2.070177 4.945695 12.132600 43 H 4.146392 2.796502 2.086430 5.127195 12.455658 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630259 4.123137 2.682664 1.560882 0.000000 16 C 5.026567 5.057882 3.890901 2.586398 1.481530 17 C 5.719040 5.739035 4.980640 3.820039 2.454193 18 C 6.263768 5.854412 5.294662 4.365485 2.817868 19 C 5.707051 4.907972 4.480967 3.867359 2.423164 20 C 4.783791 3.852636 3.153200 2.665935 1.471834 21 C 5.472012 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671887 23 C 8.507181 8.406349 6.082097 4.783935 4.869880 24 C 8.797547 8.378411 6.036677 4.829440 4.723306 25 C 10.196600 9.648355 7.316115 6.184783 5.964266 26 C 11.282985 10.873921 8.500887 7.331637 7.179973 27 C 12.574875 12.065476 9.705292 8.582905 8.358616 28 C 12.881702 12.164961 9.877305 8.846299 8.505892 29 C 11.953051 11.092771 8.887791 7.932510 7.518599 30 C 10.587882 9.788097 7.558161 6.561170 6.185739 31 C 14.280700 13.503673 11.239640 10.244333 9.867940 32 H 1.080353 3.137420 4.463947 4.874002 5.392685 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138992 5.499962 4.171089 2.766606 2.224232 35 H 7.326261 6.901946 6.326202 5.358628 3.800608 36 H 5.939903 4.879431 2.758617 2.181522 2.210482 37 H 9.280014 9.329197 7.023246 5.722633 5.843322 38 H 11.212583 10.991821 8.604041 7.386343 7.348718 39 H 13.428760 13.007760 10.623900 9.478285 9.296012 40 H 12.381861 11.370878 9.270680 8.414858 7.923507 41 H 9.910557 8.973196 6.840500 5.934990 5.484263 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650372 22 C 3.088582 4.138889 4.660651 4.591149 3.875186 23 C 4.716153 5.576517 6.321743 6.624448 6.135231 24 C 4.820890 5.567798 6.005793 6.185757 5.770235 25 C 6.076435 6.648237 6.898255 7.102509 6.836226 26 C 7.140270 7.693733 8.057647 8.377789 8.136485 27 C 8.348575 8.799026 9.029720 9.349530 9.199828 28 C 8.633545 8.990546 8.995623 9.219257 9.149850 29 C 7.788456 8.125160 7.983430 8.086712 8.024907 30 C 6.478303 6.915313 6.869540 6.946745 6.785761 31 C 9.999567 10.284709 10.206474 10.434281 10.433377 32 H 5.545076 6.156665 6.827314 6.427613 5.617476 33 H 5.554092 6.156220 6.029393 4.912747 3.902637 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382178 3.706151 2.727275 37 H 5.538453 6.342151 7.176934 7.585793 7.140502 38 H 7.184781 7.807806 8.355520 8.744947 8.444670 39 H 9.206447 9.654517 9.957308 10.338557 10.192725 40 H 8.290612 8.543233 8.221446 8.237839 8.248022 41 H 5.938919 6.356796 6.161805 6.096967 5.930127 42 H 4.315948 5.255399 5.274478 4.259534 2.958186 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723354 3.020315 2.507306 1.401420 27 C 7.285641 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726771 6.621504 5.705477 4.230374 32 H 6.297427 7.325428 9.051929 9.463198 10.891767 33 H 5.004944 6.456868 8.791494 8.601549 9.775741 34 H 2.958484 3.054357 4.257491 4.664589 6.008202 35 H 4.881900 5.286503 6.702446 6.299615 7.006792 36 H 1.085501 2.132696 4.487601 3.914772 4.949082 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298194 4.843567 2.718603 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949421 6.155292 5.899371 4.635142 3.406684 41 H 4.468944 3.733071 4.043125 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201728 7.348496 43 H 3.087605 4.117347 6.093126 6.141643 7.420845 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915180 13.234556 13.615066 12.741047 11.366025 33 H 11.059390 12.181452 12.161586 11.015832 9.766584 34 H 6.925971 8.205698 8.662992 7.960891 6.633960 35 H 8.109590 8.965550 8.855061 7.866426 6.879956 36 H 6.272908 7.337057 7.316463 6.227078 4.935410 37 H 2.908884 4.244454 5.283858 5.315214 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615392 9.730262 9.748828 8.657939 7.388625 43 H 8.523258 9.739170 9.983615 9.070134 7.753165 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059102 5.528200 6.130949 0.000000 35 H 9.979611 7.856892 7.020263 4.186049 0.000000 36 H 8.635646 6.863085 4.858800 3.969500 5.130495 37 H 6.626112 9.746423 9.768507 4.951928 7.499816 38 H 4.586282 11.770468 11.275030 6.809577 8.467682 39 H 2.674206 14.048238 13.162621 8.982904 9.873311 40 H 2.674191 13.215143 11.196219 8.583178 8.042537 41 H 4.599868 10.737706 8.880633 6.245200 6.215620 42 H 11.057456 5.194264 2.568160 4.799964 6.248136 43 H 11.346096 4.809641 3.514660 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626158 2.241167 0.000000 39 H 8.338150 4.694482 2.459338 0.000000 40 H 6.546337 6.338267 4.959182 4.301983 0.000000 41 H 4.127289 4.792590 4.296595 4.958214 2.482308 42 H 2.485811 7.482482 8.849593 10.700935 8.920991 43 H 3.241994 6.968889 8.559569 10.612392 9.504765 41 42 43 41 H 0.000000 42 H 6.565915 0.000000 43 H 7.118388 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963716255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2466 1668. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000088 -0.000000152 -0.000001017 2 9 0.000000128 0.000001424 -0.000000053 3 9 0.000000241 0.000001289 0.000001021 4 8 0.000000063 0.000000925 -0.000000868 5 1 0.000000114 0.000001267 -0.000000909 6 7 0.000000390 0.000002543 0.000000046 7 7 0.000000210 0.000001929 -0.000000519 8 7 0.000000296 0.000001536 -0.000000074 9 7 -0.000000120 -0.000000712 -0.000000009 10 7 -0.000000513 -0.000003702 0.000000617 11 6 0.000000296 0.000002487 -0.000000373 12 6 0.000000312 0.000001983 0.000000435 13 6 0.000000077 0.000001005 0.000000023 14 6 0.000000182 0.000000759 -0.000000195 15 6 0.000000071 0.000000806 0.000000308 16 6 0.000000138 0.000001043 -0.000000132 17 6 0.000000349 0.000001314 0.000000187 18 6 0.000000216 0.000001268 0.000000874 19 6 0.000000199 0.000001196 0.000001132 20 6 0.000000298 0.000001123 0.000000727 21 6 0.000000015 0.000000271 0.000000038 22 6 -0.000000014 -0.000000229 -0.000000333 23 6 -0.000000188 -0.000000797 -0.000000965 24 6 -0.000000199 -0.000001051 -0.000000404 25 6 -0.000000254 -0.000001620 -0.000000172 26 6 -0.000000291 -0.000002015 -0.000000632 27 6 -0.000000392 -0.000002519 -0.000000349 28 6 -0.000000386 -0.000002725 0.000000190 29 6 -0.000000331 -0.000002281 0.000000677 30 6 -0.000000255 -0.000001840 0.000000381 31 6 -0.000000437 -0.000003242 0.000000506 32 1 0.000000377 0.000002826 -0.000000720 33 1 0.000000344 0.000001858 0.000000790 34 1 0.000000110 0.000001016 -0.000000593 35 1 0.000000261 0.000001124 0.000001093 36 1 0.000000036 0.000000055 0.000000443 37 1 -0.000000253 -0.000001049 -0.000001383 38 1 -0.000000345 -0.000001939 -0.000001059 39 1 -0.000000465 -0.000002880 -0.000000670 40 1 -0.000000292 -0.000002414 0.000001097 41 1 -0.000000164 -0.000001442 0.000000704 42 1 0.000000145 0.000000813 0.000000453 43 1 0.000000117 0.000000750 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000028 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.96D-11 DEPred=-1.21D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.97691059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61379 0.38621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 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0.00000 3.06664 D55 -2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 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0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13097 0.00000 0.00000 0.00000 0.00000 -3.13097 D93 3.13649 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13346 0.00000 -0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000011 0.000004 NO Predicted change in Energy=-6.285724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646266 5.301185 7.296608 2 9 0 -1.111843 7.921467 3.842654 3 9 0 3.888695 9.620255 3.883444 4 8 0 3.115046 5.624583 4.903692 5 1 0 3.257096 5.387646 3.965583 6 7 0 5.256385 7.457078 0.950244 7 7 0 4.349504 6.053171 2.457972 8 7 0 4.951258 7.088479 3.082116 9 7 0 2.054172 7.542690 8.479313 10 7 0 -0.390711 9.413239 15.446719 11 6 0 4.555738 6.320160 1.180944 12 6 0 5.483467 7.914690 2.169812 13 6 0 4.939464 7.173620 4.534513 14 6 0 3.539685 6.927057 5.063236 15 6 0 2.419466 8.005478 4.927332 16 6 0 1.063554 7.509403 4.595153 17 6 0 0.117157 8.360235 4.154941 18 6 0 0.345701 9.791555 4.256653 19 6 0 1.633349 10.180050 4.202778 20 6 0 2.658853 9.344527 4.365248 21 6 0 3.075359 7.577887 6.296563 22 6 0 2.295995 6.917903 7.364732 23 6 0 1.008582 5.522766 8.872110 24 6 0 1.323578 6.765073 9.351139 25 6 0 0.953255 7.318337 10.667593 26 6 0 0.296845 6.535690 11.627054 27 6 0 -0.052043 7.069608 12.857171 28 6 0 0.257866 8.404595 13.144297 29 6 0 0.916677 9.196135 12.197367 30 6 0 1.259894 8.651494 10.968980 31 6 0 -0.101427 8.963257 14.419652 32 1 0 4.187716 5.672898 0.398146 33 1 0 6.011218 8.818530 2.437679 34 1 0 0.834414 6.458604 4.722395 35 1 0 -0.485699 10.427540 4.555508 36 1 0 3.702605 8.371869 6.689586 37 1 0 0.444375 4.734155 9.347950 38 1 0 0.058360 5.498391 11.419126 39 1 0 -0.559536 6.460472 13.596498 40 1 0 1.154415 10.228849 12.426556 41 1 0 1.769596 9.255089 10.227648 42 1 0 5.325963 8.148586 4.820334 43 1 0 5.584688 6.391704 4.943959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138370 0.000000 3 F 5.944118 5.281375 0.000000 4 O 2.826296 4.926263 4.195811 0.000000 5 H 3.701078 5.052028 4.280262 0.977940 0.000000 6 N 7.612961 7.009709 3.892759 4.855217 4.167971 7 N 5.593333 5.935839 3.868903 2.772927 1.977162 8 N 5.646180 6.167129 2.860255 2.972004 2.558033 9 N 2.567007 5.627232 5.366914 4.194002 5.144415 10 N 9.353211 11.721764 12.331483 11.738809 12.701511 11 C 6.848700 6.462999 4.317300 4.051947 3.210961 12 C 6.916543 6.804158 2.896340 4.281134 3.816736 13 C 4.688320 6.136470 2.741173 2.421634 2.518680 14 C 3.349097 4.910742 2.960917 1.379207 1.911671 15 C 3.677569 3.695095 2.419884 2.480534 2.911981 16 C 3.537463 2.338462 3.597728 2.802920 3.116061 17 C 4.643924 1.341820 3.985707 4.126954 4.327974 18 C 5.576399 2.406877 3.566712 5.044956 5.287283 19 C 5.777134 3.573090 2.345619 4.841382 5.065565 20 C 5.095765 4.064032 1.349322 3.786293 4.021758 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002553 4.686018 2.898316 3.849625 23 C 1.714043 5.961996 7.069035 4.493984 5.398896 24 C 2.543265 6.132857 6.680388 4.928474 5.885577 25 C 3.989073 7.155990 7.742112 6.384723 7.345215 26 C 4.700819 8.031293 9.076311 7.346834 8.293324 27 C 6.077123 9.116488 10.127338 8.681956 9.635337 28 C 6.764190 9.414355 10.021184 9.154206 10.116627 29 C 6.302409 8.691427 8.839348 8.413471 9.367199 30 C 4.985997 7.546032 7.619311 7.027908 7.980544 31 C 8.197741 10.676102 11.285583 10.585175 11.547823 32 H 7.361109 6.708653 5.274310 4.631728 3.697841 33 H 7.418471 7.315509 2.690373 4.966924 4.657322 34 H 2.936886 2.588790 4.475322 2.435105 2.754832 35 H 6.191803 2.679668 4.498744 6.012901 6.305320 36 H 3.745144 5.611309 3.076935 3.328997 4.065004 37 H 2.444191 6.548974 8.099268 5.260872 6.108054 38 H 4.422159 8.040124 9.404665 7.197925 8.111688 39 H 6.774815 9.878108 11.140664 9.474499 10.414996 40 H 7.130228 9.172966 8.990630 9.035309 9.972290 41 H 4.923369 7.130876 6.698720 6.582956 7.508877 42 H 5.270655 6.515581 2.260379 3.356441 3.554378 43 H 4.715438 6.956764 3.797977 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142407 0.000000 10 N 15.680052 14.229098 13.668378 7.617161 0.000000 11 C 1.355254 1.320839 2.088349 7.811441 15.412554 12 C 1.322241 2.198673 1.340958 7.190845 14.595474 13 C 3.609401 2.432177 1.454939 4.901283 12.349206 14 C 4.488283 2.864765 2.437915 3.775625 11.377427 15 C 4.915901 3.692464 3.264304 3.600581 10.978906 16 C 5.555892 4.181581 4.192935 4.008633 11.112874 17 C 6.123516 5.110285 5.112421 4.808389 11.352136 18 C 6.363721 5.765519 5.467844 5.080071 11.220650 19 C 5.578525 5.239559 4.671425 5.041975 11.450372 20 C 4.687418 4.162815 3.462846 4.531864 11.493631 21 C 5.775344 4.322381 3.753823 2.410075 9.955276 22 C 7.085215 5.388966 5.041857 1.300434 8.874886 23 C 9.194638 7.251500 7.177757 2.308169 7.766549 24 C 9.301661 7.561666 7.250194 1.377874 6.863502 25 C 10.628408 8.974019 8.577664 2.459861 5.388405 26 C 11.808483 10.036381 9.746031 3.743063 4.831445 27 C 13.042410 11.337993 10.981124 4.881145 3.508997 28 C 13.212793 11.681962 11.180679 5.072639 2.595990 29 C 12.180113 10.794366 10.188614 4.225126 3.509229 30 C 10.852357 9.419885 8.847136 2.838796 4.832690 31 C 14.573938 13.090499 12.553252 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168231 33 H 2.153088 3.226285 2.128824 7.333984 14.511150 34 H 5.897449 4.200933 4.476121 4.096034 11.191154 35 H 7.402236 6.849376 6.548337 5.492681 10.938752 36 H 6.015906 4.868408 4.027414 2.570602 9.722503 37 H 10.054413 8.028800 8.069419 3.351693 7.732152 38 H 11.851304 9.951079 9.796661 4.099381 5.634643 39 H 13.955139 12.179135 11.887619 5.847071 3.488646 40 H 12.498584 11.270206 10.563925 4.858573 3.489128 41 H 10.072774 8.790681 8.116391 2.463730 5.650720 42 H 3.931999 3.305297 2.070177 4.945691 12.132591 43 H 4.146392 2.796500 2.086430 5.127187 12.455642 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058679 3.622928 1.516484 0.000000 15 C 4.630267 4.123137 2.682664 1.560882 0.000000 16 C 5.026576 5.057882 3.890901 2.586398 1.481530 17 C 5.719053 5.739036 4.980640 3.820039 2.454193 18 C 6.263783 5.854415 5.294663 4.365485 2.817868 19 C 5.707064 4.907974 4.480967 3.867359 2.423163 20 C 4.783801 3.852637 3.153201 2.665935 1.471835 21 C 5.472015 4.789832 2.596755 1.469787 1.577284 22 C 6.610822 6.175820 3.881167 2.616053 2.671888 23 C 8.507185 8.406349 6.082097 4.783936 4.869880 24 C 8.797551 8.378411 6.036674 4.829440 4.723309 25 C 10.196604 9.648354 7.316110 6.184783 5.964271 26 C 11.282989 10.873919 8.500883 7.331637 7.179977 27 C 12.574879 12.065474 9.705287 8.582905 8.358621 28 C 12.881707 12.164959 9.877299 8.846299 8.505899 29 C 11.953056 11.092769 8.887784 7.932510 7.518606 30 C 10.587887 9.788095 7.558155 6.561170 6.185746 31 C 14.280705 13.503670 11.239633 10.244332 9.867947 32 H 1.080353 3.137420 4.463947 4.874004 5.392695 33 H 3.152722 1.080370 2.872472 4.071817 4.445235 34 H 5.138997 5.499960 4.171089 2.766606 2.224232 35 H 7.326277 6.901949 6.326202 5.358627 3.800608 36 H 5.939906 4.879430 2.758615 2.181522 2.210481 37 H 9.280016 9.329197 7.023247 5.722634 5.843321 38 H 11.212586 10.991820 8.604038 7.386343 7.348721 39 H 13.428763 13.007758 10.623895 9.478285 9.296017 40 H 12.381867 11.370876 9.270672 8.414858 7.923515 41 H 9.910562 8.973195 6.840494 5.934990 5.484270 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901812 3.166326 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734913 4.063569 3.637936 2.650372 22 C 3.088584 4.138890 4.660652 4.591149 3.875187 23 C 4.716155 5.576518 6.321742 6.624446 6.135231 24 C 4.820897 5.567806 6.005799 6.185761 5.770239 25 C 6.076447 6.648251 6.898266 7.102517 6.836232 26 C 7.140280 7.693746 8.057658 8.377796 8.136491 27 C 8.348588 8.799042 9.029734 9.349540 9.199835 28 C 8.633560 8.990566 8.995642 9.219270 9.149859 29 C 7.788472 8.125181 7.983450 8.086727 8.024917 30 C 6.478317 6.915331 6.869557 6.946757 6.785769 31 C 9.999583 10.284731 10.206495 10.434296 10.433387 32 H 5.545088 6.156683 6.827334 6.427631 5.617488 33 H 5.554088 6.156215 6.029389 4.912743 3.902633 34 H 1.082993 2.110133 3.400635 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706150 2.727275 37 H 5.538454 6.342150 7.176931 7.585791 7.140502 38 H 7.184789 7.807816 8.355527 8.744952 8.444674 39 H 9.206459 9.654533 9.957322 10.338567 10.192732 40 H 8.290628 8.543256 8.221469 8.237856 8.248033 41 H 5.938933 6.356815 6.161823 6.096981 5.930137 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613840 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723355 3.020315 2.507306 1.401419 27 C 7.285641 5.975214 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955746 3.765187 2.422327 30 C 5.126405 4.131518 3.774779 2.485969 1.400774 31 C 8.831523 7.726772 6.621504 5.705477 4.230374 32 H 6.297431 7.325433 9.051934 9.463204 10.891774 33 H 5.004942 6.456866 8.791492 8.601546 9.775738 34 H 2.958485 3.054361 4.257495 4.664599 6.008215 35 H 4.881898 5.286502 6.702443 6.299621 7.006804 36 H 1.085501 2.132695 4.487601 3.914771 4.949080 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298193 4.843567 2.718603 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949420 6.155293 5.899371 4.635142 3.406684 41 H 4.468944 3.733071 4.043126 2.677196 2.147317 42 H 2.751394 4.143579 6.477006 6.201725 7.348491 43 H 3.087603 4.117345 6.093125 6.141637 7.420836 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915186 13.234563 13.615074 12.741056 11.366033 33 H 11.059387 12.181448 12.161581 11.015827 9.766580 34 H 6.925983 8.205712 8.663009 7.960908 6.633975 35 H 8.109601 8.965565 8.855082 7.866449 6.879975 36 H 6.272905 7.337054 7.316460 6.227075 4.935407 37 H 2.908884 4.244455 5.283858 5.315214 4.317215 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615388 9.730256 9.748821 8.657932 7.388619 43 H 8.523249 9.739158 9.983602 9.070120 7.753152 31 32 33 34 35 31 C 0.000000 32 H 15.027503 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059119 5.528209 6.130944 0.000000 35 H 9.979635 7.856913 7.020259 4.186049 0.000000 36 H 8.635642 6.863089 4.858798 3.969501 5.130493 37 H 6.626112 9.746427 9.768506 4.951931 7.499811 38 H 4.586282 11.770473 11.275027 6.809587 8.467689 39 H 2.674206 14.048244 13.162617 8.982917 9.873326 40 H 2.674191 13.215152 11.196213 8.583196 8.042564 41 H 4.599868 10.737714 8.880628 6.245215 6.215639 42 H 11.057448 5.194264 2.568159 4.799963 6.248134 43 H 11.346081 4.809639 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626156 2.241168 0.000000 39 H 8.338148 4.694482 2.459338 0.000000 40 H 6.546333 6.338267 4.959182 4.301983 0.000000 41 H 4.127285 4.792590 4.296595 4.958214 2.482308 42 H 2.485810 7.482483 8.849590 10.700929 8.920982 43 H 3.241991 6.968889 8.559562 10.612382 9.504749 41 42 43 41 H 0.000000 42 H 6.565908 0.000000 43 H 7.118376 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277742 0.0637778 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3957633622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000015 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2735 1274. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2477 1743. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000207 -0.000001067 2 9 0.000000320 0.000001506 -0.000000048 3 9 0.000000280 0.000001263 0.000000986 4 8 0.000000075 0.000000727 -0.000000765 5 1 0.000000111 0.000001298 -0.000000878 6 7 0.000000356 0.000002558 0.000000208 7 7 0.000000221 0.000001916 -0.000000506 8 7 0.000000212 0.000001610 -0.000000012 9 7 -0.000000172 -0.000000611 0.000000011 10 7 -0.000000533 -0.000003675 0.000000661 11 6 0.000000333 0.000002513 -0.000000461 12 6 0.000000371 0.000001960 0.000000308 13 6 0.000000249 0.000000950 -0.000000050 14 6 0.000000040 0.000000824 -0.000000253 15 6 0.000000251 0.000000947 0.000000076 16 6 0.000000159 0.000001037 -0.000000089 17 6 -0.000000028 0.000001281 0.000000215 18 6 0.000000328 0.000001239 0.000000836 19 6 0.000000342 0.000001139 0.000001136 20 6 0.000000068 0.000001186 0.000000854 21 6 0.000000095 0.000000224 0.000000083 22 6 -0.000000097 -0.000000244 -0.000000232 23 6 -0.000000167 -0.000000849 -0.000000993 24 6 -0.000000150 -0.000001074 -0.000000488 25 6 -0.000000238 -0.000001641 -0.000000222 26 6 -0.000000369 -0.000002063 -0.000000529 27 6 -0.000000411 -0.000002609 -0.000000399 28 6 -0.000000401 -0.000002654 0.000000300 29 6 -0.000000288 -0.000002316 0.000000588 30 6 -0.000000206 -0.000001684 0.000000437 31 6 -0.000000413 -0.000003302 0.000000388 32 1 0.000000318 0.000002828 -0.000000708 33 1 0.000000345 0.000001850 0.000000801 34 1 0.000000097 0.000000973 -0.000000573 35 1 0.000000211 0.000001113 0.000001080 36 1 0.000000049 0.000000060 0.000000454 37 1 -0.000000226 -0.000000999 -0.000001383 38 1 -0.000000353 -0.000001923 -0.000001061 39 1 -0.000000472 -0.000002873 -0.000000684 40 1 -0.000000284 -0.000002405 0.000001097 41 1 -0.000000172 -0.000001474 0.000000722 42 1 0.000000160 0.000000832 0.000000454 43 1 0.000000062 0.000000770 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000049 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.05D-11 DEPred=-6.29D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.90590813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75393 0.24607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 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-3.13097 -0.00000 -0.00000 0.00000 0.00000 -3.13097 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D100 -0.00539 0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000038 0.000004 NO Predicted change in Energy=-1.778467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646320 5.301160 7.296627 2 9 0 -1.111837 7.921488 3.842712 3 9 0 3.888714 9.620246 3.883455 4 8 0 3.115051 5.624573 4.903690 5 1 0 3.257079 5.387645 3.965575 6 7 0 5.256351 7.457094 0.950226 7 7 0 4.349457 6.053190 2.457950 8 7 0 4.951246 7.088476 3.082097 9 7 0 2.054190 7.542681 8.479315 10 7 0 -0.390788 9.413269 15.446676 11 6 0 4.555679 6.320191 1.180922 12 6 0 5.483462 7.914685 2.169796 13 6 0 4.939474 7.173601 4.534496 14 6 0 3.539700 6.927044 5.063235 15 6 0 2.419486 8.005472 4.927348 16 6 0 1.063567 7.509407 4.595184 17 6 0 0.117170 8.360247 4.154986 18 6 0 0.345724 9.791565 4.256699 19 6 0 1.633375 10.180053 4.202813 20 6 0 2.658875 9.344523 4.365268 21 6 0 3.075391 7.577870 6.296570 22 6 0 2.296028 6.917887 7.364741 23 6 0 1.008625 5.522745 8.872124 24 6 0 1.323601 6.765062 9.351143 25 6 0 0.953260 7.318334 10.667588 26 6 0 0.296862 6.535684 11.627056 27 6 0 -0.052047 7.069610 12.857163 28 6 0 0.257829 8.404609 13.144273 29 6 0 0.916629 9.196151 12.197337 30 6 0 1.259866 8.651501 10.968960 31 6 0 -0.101486 8.963280 14.419617 32 1 0 4.187628 5.672947 0.398122 33 1 0 6.011240 8.818508 2.437666 34 1 0 0.834422 6.458609 4.722427 35 1 0 -0.485669 10.427554 4.555564 36 1 0 3.702645 8.371847 6.689591 37 1 0 0.444425 4.734133 9.347967 38 1 0 0.058402 5.498377 11.419140 39 1 0 -0.559531 6.460473 13.596495 40 1 0 1.154342 10.228874 12.426514 41 1 0 1.769560 9.255098 10.227624 42 1 0 5.325986 8.148561 4.820321 43 1 0 5.584695 6.391675 4.943925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138393 0.000000 3 F 5.944122 5.281377 0.000000 4 O 2.826290 4.926264 4.195812 0.000000 5 H 3.701072 5.052018 4.280259 0.977940 0.000000 6 N 7.612962 7.009704 3.892749 4.855222 4.167978 7 N 5.593326 5.935810 3.868881 2.772925 1.977163 8 N 5.646175 6.167124 2.860247 2.972006 2.558038 9 N 2.567008 5.627194 5.366906 4.194003 5.144412 10 N 9.353211 11.721660 12.331466 11.738811 12.701507 11 C 6.848696 6.462972 4.317278 4.051949 3.210965 12 C 6.916543 6.804165 2.896341 4.281140 3.816744 13 C 4.688312 6.136470 2.741172 2.421634 2.518683 14 C 3.349094 4.910742 2.960917 1.379207 1.911670 15 C 3.677578 3.695095 2.419884 2.480535 2.911974 16 C 3.537479 2.338462 3.597729 2.802921 3.116052 17 C 4.643945 1.341820 3.985708 4.126956 4.327964 18 C 5.576419 2.406877 3.566712 5.044957 5.287273 19 C 5.777149 3.573090 2.345619 4.841383 5.065558 20 C 5.095774 4.064032 1.349322 3.786293 4.021751 21 C 2.868060 4.865426 3.264341 2.399387 3.203691 22 C 1.743723 5.002544 4.686016 2.898315 3.849622 23 C 1.714043 5.961989 7.069034 4.493981 5.398890 24 C 2.543265 6.132821 6.680382 4.928473 5.885572 25 C 3.989073 7.155932 7.742103 6.384723 7.345211 26 C 4.700819 8.031245 9.076303 7.346834 8.293321 27 C 6.077123 9.116423 10.127328 8.681957 9.635334 28 C 6.764190 9.414267 10.021170 9.154208 10.116623 29 C 6.302409 8.691329 8.839331 8.413472 9.367194 30 C 4.985997 7.545946 7.619297 7.027909 7.980540 31 C 8.197740 10.676004 11.285567 10.585176 11.547819 32 H 7.361104 6.708611 5.274283 4.631728 3.697843 33 H 7.418475 7.315533 2.690392 4.966931 4.657331 34 H 2.936899 2.588790 4.475324 2.435107 2.754825 35 H 6.191827 2.679666 4.498744 6.012903 6.305310 36 H 3.745141 5.611308 3.076934 3.328997 4.065004 37 H 2.444191 6.548971 8.099267 5.260868 6.108048 38 H 4.422159 8.040099 9.404661 7.197924 8.111684 39 H 6.774815 9.878051 11.140655 9.474499 10.414993 40 H 7.130228 9.172854 8.990610 9.035311 9.972286 41 H 4.923369 7.130782 6.698703 6.582957 7.508872 42 H 5.270648 6.515584 2.260382 3.356441 3.554381 43 H 4.715425 6.956762 3.797976 2.586350 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613900 6.142410 0.000000 10 N 15.680047 14.229092 13.668387 7.617161 0.000000 11 C 1.355253 1.320839 2.088349 7.811432 15.412541 12 C 1.322241 2.198673 1.340958 7.190850 14.595483 13 C 3.609401 2.432177 1.454939 4.901294 12.349230 14 C 4.488283 2.864758 2.437915 3.775626 11.377430 15 C 4.915895 3.692441 3.264298 3.600568 10.978880 16 C 5.555888 4.181556 4.192931 4.008606 11.112818 17 C 6.123508 5.110254 5.112415 4.808356 11.352054 18 C 6.363708 5.765486 5.467834 5.080041 11.220568 19 C 5.578511 5.239528 4.671416 5.041953 11.450312 20 C 4.687407 4.162788 3.462837 4.531849 11.493597 21 C 5.775342 4.322372 3.753821 2.410076 9.955276 22 C 7.085214 5.388958 5.041857 1.300434 8.874886 23 C 9.194637 7.251493 7.177756 2.308169 7.766548 24 C 9.301658 7.561659 7.250196 1.377874 6.863501 25 C 10.628404 8.974013 8.577669 2.459861 5.388404 26 C 11.808481 10.036376 9.746035 3.743063 4.831445 27 C 13.042407 11.337988 10.981129 4.881145 3.508997 28 C 13.212789 11.681955 11.180686 5.072638 2.595990 29 C 12.180107 10.794358 10.188622 4.225126 3.509229 30 C 10.852351 9.419877 8.847143 2.838796 4.832690 31 C 14.573933 13.090493 12.553261 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564645 16.168206 33 H 2.153087 3.226285 2.128824 7.333996 14.511169 34 H 5.897451 4.200916 4.476121 4.096005 11.191098 35 H 7.402222 6.849342 6.548328 5.492650 10.938651 36 H 6.015904 4.868401 4.027414 2.570609 9.722514 37 H 10.054413 8.028794 8.069417 3.351693 7.732150 38 H 11.851304 9.951075 9.796663 4.099380 5.634643 39 H 13.955137 12.179131 11.887624 5.847071 3.488646 40 H 12.498577 11.270198 10.563934 4.858574 3.489128 41 H 10.072767 8.790672 8.116398 2.463731 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132618 43 H 4.146392 2.796508 2.086431 5.127208 12.455690 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058674 3.622932 1.516484 0.000000 15 C 4.630248 4.123140 2.682664 1.560882 0.000000 16 C 5.026556 5.057888 3.890901 2.586398 1.481530 17 C 5.719025 5.739042 4.980640 3.820039 2.454193 18 C 6.263750 5.854417 5.294662 4.365485 2.817868 19 C 5.707033 4.907976 4.480966 3.867359 2.423164 20 C 4.783776 3.852639 3.153200 2.665935 1.471834 21 C 5.472007 4.789835 2.596756 1.469787 1.577285 22 C 6.610815 6.175823 3.881170 2.616053 2.671885 23 C 8.507179 8.406351 6.082098 4.783935 4.869879 24 C 8.797543 8.378415 6.036682 4.829440 4.723299 25 C 10.196595 9.648359 7.316124 6.184784 5.964255 26 C 11.282981 10.873924 8.500894 7.331638 7.179965 27 C 12.574870 12.065480 9.705301 8.582906 8.358605 28 C 12.881695 12.164966 9.877319 8.846301 8.505876 29 C 11.953042 11.092777 8.887807 7.932513 7.518579 30 C 10.587874 9.788102 7.558176 6.561172 6.185721 31 C 14.280692 13.503678 11.239656 10.244335 9.867922 32 H 1.080353 3.137420 4.463948 4.873997 5.392670 33 H 3.152722 1.080370 2.872472 4.071824 4.445249 34 H 5.138985 5.499969 4.171090 2.766606 2.224231 35 H 7.326242 6.901951 6.326202 5.358628 3.800608 36 H 5.939899 4.879432 2.758618 2.181523 2.210482 37 H 9.280012 9.329199 7.023246 5.722632 5.843322 38 H 11.212581 10.991823 8.604043 7.386342 7.348715 39 H 13.428756 13.007765 10.623908 9.478286 9.296003 40 H 12.381851 11.370885 9.270699 8.414861 7.923484 41 H 9.910547 8.973202 6.840518 5.934993 5.484240 42 H 4.145062 2.665479 1.087030 2.177597 2.911988 43 H 3.901817 3.166323 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734913 4.063570 3.637938 2.650373 22 C 3.088577 4.138883 4.660647 4.591146 3.875184 23 C 4.716149 5.576513 6.321740 6.624446 6.135230 24 C 4.820874 5.567777 6.005774 6.185744 5.770227 25 C 6.076411 6.648204 6.898222 7.102486 6.836213 26 C 7.140252 7.693708 8.057624 8.377772 8.136476 27 C 8.348552 8.798992 9.029686 9.349506 9.199815 28 C 8.633512 8.990496 8.995573 9.219221 9.149829 29 C 7.788416 8.125102 7.983369 8.086668 8.024882 30 C 6.478266 6.915260 6.869486 6.946706 6.785738 31 C 9.999530 10.284654 10.206417 10.434240 10.433354 32 H 5.545059 6.156642 6.827288 6.427588 5.617455 33 H 5.554106 6.156237 6.029410 4.912764 3.902652 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382177 3.706151 2.727276 37 H 5.538451 6.342149 7.176933 7.585794 7.140502 38 H 7.184774 7.807796 8.355511 8.744942 8.444667 39 H 9.206428 9.654489 9.957281 10.338538 10.192714 40 H 8.290565 8.543165 8.221373 8.237785 8.247992 41 H 5.938876 6.356735 6.161740 6.096920 5.930100 42 H 4.315950 5.255401 5.274479 4.259536 2.958188 43 H 4.670284 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865860 3.587783 2.539861 1.475225 0.000000 26 C 6.100857 4.723354 3.020315 2.507306 1.401420 27 C 7.285641 5.975213 4.404356 3.778535 2.422136 28 C 7.450717 6.306154 5.207695 4.267530 2.792415 29 C 6.488307 5.517899 4.955745 3.765187 2.422327 30 C 5.126406 4.131518 3.774779 2.485969 1.400774 31 C 8.831524 7.726771 6.621504 5.705477 4.230374 32 H 6.297420 7.325422 9.051924 9.463190 10.891757 33 H 5.004950 6.456874 8.791499 8.601556 9.775751 34 H 2.958482 3.054350 4.257484 4.664571 6.008177 35 H 4.881901 5.286499 6.702444 6.299594 7.006754 36 H 1.085501 2.132697 4.487601 3.914775 4.949087 37 H 4.931516 3.482873 1.080120 2.213060 2.945914 38 H 6.298193 4.843566 2.718604 2.735293 2.162832 39 H 8.231047 6.870095 5.065385 4.654242 3.406311 40 H 6.949422 6.155293 5.899370 4.635142 3.406684 41 H 4.468945 3.733071 4.043125 2.677196 2.147317 42 H 2.751395 4.143582 6.477006 6.201734 7.348506 43 H 3.087606 4.117351 6.093127 6.141654 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790594 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915173 13.234546 13.615053 12.741031 11.366010 33 H 11.059398 12.181461 12.161598 11.015845 9.766597 34 H 6.925952 8.205673 8.662959 7.960852 6.633924 35 H 8.109562 8.965509 8.854999 7.866351 6.879891 36 H 6.272910 7.337061 7.316470 6.227088 4.935419 37 H 2.908884 4.244454 5.283857 5.315213 4.317214 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615399 9.730272 9.748843 8.657958 7.388642 43 H 8.523272 9.739188 9.983642 9.070166 7.753193 31 32 33 34 35 31 C 0.000000 32 H 15.027479 0.000000 33 H 13.451897 4.168915 0.000000 34 H 10.059065 5.528189 6.130963 0.000000 35 H 9.979541 7.856864 7.020281 4.186049 0.000000 36 H 8.635653 6.863079 4.858805 3.969498 5.130495 37 H 6.626111 9.746419 9.768511 4.951923 7.499817 38 H 4.586282 11.770464 11.275035 6.809568 8.467672 39 H 2.674206 14.048230 13.162629 8.982883 9.873278 40 H 2.674190 13.215124 11.196234 8.583134 8.042447 41 H 4.599868 10.737689 8.880647 6.245160 6.215543 42 H 11.057473 5.194263 2.568160 4.799965 6.248138 43 H 11.346125 4.809646 3.514654 4.755906 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626157 2.241169 0.000000 39 H 8.338153 4.694482 2.459338 0.000000 40 H 6.546348 6.338266 4.959182 4.301983 0.000000 41 H 4.127302 4.792589 4.296595 4.958214 2.482308 42 H 2.485812 7.482482 8.849594 10.700942 8.921013 43 H 3.241997 6.968889 8.559574 10.612408 9.504802 41 42 43 41 H 0.000000 42 H 6.565935 0.000000 43 H 7.118421 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277763 0.0637781 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3974529458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000034 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000136 -0.000000152 -0.000000995 2 9 0.000000106 0.000001398 -0.000000075 3 9 0.000000253 0.000001307 0.000001042 4 8 0.000000056 0.000001058 -0.000000888 5 1 0.000000138 0.000001233 -0.000000944 6 7 0.000000409 0.000002544 0.000000070 7 7 0.000000251 0.000001887 -0.000000572 8 7 0.000000292 0.000001640 -0.000000095 9 7 -0.000000072 -0.000000804 -0.000000056 10 7 -0.000000462 -0.000003734 0.000000598 11 6 0.000000280 0.000002360 -0.000000305 12 6 0.000000284 0.000002003 0.000000472 13 6 -0.000000024 0.000000995 0.000000028 14 6 0.000000274 0.000000632 -0.000000237 15 6 0.000000086 0.000000772 0.000000455 16 6 0.000000069 0.000001082 -0.000000150 17 6 0.000000423 0.000001321 0.000000180 18 6 0.000000237 0.000001231 0.000000900 19 6 0.000000150 0.000001191 0.000001080 20 6 0.000000309 0.000001174 0.000000711 21 6 -0.000000081 0.000000312 -0.000000034 22 6 0.000000005 -0.000000158 -0.000000290 23 6 -0.000000205 -0.000000731 -0.000000989 24 6 -0.000000211 -0.000001057 -0.000000362 25 6 -0.000000261 -0.000001596 -0.000000168 26 6 -0.000000290 -0.000001971 -0.000000692 27 6 -0.000000388 -0.000002430 -0.000000317 28 6 -0.000000369 -0.000002789 0.000000156 29 6 -0.000000316 -0.000002304 0.000000719 30 6 -0.000000266 -0.000001914 0.000000361 31 6 -0.000000489 -0.000003194 0.000000569 32 1 0.000000412 0.000002819 -0.000000746 33 1 0.000000318 0.000001888 0.000000788 34 1 0.000000113 0.000001003 -0.000000603 35 1 0.000000276 0.000001141 0.000001100 36 1 0.000000045 0.000000062 0.000000458 37 1 -0.000000259 -0.000001067 -0.000001367 38 1 -0.000000370 -0.000001959 -0.000001076 39 1 -0.000000480 -0.000002882 -0.000000681 40 1 -0.000000260 -0.000002423 0.000001108 41 1 -0.000000138 -0.000001442 0.000000701 42 1 0.000000135 0.000000823 0.000000466 43 1 0.000000156 0.000000731 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000050 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=-1.78D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00019 0.00175 0.00315 0.00400 0.00792 Eigenvalues --- 0.01208 0.01507 0.01590 0.01685 0.01772 Eigenvalues --- 0.01819 0.01900 0.02005 0.02024 0.02083 Eigenvalues --- 0.02113 0.02143 0.02149 0.02166 0.02188 Eigenvalues --- 0.02206 0.02221 0.02248 0.02274 0.02402 Eigenvalues --- 0.02476 0.02528 0.02563 0.02578 0.02868 Eigenvalues --- 0.03267 0.03514 0.04267 0.05175 0.05728 Eigenvalues --- 0.05850 0.05933 0.06565 0.06688 0.07457 Eigenvalues --- 0.07958 0.07996 0.09122 0.10259 0.12444 Eigenvalues --- 0.12994 0.14036 0.15753 0.15911 0.15985 Eigenvalues --- 0.16000 0.16004 0.16015 0.16071 0.16232 Eigenvalues --- 0.16500 0.17175 0.18145 0.19389 0.21108 Eigenvalues --- 0.21980 0.22352 0.22801 0.22848 0.23714 Eigenvalues --- 0.23928 0.24257 0.24721 0.24850 0.24876 Eigenvalues --- 0.25145 0.25895 0.27111 0.27884 0.28739 Eigenvalues --- 0.29226 0.30152 0.30990 0.31878 0.32709 Eigenvalues --- 0.33268 0.34157 0.34421 0.34825 0.35002 Eigenvalues --- 0.35007 0.35179 0.35273 0.35377 0.35429 Eigenvalues --- 0.35472 0.35598 0.35673 0.35763 0.35931 Eigenvalues --- 0.36150 0.36431 0.37666 0.40190 0.42242 Eigenvalues --- 0.42555 0.43871 0.45820 0.45845 0.46210 Eigenvalues --- 0.46644 0.47559 0.48015 0.48545 0.49753 Eigenvalues --- 0.50119 0.51761 0.52031 0.52133 0.53620 Eigenvalues --- 0.54609 0.55504 0.56948 0.58969 0.61804 Eigenvalues --- 0.65009 0.67782 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.70181763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91624689D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 -0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A25 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 0.00000 0.00000 0.00000 0.00000 2.03198 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10969 -0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08170 A37 2.01747 -0.00000 0.00000 -0.00000 -0.00000 2.01747 A38 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 A39 2.18092 -0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 0.00000 0.00000 0.00000 0.00000 2.15348 A41 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 A42 2.12905 0.00000 0.00000 0.00000 0.00000 2.12905 A43 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A46 2.12848 0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94948 -0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 0.00000 0.00000 0.00000 0.00000 2.25099 A55 1.99651 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20826 0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00908 -0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13154 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00000 0.00000 0.00000 2.45098 D42 -0.06921 0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07406 0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.39730 0.00000 0.00000 0.00000 0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 0.00000 0.00000 -0.00001 -0.00001 -2.87019 D48 0.28648 0.00000 0.00000 -0.00001 -0.00001 0.28648 D49 -0.28117 -0.00000 0.00000 -0.00001 -0.00001 -0.28118 D50 2.87550 -0.00000 0.00000 -0.00001 -0.00001 2.87549 D51 2.29928 -0.00000 0.00000 -0.00001 -0.00001 2.29927 D52 -0.82724 -0.00000 0.00000 -0.00001 -0.00001 -0.82725 D53 0.06233 -0.00000 0.00000 0.00001 0.00001 0.06234 D54 3.06664 -0.00000 0.00000 0.00001 0.00001 3.06664 D55 -2.48408 0.00000 0.00000 0.00001 0.00001 -2.48406 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22964 -0.00000 0.00000 0.00001 0.00001 1.22965 D58 -2.04924 -0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00001 0.00001 -2.83369 D68 0.50813 -0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 0.00000 0.00000 0.00001 0.00001 0.50614 D70 -2.43522 0.00000 0.00000 0.00001 0.00001 -2.43521 D71 -0.27039 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00001 -0.00001 2.65591 D73 2.74661 0.00000 0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11291 -0.00000 0.00000 -0.00000 -0.00000 -0.11292 D76 3.01544 -0.00000 0.00000 -0.00000 -0.00000 3.01544 D77 1.20664 -0.00000 0.00000 -0.00000 -0.00000 1.20663 D78 -1.94820 -0.00000 0.00000 -0.00000 -0.00000 -1.94820 D79 -2.73019 -0.00000 0.00000 -0.00000 -0.00000 -2.73019 D80 0.39816 -0.00000 0.00000 -0.00000 -0.00000 0.39816 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13940 D83 -3.13233 -0.00000 0.00000 -0.00002 -0.00002 -3.13235 D84 0.00326 0.00000 0.00000 -0.00001 -0.00001 0.00325 D85 -3.05897 -0.00000 0.00000 -0.00018 -0.00018 -3.05914 D86 0.08394 -0.00000 0.00000 -0.00018 -0.00018 0.08377 D87 0.08888 -0.00000 0.00000 -0.00019 -0.00019 0.08870 D88 -3.05139 -0.00000 0.00000 -0.00019 -0.00019 -3.05158 D89 -3.13538 -0.00000 0.00000 -0.00001 -0.00001 -3.13539 D90 0.01193 -0.00000 0.00000 -0.00002 -0.00002 0.01191 D91 0.00490 -0.00000 0.00000 -0.00001 -0.00001 0.00489 D92 -3.13097 0.00000 0.00000 -0.00002 -0.00002 -3.13100 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00398 D95 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13890 -0.00000 0.00000 0.00001 0.00001 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 -0.00000 0.00000 0.00002 0.00002 3.13348 D100 -0.00539 -0.00000 0.00000 0.00001 0.00001 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 -0.00000 0.00000 0.00001 0.00001 3.13783 D104 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000611 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.993605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646357 5.301153 7.296639 2 9 0 -1.111863 7.921394 3.842718 3 9 0 3.888647 9.620265 3.883418 4 8 0 3.115084 5.624584 4.903693 5 1 0 3.257125 5.387650 3.965581 6 7 0 5.256366 7.457099 0.950225 7 7 0 4.349503 6.053192 2.457964 8 7 0 4.951253 7.088508 3.082099 9 7 0 2.054180 7.542691 8.479310 10 7 0 -0.390747 9.413274 15.446688 11 6 0 4.555727 6.320177 1.180934 12 6 0 5.483453 7.914718 2.169790 13 6 0 4.939472 7.173653 4.534497 14 6 0 3.539702 6.927066 5.063232 15 6 0 2.419463 8.005465 4.927338 16 6 0 1.063554 7.509366 4.595178 17 6 0 0.117135 8.360183 4.154985 18 6 0 0.345657 9.791507 4.256698 19 6 0 1.633298 10.180021 4.202796 20 6 0 2.658820 9.344518 4.365247 21 6 0 3.075377 7.577889 6.296563 22 6 0 2.296030 6.917896 7.364740 23 6 0 1.008659 5.522736 8.872134 24 6 0 1.323606 6.765064 9.351145 25 6 0 0.953262 7.318338 10.667588 26 6 0 0.296693 6.535747 11.626986 27 6 0 -0.052205 7.069673 12.857096 28 6 0 0.257849 8.404614 13.144278 29 6 0 0.916812 9.196099 12.197410 30 6 0 1.260039 8.651450 10.969029 31 6 0 -0.101455 8.963285 14.419627 32 1 0 4.187706 5.672910 0.398139 33 1 0 6.011197 8.818564 2.437650 34 1 0 0.834437 6.458563 4.722422 35 1 0 -0.485745 10.427478 4.555576 36 1 0 3.702612 8.371883 6.689580 37 1 0 0.444493 4.734105 9.347988 38 1 0 0.058079 5.498486 11.419011 39 1 0 -0.559822 6.460580 13.596373 40 1 0 1.154661 10.228779 12.426641 41 1 0 1.769859 9.255004 10.227745 42 1 0 5.325955 8.148627 4.820311 43 1 0 5.584714 6.391749 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944129 5.281375 0.000000 4 O 2.826297 4.926265 4.195811 0.000000 5 H 3.701080 5.052030 4.280257 0.977940 0.000000 6 N 7.612965 7.009738 3.892758 4.855215 4.167968 7 N 5.593329 5.935844 3.868891 2.772920 1.977156 8 N 5.646177 6.167139 2.860251 2.972001 2.558032 9 N 2.567006 5.627187 5.366918 4.194006 5.144416 10 N 9.353216 11.721683 12.331475 11.738815 12.701513 11 C 6.848700 6.463015 4.317290 4.051943 3.210956 12 C 6.916545 6.804184 2.896345 4.281134 3.816736 13 C 4.688314 6.136475 2.741176 2.421634 2.518682 14 C 3.349097 4.910743 2.960920 1.379207 1.911671 15 C 3.677579 3.695096 2.419886 2.480533 2.911977 16 C 3.537479 2.338462 3.597728 2.802920 3.116059 17 C 4.643939 1.341820 3.985707 4.126956 4.327974 18 C 5.576409 2.406878 3.566713 5.044955 5.287281 19 C 5.777144 3.573088 2.345619 4.841380 5.065561 20 C 5.095777 4.064034 1.349322 3.786293 4.021754 21 C 2.868061 4.865422 3.264350 2.399389 3.203694 22 C 1.743723 5.002538 4.686025 2.898319 3.849627 23 C 1.714043 5.961980 7.069042 4.493987 5.398898 24 C 2.543265 6.132811 6.680392 4.928480 5.885580 25 C 3.989074 7.155925 7.742113 6.384728 7.345218 26 C 4.700822 8.031120 9.076301 7.346851 8.293335 27 C 6.077126 9.116322 10.127326 8.681971 9.635346 28 C 6.764194 9.414279 10.021179 9.154212 10.116630 29 C 6.302412 8.691448 8.839354 8.413467 9.367195 30 C 4.985999 7.546073 7.619322 7.027902 7.980540 31 C 8.197745 10.676023 11.285577 10.585180 11.547826 32 H 7.361110 6.708668 5.274298 4.631724 3.697837 33 H 7.418475 7.315539 2.690388 4.966925 4.657323 34 H 2.936904 2.588791 4.475320 2.435104 2.754828 35 H 6.191808 2.679673 4.498744 6.012898 6.305318 36 H 3.745142 5.611304 3.076948 3.328999 4.065006 37 H 2.444188 6.548973 8.099276 5.260871 6.108053 38 H 4.422163 8.039867 9.404652 7.197954 8.111707 39 H 6.774818 9.877881 11.140646 9.474519 10.415009 40 H 7.130231 9.173052 8.990641 9.035298 9.972282 41 H 4.923370 7.131018 6.698744 6.582941 7.508867 42 H 5.270649 6.515583 2.260385 3.356441 3.554379 43 H 4.715427 6.956769 3.797981 2.586355 2.717180 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184912 1.350380 0.000000 9 N 8.182203 6.613904 6.142409 0.000000 10 N 15.680050 14.229093 13.668378 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412547 12 C 1.322241 2.198673 1.340958 7.190852 14.595476 13 C 3.609400 2.432177 1.454939 4.901290 12.349213 14 C 4.488284 2.864761 2.437914 3.775627 11.377426 15 C 4.915908 3.692456 3.264303 3.600569 10.978886 16 C 5.555905 4.181577 4.192938 4.008607 11.112837 17 C 6.123540 5.110287 5.112430 4.808349 11.352071 18 C 6.363748 5.765520 5.467851 5.080027 11.220572 19 C 5.578543 5.239554 4.671428 5.041947 11.450318 20 C 4.687427 4.162808 3.462845 4.531852 11.493604 21 C 5.775348 4.322377 3.753823 2.410076 9.955272 22 C 7.085219 5.388962 5.041857 1.300434 8.874885 23 C 9.194641 7.251496 7.177756 2.308168 7.766556 24 C 9.301665 7.561663 7.250197 1.377874 6.863503 25 C 10.628410 8.974017 8.577668 2.459861 5.388406 26 C 11.808492 10.036389 9.746054 3.743069 4.831445 27 C 13.042416 11.337999 10.981143 4.881149 3.508998 28 C 13.212793 11.681958 11.180681 5.072637 2.595990 29 C 12.180107 10.794352 10.188598 4.225119 3.509229 30 C 10.852352 9.419871 8.847119 2.838786 4.832691 31 C 14.573937 13.090495 12.553254 6.477053 1.158031 32 H 2.151782 2.100874 3.128988 8.564656 16.168222 33 H 2.153088 3.226286 2.128824 7.333996 14.511156 34 H 5.897457 4.200927 4.476121 4.096012 11.191126 35 H 7.402266 6.849378 6.548343 5.492622 10.938645 36 H 6.015910 4.868405 4.027415 2.570607 9.722502 37 H 10.054414 8.028794 8.069415 3.351693 7.732166 38 H 11.851322 9.951100 9.796704 4.099394 5.634642 39 H 13.955148 12.179146 11.887649 5.847077 3.488647 40 H 12.498573 11.270185 10.563895 4.858562 3.489129 41 H 10.072764 8.790658 8.116355 2.463713 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132597 43 H 4.146387 2.796504 2.086429 5.127201 12.455662 11 12 13 14 15 11 C 0.000000 12 C 2.093101 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622931 1.516483 0.000000 15 C 4.630266 4.123146 2.682663 1.560880 0.000000 16 C 5.026580 5.057896 3.890902 2.586398 1.481531 17 C 5.719065 5.739060 4.980644 3.820040 2.454194 18 C 6.263796 5.854440 5.294664 4.365483 2.817867 19 C 5.707069 4.907994 4.480967 3.867356 2.423161 20 C 4.783801 3.852650 3.153201 2.665935 1.471836 21 C 5.472015 4.789837 2.596755 1.469788 1.577283 22 C 6.610821 6.175825 3.881168 2.616054 2.671885 23 C 8.507183 8.406353 6.082097 4.783937 4.869880 24 C 8.797550 8.378418 6.036682 4.829443 4.723300 25 C 10.196602 9.648361 7.316120 6.184785 5.964257 26 C 11.282990 10.873941 8.500925 7.331651 7.179938 27 C 12.574878 12.065493 9.705323 8.582916 8.358584 28 C 12.881702 12.164963 9.877307 8.846300 8.505881 29 C 11.953049 11.092759 8.887762 7.932500 7.518611 30 C 10.587880 9.788085 7.558129 6.561159 6.185758 31 C 14.280699 13.503673 11.239641 10.244332 9.867928 32 H 1.080353 3.137421 4.463948 4.874003 5.392693 33 H 3.152723 1.080371 2.872472 4.071822 4.445247 34 H 5.138997 5.499970 4.171089 2.766606 2.224232 35 H 7.326293 6.901975 6.326199 5.358621 3.800603 36 H 5.939906 4.879436 2.758616 2.181523 2.210482 37 H 9.280013 9.329198 7.023242 5.722633 5.843325 38 H 11.212593 10.991858 8.604110 7.386370 7.348667 39 H 13.428764 13.007786 10.623950 9.478302 9.295966 40 H 12.381856 11.370854 9.270627 8.414839 7.923534 41 H 9.910553 8.973170 6.840434 5.934967 5.484310 42 H 4.145063 2.665479 1.087030 2.177595 2.911983 43 H 3.901812 3.166320 1.093322 2.117279 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416218 1.453016 0.000000 19 C 2.758799 2.369145 1.346057 0.000000 20 C 2.442442 2.733732 2.358454 1.332723 0.000000 21 C 2.635686 3.734908 4.063560 3.637932 2.650374 22 C 3.088577 4.138877 4.660635 4.591140 3.875186 23 C 4.716149 5.576505 6.321726 6.624439 6.135232 24 C 4.820875 5.567769 6.005758 6.185737 5.770230 25 C 6.076415 6.648198 6.898207 7.102480 6.836215 26 C 7.140192 7.693608 8.057513 8.377700 8.136442 27 C 8.348505 8.798910 9.029592 9.349444 9.199787 28 C 8.633525 8.990504 8.995570 9.219222 9.149835 29 C 7.788487 8.125197 7.983460 8.086736 8.024923 30 C 6.478344 6.915364 6.869586 6.946781 6.785784 31 C 9.999546 10.284668 10.206419 10.434245 10.433361 32 H 5.545091 6.156694 6.827346 6.427633 5.617486 33 H 5.554106 6.156242 6.029419 4.912769 3.902652 34 H 1.082993 2.110134 3.400635 3.841542 3.432884 35 H 3.304129 2.190353 1.088585 2.162413 3.331263 36 H 3.477798 4.390894 4.382167 3.706146 2.727277 37 H 5.538458 6.342151 7.176929 7.585793 7.140508 38 H 7.184658 7.807616 8.355325 8.744818 8.444608 39 H 9.206347 9.654355 9.957133 10.338439 10.192666 40 H 8.290676 8.543325 8.221536 8.237906 8.248059 41 H 5.939018 6.356935 6.161947 6.097075 5.930189 42 H 4.315947 5.255400 5.274475 4.259531 2.958184 43 H 4.670288 5.864435 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020314 2.507308 1.401419 27 C 7.285646 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488296 5.517894 4.955753 3.765188 2.422328 30 C 5.126394 4.131512 3.774786 2.485969 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230376 32 H 6.297430 7.325431 9.051932 9.463201 10.891769 33 H 5.004950 6.456873 8.791499 8.601557 9.775749 34 H 2.958484 3.054355 4.257492 4.664580 6.008189 35 H 4.881882 5.286477 6.702417 6.299564 7.006724 36 H 1.085501 2.132696 4.487601 3.914775 4.949084 37 H 4.931516 3.482873 1.080120 2.213062 2.945920 38 H 6.298212 4.843580 2.718598 2.735297 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949404 6.155284 5.899379 4.635142 3.406684 41 H 4.468924 3.733059 4.043133 2.677195 2.147317 42 H 2.751393 4.143581 6.477007 6.201733 7.348501 43 H 3.087604 4.117348 6.093126 6.141651 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790592 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915178 13.234553 13.615067 12.741051 11.366030 33 H 11.059417 12.181474 12.161590 11.015816 9.766569 34 H 6.925903 8.205639 8.662981 7.960926 6.634003 35 H 8.109415 8.965380 8.854982 7.866453 6.880001 36 H 6.272931 7.337074 7.316461 6.227054 4.935383 37 H 2.908881 4.244458 5.283871 5.315231 4.317230 38 H 1.084481 2.132810 3.385562 3.875005 3.404169 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147263 1.083373 42 H 8.615433 9.730296 9.748829 8.657905 7.388589 43 H 8.523323 9.739225 9.983622 9.070090 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451886 4.168916 0.000000 34 H 10.059091 5.528208 6.130957 0.000000 35 H 9.979531 7.856929 7.020289 4.186049 0.000000 36 H 8.635642 6.863089 4.858806 3.969501 5.130474 37 H 6.626126 9.746424 9.768509 4.951936 7.499802 38 H 4.586281 11.770465 11.275078 6.809463 8.467434 39 H 2.674206 14.048232 13.162655 8.982816 9.873083 40 H 2.674191 13.215149 11.196186 8.583243 8.042640 41 H 4.599869 10.737715 8.880597 6.245293 6.215782 42 H 11.057455 5.194265 2.568160 4.799962 6.248128 43 H 11.346101 4.809641 3.514655 4.755909 7.299890 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626202 2.241145 0.000000 39 H 8.338179 4.694480 2.459336 0.000000 40 H 6.546296 6.338287 4.959181 4.301982 0.000000 41 H 4.127233 4.792608 4.296595 4.958213 2.482307 42 H 2.485810 7.482479 8.849667 10.700988 8.920930 43 H 3.241991 6.968882 8.559684 10.612478 9.504684 41 42 43 41 H 0.000000 42 H 6.565839 0.000000 43 H 7.118284 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964029974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000115 -0.000093 0.000062 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2908 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 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 0.000000010 -0.000000037 -0.000001337 2 9 0.000000311 0.000001587 -0.000000050 3 9 0.000000386 0.000001245 0.000000964 4 8 -0.000000003 0.000000683 -0.000000331 5 1 0.000000220 0.000001432 -0.000000789 6 7 0.000000435 0.000002556 0.000000043 7 7 0.000000168 0.000001928 -0.000000360 8 7 0.000000433 0.000001264 0.000000063 9 7 0.000000015 -0.000000459 0.000000241 10 7 -0.000000561 -0.000003618 0.000000886 11 6 0.000000800 0.000002999 -0.000000567 12 6 -0.000000158 0.000002036 -0.000000152 13 6 0.000000327 0.000000980 -0.000000085 14 6 -0.000000148 0.000000375 -0.000000082 15 6 0.000000205 0.000001581 -0.000000028 16 6 0.000000255 0.000000883 -0.000000065 17 6 0.000000136 0.000001215 0.000000285 18 6 0.000000016 0.000001422 0.000000743 19 6 0.000000408 0.000001293 0.000001397 20 6 0.000000007 0.000000589 0.000000830 21 6 0.000000065 0.000000086 -0.000000079 22 6 -0.000000115 -0.000000527 -0.000000365 23 6 -0.000000244 -0.000001089 -0.000000859 24 6 -0.000000141 -0.000000959 -0.000000649 25 6 -0.000000289 -0.000001745 -0.000000259 26 6 -0.000000552 -0.000002236 -0.000000280 27 6 -0.000000453 -0.000002960 -0.000000500 28 6 -0.000000402 -0.000002438 0.000000529 29 6 -0.000000173 -0.000002263 0.000000410 30 6 -0.000000133 -0.000001222 0.000000593 31 6 -0.000000329 -0.000003439 -0.000000085 32 1 0.000000310 0.000002809 -0.000000565 33 1 0.000000394 0.000001696 0.000000803 34 1 0.000000116 0.000001127 -0.000000551 35 1 0.000000167 0.000001033 0.000000945 36 1 -0.000000008 -0.000000041 0.000000424 37 1 -0.000000224 -0.000000954 -0.000001445 38 1 -0.000000311 -0.000001840 -0.000001052 39 1 -0.000000430 -0.000002868 -0.000000683 40 1 -0.000000309 -0.000002390 0.000001081 41 1 -0.000000263 -0.000001507 0.000000785 42 1 0.000000180 0.000000865 0.000000425 43 1 -0.000000118 0.000000906 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 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 0.000000443 RMS 0.000000139 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 61 92 155 DE= 3.96D-11 DEPred=-2.99D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.49431706D-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: 0.29698 0.70302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 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0.00000 0.00001 2.65592 D73 2.74661 -0.00000 0.00000 -0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11292 -0.00000 0.00000 -0.00002 -0.00002 -0.11294 D76 3.01544 -0.00000 0.00000 -0.00002 -0.00002 3.01542 D77 1.20663 0.00000 0.00000 -0.00002 -0.00002 1.20661 D78 -1.94820 0.00000 0.00000 -0.00002 -0.00002 -1.94822 D79 -2.73019 0.00000 0.00000 -0.00002 -0.00002 -2.73021 D80 0.39816 0.00000 0.00000 -0.00002 -0.00002 0.39814 D81 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 0.00002 -0.00000 0.00002 -3.13234 D84 0.00325 0.00000 0.00001 0.00000 0.00001 0.00326 D85 -3.05914 0.00000 0.00012 0.00000 0.00012 -3.05902 D86 0.08377 0.00000 0.00012 -0.00000 0.00012 0.08389 D87 0.08870 0.00000 0.00013 -0.00000 0.00013 0.08883 D88 -3.05158 0.00000 0.00013 -0.00000 0.00013 -3.05145 D89 -3.13539 -0.00000 0.00001 -0.00000 0.00001 -3.13539 D90 0.01191 0.00000 0.00002 -0.00000 0.00002 0.01192 D91 0.00489 -0.00000 0.00001 -0.00000 0.00001 0.00490 D92 -3.13100 0.00000 0.00002 0.00000 0.00002 -3.13098 D93 3.13650 -0.00000 -0.00001 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00001 0.00000 -0.00001 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 -0.00001 -0.00000 -0.00001 3.13346 D100 -0.00538 -0.00000 -0.00001 -0.00000 -0.00001 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00001 -0.00000 -0.00001 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.710638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646291 5.301176 7.296617 2 9 0 -1.111846 7.921448 3.842671 3 9 0 3.888685 9.620258 3.883441 4 8 0 3.115057 5.624583 4.903694 5 1 0 3.257105 5.387645 3.965584 6 7 0 5.256374 7.457087 0.950238 7 7 0 4.349504 6.053176 2.457969 8 7 0 4.951256 7.088486 3.082111 9 7 0 2.054177 7.542689 8.479314 10 7 0 -0.390724 9.413250 15.446709 11 6 0 4.555731 6.320166 1.180941 12 6 0 5.483459 7.914699 2.169805 13 6 0 4.939467 7.173628 4.534508 14 6 0 3.539691 6.927058 5.063235 15 6 0 2.419466 8.005474 4.927335 16 6 0 1.063555 7.509393 4.595161 17 6 0 0.117153 8.360221 4.154953 18 6 0 0.345691 9.791542 4.256663 19 6 0 1.633338 10.180043 4.202784 20 6 0 2.658846 9.344524 4.365249 21 6 0 3.075366 7.577886 6.296564 22 6 0 2.296007 6.917900 7.364735 23 6 0 1.008603 5.522758 8.872117 24 6 0 1.323587 6.765070 9.351141 25 6 0 0.953258 7.318337 10.667592 26 6 0 0.296805 6.535705 11.627036 27 6 0 -0.052087 7.069625 12.857150 28 6 0 0.257860 8.404600 13.144291 29 6 0 0.916712 9.196126 12.197378 30 6 0 1.259932 8.651482 10.968993 31 6 0 -0.101438 8.963265 14.419644 32 1 0 4.187709 5.672903 0.398144 33 1 0 6.011207 8.818541 2.437670 34 1 0 0.834421 6.458593 4.722405 35 1 0 -0.485710 10.427524 4.555521 36 1 0 3.702609 8.371871 6.689585 37 1 0 0.444407 4.734142 9.347960 38 1 0 0.058286 5.498416 11.419096 39 1 0 -0.559613 6.460501 13.596464 40 1 0 1.154479 10.228831 12.426578 41 1 0 1.769667 9.255066 10.227674 42 1 0 5.325962 8.148595 4.820327 43 1 0 5.584695 6.391714 4.943952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138375 0.000000 3 F 5.944120 5.281375 0.000000 4 O 2.826295 4.926263 4.195811 0.000000 5 H 3.701078 5.052029 4.280262 0.977940 0.000000 6 N 7.612961 7.009710 3.892758 4.855217 4.167971 7 N 5.593333 5.935839 3.868901 2.772926 1.977161 8 N 5.646179 6.167130 2.860254 2.972004 2.558033 9 N 2.567007 5.627221 5.366913 4.194003 5.144415 10 N 9.353213 11.721740 12.331478 11.738810 12.701511 11 C 6.848699 6.462998 4.317298 4.051947 3.210960 12 C 6.916543 6.804159 2.896340 4.281134 3.816736 13 C 4.688318 6.136470 2.741173 2.421634 2.518680 14 C 3.349097 4.910742 2.960918 1.379206 1.911670 15 C 3.677571 3.695095 2.419884 2.480534 2.911981 16 C 3.537466 2.338462 3.597728 2.802920 3.116062 17 C 4.643929 1.341820 3.985707 4.126955 4.327975 18 C 5.576403 2.406877 3.566712 5.044956 5.287283 19 C 5.777137 3.573090 2.345619 4.841382 5.065566 20 C 5.095768 4.064032 1.349322 3.786293 4.021758 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743722 5.002550 4.686018 2.898316 3.849626 23 C 1.714043 5.961992 7.069035 4.493984 5.398896 24 C 2.543265 6.132845 6.680387 4.928475 5.885577 25 C 3.989073 7.155973 7.742110 6.384724 7.345215 26 C 4.700820 8.031247 9.076306 7.346837 8.293327 27 C 6.077124 9.116443 10.127332 8.681959 9.635339 28 C 6.764191 9.414333 10.021180 9.154208 10.116627 29 C 6.302410 8.691431 8.839346 8.413469 9.367197 30 C 4.985997 7.546042 7.619311 7.027906 7.980543 31 C 8.197742 10.676079 11.285578 10.585176 11.547824 32 H 7.361108 6.708651 5.274308 4.631727 3.697841 33 H 7.418471 7.315511 2.690373 4.966924 4.657322 34 H 2.936889 2.588790 4.475322 2.435105 2.754833 35 H 6.191808 2.679668 4.498744 6.012902 6.305320 36 H 3.745143 5.611309 3.076936 3.328997 4.065004 37 H 2.444190 6.548974 8.099268 5.260871 6.108053 38 H 4.422159 8.040056 9.404659 7.197932 8.111692 39 H 6.774815 9.878047 11.140656 9.474503 10.414999 40 H 7.130229 9.172988 8.990630 9.035306 9.972288 41 H 4.923370 7.130914 6.698723 6.582952 7.508874 42 H 5.270654 6.515581 2.260379 3.356441 3.554378 43 H 4.715436 6.956765 3.797977 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142408 0.000000 10 N 15.680050 14.229097 13.668379 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412551 12 C 1.322241 2.198673 1.340958 7.190846 14.595474 13 C 3.609401 2.432176 1.454939 4.901285 12.349209 14 C 4.488283 2.864765 2.437915 3.775625 11.377427 15 C 4.915900 3.692463 3.264304 3.600578 10.978899 16 C 5.555892 4.181580 4.192935 4.008626 11.112861 17 C 6.123515 5.110284 5.112421 4.808379 11.352117 18 C 6.363720 5.765518 5.467844 5.080063 11.220630 19 C 5.578524 5.239557 4.671425 5.041968 11.450356 20 C 4.687417 4.162813 3.462845 4.531860 11.493622 21 C 5.775343 4.322381 3.753823 2.410075 9.955275 22 C 7.085215 5.388965 5.041857 1.300434 8.874886 23 C 9.194637 7.251500 7.177757 2.308169 7.766551 24 C 9.301660 7.561666 7.250195 1.377874 6.863502 25 C 10.628407 8.974019 8.577666 2.459861 5.388405 26 C 11.808484 10.036383 9.746037 3.743064 4.831445 27 C 13.042410 11.337995 10.981129 4.881146 3.508998 28 C 13.212792 11.681961 11.180680 5.072638 2.595990 29 C 12.180110 10.794363 10.188611 4.225124 3.509229 30 C 10.852354 9.419881 8.847132 2.838793 4.832691 31 C 14.573936 13.090499 12.553253 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168227 33 H 2.153088 3.226285 2.128824 7.333986 14.511151 34 H 5.897449 4.200933 4.476122 4.096026 11.191143 35 H 7.402235 6.849375 6.548336 5.492672 10.938727 36 H 6.015906 4.868407 4.027415 2.570603 9.722503 37 H 10.054412 8.028799 8.069418 3.351693 7.732155 38 H 11.851308 9.951085 9.796673 4.099384 5.634643 39 H 13.955140 12.179138 11.887627 5.847073 3.488646 40 H 12.498580 11.270201 10.563917 4.858571 3.489129 41 H 10.072770 8.790675 8.116382 2.463726 5.650720 42 H 3.932000 3.305297 2.070177 4.945694 12.132594 43 H 4.146392 2.796500 2.086430 5.127191 12.455651 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630266 4.123137 2.682664 1.560882 0.000000 16 C 5.026575 5.057882 3.890901 2.586398 1.481530 17 C 5.719051 5.739036 4.980641 3.820039 2.454193 18 C 6.263781 5.854415 5.294663 4.365485 2.817868 19 C 5.707063 4.907974 4.480967 3.867359 2.423163 20 C 4.783799 3.852637 3.153201 2.665936 1.471834 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610821 6.175820 3.881168 2.616053 2.671887 23 C 8.507184 8.406349 6.082098 4.783936 4.869879 24 C 8.797550 8.378411 6.036677 4.829441 4.723306 25 C 10.196603 9.648355 7.316114 6.184784 5.964266 26 C 11.282988 10.873924 8.500895 7.331640 7.179966 27 C 12.574878 12.065478 9.705297 8.582908 8.358610 28 C 12.881705 12.164959 9.877302 8.846299 8.505893 29 C 11.953053 11.092765 8.887780 7.932507 7.518606 30 C 10.587884 9.788091 7.558149 6.561167 6.185748 31 C 14.280702 13.503670 11.239637 10.244332 9.867940 32 H 1.080353 3.137420 4.463947 4.874003 5.392694 33 H 3.152722 1.080371 2.872472 4.071817 4.445235 34 H 5.138996 5.499960 4.171089 2.766606 2.224232 35 H 7.326275 6.901949 6.326202 5.358627 3.800608 36 H 5.939905 4.879431 2.758616 2.181522 2.210481 37 H 9.280015 9.329196 7.023246 5.722634 5.843321 38 H 11.212587 10.991829 8.604057 7.386349 7.348705 39 H 13.428763 13.007765 10.623911 9.478289 9.296002 40 H 12.381863 11.370869 9.270662 8.414853 7.923519 41 H 9.910559 8.973187 6.840480 5.934984 5.484279 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166326 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088582 4.138888 4.660650 4.591148 3.875187 23 C 4.716152 5.576515 6.321739 6.624445 6.135231 24 C 4.820890 5.567797 6.005791 6.185755 5.770236 25 C 6.076437 6.648237 6.898253 7.102508 6.836226 26 C 7.140255 7.693709 8.057621 8.377771 8.136476 27 C 8.348564 8.799007 9.029698 9.349514 9.199821 28 C 8.633549 8.990549 8.995624 9.219256 9.149850 29 C 7.788474 8.125185 7.983454 8.086729 8.024917 30 C 6.478323 6.915339 6.869567 6.946763 6.785772 31 C 9.999571 10.284713 10.206476 10.434281 10.433378 32 H 5.545087 6.156681 6.827332 6.427628 5.617486 33 H 5.554088 6.156216 6.029390 4.912744 3.902633 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706150 2.727276 37 H 5.538453 6.342150 7.176932 7.585792 7.140502 38 H 7.184753 7.807763 8.355475 8.744917 8.444655 39 H 9.206427 9.654485 9.957273 10.338533 10.192713 40 H 8.290639 8.543274 8.221488 8.237868 8.248038 41 H 5.938954 6.356846 6.161858 6.097005 5.930149 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020315 2.507307 1.401419 27 C 7.285643 5.975215 4.404356 3.778535 2.422136 28 C 7.450716 6.306155 5.207697 4.267530 2.792416 29 C 6.488304 5.517898 4.955748 3.765188 2.422327 30 C 5.126403 4.131517 3.774781 2.485969 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297430 7.325432 9.051932 9.463202 10.891772 33 H 5.004943 6.456866 8.791493 8.601547 9.775739 34 H 2.958484 3.054358 4.257492 4.664591 6.008205 35 H 4.881898 5.286501 6.702440 6.299611 7.006788 36 H 1.085501 2.132695 4.487601 3.914772 4.949081 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298198 4.843570 2.718602 2.735294 2.162833 39 H 8.231049 6.870096 5.065385 4.654242 3.406311 40 H 6.949416 6.155291 5.899373 4.635142 3.406684 41 H 4.468939 3.733069 4.043128 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201728 7.348495 43 H 3.087604 4.117346 6.093126 6.141642 7.420842 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915183 13.234559 13.615071 12.741053 11.366031 33 H 11.059394 12.181454 12.161582 11.015823 9.766575 34 H 6.925959 8.205690 8.662998 7.960909 6.633980 35 H 8.109557 8.965521 8.855060 7.866454 6.879987 36 H 6.272912 7.337060 7.316461 6.227070 4.935401 37 H 2.908883 4.244456 5.283861 5.315219 4.317219 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615400 9.730268 9.748824 8.657926 7.388612 43 H 8.523270 9.739178 9.983609 9.070115 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027499 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059108 5.528208 6.130945 0.000000 35 H 9.979611 7.856911 7.020260 4.186049 0.000000 36 H 8.635643 6.863088 4.858798 3.969501 5.130493 37 H 6.626115 9.746425 9.768505 4.951929 7.499813 38 H 4.586282 11.770470 11.275039 6.809551 8.467626 39 H 2.674206 14.048240 13.162626 8.982887 9.873266 40 H 2.674191 13.215150 11.196205 8.583205 8.042589 41 H 4.599868 10.737713 8.880619 6.245233 6.215682 42 H 11.057452 5.194264 2.568160 4.799963 6.248134 43 H 11.346089 4.809639 3.514662 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626168 2.241162 0.000000 39 H 8.338156 4.694481 2.459338 0.000000 40 H 6.546324 6.338272 4.959182 4.301983 0.000000 41 H 4.127272 4.792595 4.296595 4.958214 2.482308 42 H 2.485810 7.482482 8.849610 10.700946 8.920970 43 H 3.241991 6.968889 8.559595 10.612409 9.504735 41 42 43 41 H 0.000000 42 H 6.565890 0.000000 43 H 7.118353 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277745 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3960457767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000108 0.000079 -0.000053 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3275 2677. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000132 -0.000001079 2 9 0.000000252 0.000001488 -0.000000085 3 9 0.000000227 0.000001257 0.000001017 4 8 0.000000064 0.000000681 -0.000000790 5 1 0.000000103 0.000001289 -0.000000876 6 7 0.000000344 0.000002505 0.000000249 7 7 0.000000252 0.000001888 -0.000000550 8 7 0.000000185 0.000001638 -0.000000004 9 7 -0.000000128 -0.000000652 -0.000000047 10 7 -0.000000511 -0.000003696 0.000000663 11 6 0.000000348 0.000002465 -0.000000512 12 6 0.000000367 0.000002051 0.000000336 13 6 0.000000255 0.000000943 -0.000000009 14 6 0.000000007 0.000000984 -0.000000208 15 6 0.000000120 0.000000834 0.000000076 16 6 0.000000190 0.000001072 -0.000000087 17 6 0.000000109 0.000001213 0.000000239 18 6 0.000000215 0.000001249 0.000000824 19 6 0.000000350 0.000001144 0.000001116 20 6 0.000000252 0.000001175 0.000000837 21 6 0.000000100 0.000000222 0.000000158 22 6 -0.000000077 -0.000000207 -0.000000315 23 6 -0.000000203 -0.000000879 -0.000000960 24 6 -0.000000174 -0.000001061 -0.000000426 25 6 -0.000000248 -0.000001642 -0.000000224 26 6 -0.000000364 -0.000002056 -0.000000529 27 6 -0.000000418 -0.000002699 -0.000000435 28 6 -0.000000377 -0.000002662 0.000000255 29 6 -0.000000251 -0.000002290 0.000000539 30 6 -0.000000222 -0.000001694 0.000000441 31 6 -0.000000440 -0.000003239 0.000000463 32 1 0.000000344 0.000002813 -0.000000704 33 1 0.000000329 0.000001851 0.000000796 34 1 0.000000109 0.000001026 -0.000000581 35 1 0.000000217 0.000001132 0.000001101 36 1 0.000000041 0.000000041 0.000000427 37 1 -0.000000244 -0.000001010 -0.000001375 38 1 -0.000000371 -0.000001912 -0.000001058 39 1 -0.000000484 -0.000002873 -0.000000673 40 1 -0.000000271 -0.000002403 0.000001112 41 1 -0.000000171 -0.000001468 0.000000734 42 1 0.000000168 0.000000831 0.000000445 43 1 0.000000052 0.000000782 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000026 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= -3.23D-11 DEPred=-5.71D-11 R= 5.65D-01 Trust test= 5.65D-01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.72948357D-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: 0.77067 0.22933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13346 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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=-4.008455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646316 5.301168 7.296625 2 9 0 -1.111848 7.921439 3.842688 3 9 0 3.888681 9.620257 3.883438 4 8 0 3.115064 5.624581 4.903696 5 1 0 3.257107 5.387645 3.965585 6 7 0 5.256363 7.457093 0.950232 7 7 0 4.349496 6.053182 2.457966 8 7 0 4.951253 7.088490 3.082105 9 7 0 2.054180 7.542690 8.479313 10 7 0 -0.390742 9.413257 15.446699 11 6 0 4.555719 6.320173 1.180936 12 6 0 5.483454 7.914703 2.169799 13 6 0 4.939470 7.173630 4.534503 14 6 0 3.539696 6.927058 5.063235 15 6 0 2.419469 8.005472 4.927338 16 6 0 1.063558 7.509388 4.595170 17 6 0 0.117152 8.360214 4.154965 18 6 0 0.345688 9.791536 4.256674 19 6 0 1.633334 10.180038 4.202789 20 6 0 2.658844 9.344522 4.365251 21 6 0 3.075374 7.577885 6.296565 22 6 0 2.296018 6.917898 7.364738 23 6 0 1.008624 5.522750 8.872123 24 6 0 1.323595 6.765068 9.351143 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296782 6.535713 11.627025 27 6 0 -0.052114 7.069636 12.857137 28 6 0 0.257852 8.404605 13.144285 29 6 0 0.916727 9.196122 12.197381 30 6 0 1.259952 8.651476 10.968999 31 6 0 -0.101451 8.963272 14.419636 32 1 0 4.187691 5.672912 0.398140 33 1 0 6.011206 8.818543 2.437663 34 1 0 0.834426 6.458588 4.722416 35 1 0 -0.485713 10.427516 4.555535 36 1 0 3.702617 8.371872 6.689585 37 1 0 0.444435 4.734131 9.347969 38 1 0 0.058245 5.498430 11.419077 39 1 0 -0.559660 6.460518 13.596443 40 1 0 1.154509 10.228823 12.426587 41 1 0 1.769705 9.255054 10.227688 42 1 0 5.325966 8.148598 4.820322 43 1 0 5.584701 6.391717 4.943943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826292 4.926264 4.195812 0.000000 5 H 3.701074 5.052027 4.280261 0.977940 0.000000 6 N 7.612960 7.009709 3.892754 4.855217 4.167972 7 N 5.593329 5.935832 3.868895 2.772926 1.977162 8 N 5.646176 6.167129 2.860251 2.972004 2.558034 9 N 2.567007 5.627209 5.366912 4.194002 5.144413 10 N 9.353213 11.721715 12.331476 11.738810 12.701509 11 C 6.848697 6.462993 4.317292 4.051947 3.210961 12 C 6.916541 6.804161 2.896339 4.281136 3.816738 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911979 16 C 3.537472 2.338462 3.597729 2.802921 3.116060 17 C 4.643935 1.341820 3.985707 4.126956 4.327973 18 C 5.576409 2.406877 3.566712 5.044957 5.287281 19 C 5.777142 3.573090 2.345619 4.841383 5.065564 20 C 5.095771 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203692 22 C 1.743722 5.002547 4.686018 2.898315 3.849624 23 C 1.714043 5.961990 7.069036 4.493982 5.398893 24 C 2.543265 6.132834 6.680386 4.928474 5.885575 25 C 3.989074 7.155955 7.742109 6.384723 7.345213 26 C 4.700820 8.031213 9.076303 7.346838 8.293325 27 C 6.077124 9.116408 10.127329 8.681960 9.635338 28 C 6.764191 9.414311 10.021178 9.154207 10.116625 29 C 6.302411 8.691423 8.839347 8.413467 9.367195 30 C 4.985998 7.546039 7.619312 7.027904 7.980540 31 C 8.197742 10.676055 11.285576 10.585175 11.547822 32 H 7.361105 6.708643 5.274300 4.631727 3.697841 33 H 7.418471 7.315516 2.690377 4.966926 4.657324 34 H 2.936893 2.588790 4.475322 2.435106 2.754831 35 H 6.191815 2.679668 4.498744 6.012902 6.305318 36 H 3.745142 5.611308 3.076938 3.328997 4.065004 37 H 2.444190 6.548975 8.099269 5.260867 6.108049 38 H 4.422160 8.040011 9.404656 7.197934 8.111692 39 H 6.774816 9.878003 11.140653 9.474504 10.414998 40 H 7.130230 9.172989 8.990631 9.035304 9.972285 41 H 4.923370 7.130926 6.698726 6.582949 7.508871 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715430 6.956764 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142408 0.000000 10 N 15.680049 14.229095 13.668380 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811437 15.412548 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901289 12.349215 14 C 4.488282 2.864763 2.437915 3.775626 11.377427 15 C 4.915899 3.692457 3.264302 3.600574 10.978893 16 C 5.555891 4.181575 4.192934 4.008617 11.112848 17 C 6.123515 5.110278 5.112420 4.808369 11.352097 18 C 6.363718 5.765510 5.467841 5.080053 11.220610 19 C 5.578521 5.239550 4.671422 5.041962 11.450343 20 C 4.687414 4.162807 3.462843 4.531857 11.493615 21 C 5.775343 4.322378 3.753822 2.410076 9.955275 22 C 7.085214 5.388963 5.041856 1.300434 8.874885 23 C 9.194636 7.251496 7.177755 2.308169 7.766551 24 C 9.301659 7.561663 7.250195 1.377874 6.863502 25 C 10.628406 8.974017 8.577667 2.459861 5.388405 26 C 11.808484 10.036382 9.746041 3.743065 4.831445 27 C 13.042409 11.337994 10.981133 4.881147 3.508998 28 C 13.212790 11.681959 11.180681 5.072638 2.595990 29 C 12.180108 10.794359 10.188610 4.225123 3.509229 30 C 10.852352 9.419878 8.847130 2.838792 4.832691 31 C 14.573935 13.090496 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511156 34 H 5.897450 4.200929 4.476121 4.096017 11.191129 35 H 7.402233 6.849367 6.548334 5.492660 10.938702 36 H 6.015906 4.868406 4.027414 2.570606 9.722506 37 H 10.054410 8.028795 8.069415 3.351693 7.732157 38 H 11.851309 9.951086 9.796679 4.099386 5.634643 39 H 13.955140 12.179138 11.887632 5.847074 3.488646 40 H 12.498577 11.270197 10.563915 4.858569 3.489129 41 H 10.072767 8.790671 8.116378 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132601 43 H 4.146392 2.796502 2.086430 5.127198 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682664 1.560882 0.000000 16 C 5.026571 5.057884 3.890901 2.586398 1.481530 17 C 5.719046 5.739038 4.980641 3.820039 2.454194 18 C 6.263775 5.854416 5.294662 4.365485 2.817868 19 C 5.707055 4.907975 4.480966 3.867359 2.423163 20 C 4.783793 3.852637 3.153200 2.665936 1.471834 21 C 5.472012 4.789833 2.596755 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671886 23 C 8.507181 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378412 6.036679 4.829440 4.723303 25 C 10.196600 9.648356 7.316118 6.184784 5.964262 26 C 11.282986 10.873928 8.500903 7.331642 7.179958 27 C 12.574875 12.065482 9.705306 8.582909 8.358602 28 C 12.881702 12.164961 9.877307 8.846299 8.505887 29 C 11.953050 11.092765 8.887780 7.932506 7.518604 30 C 10.587881 9.788091 7.558149 6.561166 6.185747 31 C 14.280699 13.503672 11.239642 10.244332 9.867935 32 H 1.080353 3.137420 4.463947 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138994 5.499963 4.171089 2.766606 2.224232 35 H 7.326268 6.901950 6.326201 5.358627 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329195 7.023244 5.722632 5.843322 38 H 11.212585 10.991835 8.604070 7.386353 7.348695 39 H 13.428760 13.007770 10.623922 9.478291 9.295992 40 H 12.381859 11.370868 9.270660 8.414851 7.923519 41 H 9.910556 8.973185 6.840474 5.934981 5.484283 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088580 4.138885 4.660648 4.591147 3.875186 23 C 4.716150 5.576513 6.321739 6.624445 6.135231 24 C 4.820883 5.567787 6.005782 6.185751 5.770233 25 C 6.076426 6.648223 6.898239 7.102499 6.836221 26 C 7.140236 7.693682 8.057595 8.377754 8.136467 27 C 8.348545 8.798979 9.029671 9.349496 9.199811 28 C 8.633536 8.990530 8.995606 9.219245 9.149844 29 C 7.788469 8.125178 7.983448 8.086725 8.024915 30 C 6.478320 6.915337 6.869565 6.946763 6.785771 31 C 9.999557 10.284694 10.206456 10.434268 10.433371 32 H 5.545080 6.156672 6.827322 6.427618 5.617478 33 H 5.554093 6.156222 6.029395 4.912749 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538454 6.342152 7.176934 7.585794 7.140504 38 H 7.184728 7.807727 8.355442 8.744895 8.444643 39 H 9.206404 9.654450 9.957239 10.338510 10.192700 40 H 8.290639 8.543274 8.221490 8.237871 8.248039 41 H 5.938961 6.356857 6.161870 6.097016 5.930155 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297427 7.325428 9.051928 9.463197 10.891766 33 H 5.004945 6.456868 8.791494 8.601550 9.775743 34 H 2.958483 3.054355 4.257488 4.664583 6.008194 35 H 4.881897 5.286498 6.702440 6.299601 7.006772 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718600 2.735295 2.162833 39 H 8.231051 6.870097 5.065384 4.654242 3.406311 40 H 6.949415 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477006 6.201731 7.348499 43 H 3.087604 4.117347 6.093125 6.141646 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615065 12.741048 11.366026 33 H 11.059400 12.181460 12.161587 11.015825 9.766577 34 H 6.925939 8.205670 8.662985 7.960903 6.633976 35 H 8.109525 8.965487 8.855038 7.866447 6.879984 36 H 6.272918 7.337065 7.316463 6.227069 4.935400 37 H 2.908882 4.244455 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730278 9.748830 8.657927 7.388612 43 H 8.523286 9.739194 9.983619 9.070117 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059094 5.528203 6.130949 0.000000 35 H 9.979587 7.856901 7.020265 4.186049 0.000000 36 H 8.635645 6.863086 4.858801 3.969500 5.130492 37 H 6.626117 9.746420 9.768506 4.951928 7.499816 38 H 4.586282 11.770464 11.275048 6.809525 8.467585 39 H 2.674206 14.048233 13.162634 8.982863 9.873224 40 H 2.674191 13.215145 11.196205 8.583204 8.042591 41 H 4.599868 10.737710 8.880618 6.245238 6.215698 42 H 11.057458 5.194264 2.568160 4.799963 6.248134 43 H 11.346099 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626176 2.241157 0.000000 39 H 8.338163 4.694480 2.459337 0.000000 40 H 6.546321 6.338275 4.959182 4.301983 0.000000 41 H 4.127267 4.792598 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849624 10.700958 8.920968 43 H 3.241993 6.968886 8.559617 10.612429 9.504733 41 42 43 41 H 0.000000 42 H 6.565885 0.000000 43 H 7.118346 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965003244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000031 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3275 2677. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000124 -0.000000996 2 9 0.000000148 0.000001427 -0.000000065 3 9 0.000000306 0.000001314 0.000001008 4 8 0.000000081 0.000000924 -0.000000809 5 1 0.000000124 0.000001245 -0.000000945 6 7 0.000000397 0.000002545 0.000000085 7 7 0.000000248 0.000001921 -0.000000520 8 7 0.000000290 0.000001580 -0.000000060 9 7 -0.000000041 -0.000000664 -0.000000003 10 7 -0.000000495 -0.000003704 0.000000638 11 6 0.000000340 0.000002475 -0.000000422 12 6 0.000000271 0.000001989 0.000000397 13 6 0.000000058 0.000000968 0.000000036 14 6 0.000000137 0.000000860 -0.000000136 15 6 0.000000086 0.000000807 0.000000228 16 6 0.000000207 0.000001036 -0.000000094 17 6 0.000000298 0.000001369 0.000000168 18 6 0.000000251 0.000001265 0.000000892 19 6 0.000000144 0.000001221 0.000001125 20 6 0.000000207 0.000001020 0.000000798 21 6 0.000000072 0.000000229 0.000000034 22 6 -0.000000054 -0.000000239 -0.000000353 23 6 -0.000000203 -0.000000873 -0.000001004 24 6 -0.000000209 -0.000001072 -0.000000422 25 6 -0.000000260 -0.000001623 -0.000000182 26 6 -0.000000345 -0.000002037 -0.000000557 27 6 -0.000000370 -0.000002449 -0.000000334 28 6 -0.000000402 -0.000002714 0.000000268 29 6 -0.000000366 -0.000002334 0.000000737 30 6 -0.000000231 -0.000001765 0.000000395 31 6 -0.000000413 -0.000003299 0.000000349 32 1 0.000000381 0.000002814 -0.000000715 33 1 0.000000328 0.000001849 0.000000788 34 1 0.000000103 0.000001015 -0.000000589 35 1 0.000000267 0.000001108 0.000001058 36 1 0.000000023 0.000000040 0.000000438 37 1 -0.000000255 -0.000001031 -0.000001383 38 1 -0.000000342 -0.000001943 -0.000001065 39 1 -0.000000445 -0.000002879 -0.000000687 40 1 -0.000000289 -0.000002410 0.000001083 41 1 -0.000000171 -0.000001438 0.000000684 42 1 0.000000150 0.000000811 0.000000445 43 1 0.000000100 0.000000768 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 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= -2.73D-12 DEPred=-4.01D-12 R= 6.81D-01 Trust test= 6.81D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.40833840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27530 0.72470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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=-7.475880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646303 5.301172 7.296621 2 9 0 -1.111845 7.921447 3.842677 3 9 0 3.888686 9.620257 3.883442 4 8 0 3.115059 5.624582 4.903695 5 1 0 3.257104 5.387645 3.965585 6 7 0 5.256368 7.457090 0.950235 7 7 0 4.349497 6.053179 2.457967 8 7 0 4.951254 7.088487 3.082108 9 7 0 2.054178 7.542690 8.479313 10 7 0 -0.390734 9.413253 15.446704 11 6 0 4.555723 6.320171 1.180938 12 6 0 5.483457 7.914700 2.169802 13 6 0 4.939469 7.173627 4.534506 14 6 0 3.539693 6.927058 5.063236 15 6 0 2.419469 8.005474 4.927337 16 6 0 1.063557 7.509392 4.595165 17 6 0 0.117154 8.360220 4.154958 18 6 0 0.345693 9.791541 4.256667 19 6 0 1.633339 10.180042 4.202786 20 6 0 2.658848 9.344523 4.365251 21 6 0 3.075370 7.577885 6.296565 22 6 0 2.296012 6.917899 7.364737 23 6 0 1.008613 5.522754 8.872120 24 6 0 1.323590 6.765069 9.351142 25 6 0 0.953258 7.318337 10.667591 26 6 0 0.296800 6.535707 11.627034 27 6 0 -0.052094 7.069628 12.857147 28 6 0 0.257855 8.404602 13.144288 29 6 0 0.916712 9.196126 12.197377 30 6 0 1.259935 8.651481 10.968993 31 6 0 -0.101445 8.963268 14.419640 32 1 0 4.187696 5.672910 0.398141 33 1 0 6.011209 8.818540 2.437667 34 1 0 0.834423 6.458592 4.722410 35 1 0 -0.485708 10.427523 4.555526 36 1 0 3.702614 8.371870 6.689585 37 1 0 0.444419 4.734137 9.347965 38 1 0 0.058278 5.498419 11.419092 39 1 0 -0.559624 6.460505 13.596459 40 1 0 1.154481 10.228831 12.426578 41 1 0 1.769673 9.255064 10.227676 42 1 0 5.325966 8.148594 4.820325 43 1 0 5.584697 6.391712 4.943947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138380 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826293 4.926263 4.195811 0.000000 5 H 3.701075 5.052027 4.280262 0.977940 0.000000 6 N 7.612960 7.009707 3.892755 4.855217 4.167972 7 N 5.593330 5.935833 3.868897 2.772926 1.977162 8 N 5.646177 6.167128 2.860252 2.972005 2.558034 9 N 2.567007 5.627216 5.366912 4.194002 5.144414 10 N 9.353213 11.721729 12.331477 11.738810 12.701509 11 C 6.848698 6.462992 4.317294 4.051947 3.210961 12 C 6.916542 6.804158 2.896339 4.281135 3.816738 13 C 4.688316 6.136470 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911979 16 C 3.537470 2.338462 3.597729 2.802920 3.116060 17 C 4.643933 1.341820 3.985708 4.126955 4.327972 18 C 5.576407 2.406877 3.566712 5.044957 5.287281 19 C 5.777140 3.573090 2.345619 4.841382 5.065564 20 C 5.095769 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865427 3.264342 2.399387 3.203693 22 C 1.743722 5.002550 4.686017 2.898316 3.849624 23 C 1.714043 5.961993 7.069035 4.493983 5.398894 24 C 2.543265 6.132841 6.680386 4.928474 5.885576 25 C 3.989073 7.155966 7.742109 6.384723 7.345214 26 C 4.700820 8.031237 9.076304 7.346837 8.293325 27 C 6.077124 9.116432 10.127331 8.681959 9.635337 28 C 6.764191 9.414324 10.021179 9.154207 10.116626 29 C 6.302410 8.691425 8.839346 8.413468 9.367196 30 C 4.985998 7.546037 7.619311 7.027905 7.980541 31 C 8.197742 10.676069 11.285577 10.585175 11.547822 32 H 7.361106 6.708642 5.274303 4.631728 3.697841 33 H 7.418471 7.315513 2.690375 4.966925 4.657323 34 H 2.936891 2.588790 4.475322 2.435106 2.754831 35 H 6.191813 2.679668 4.498744 6.012902 6.305318 36 H 3.745143 5.611309 3.076936 3.328997 4.065004 37 H 2.444190 6.548976 8.099268 5.260869 6.108050 38 H 4.422160 8.040044 9.404658 7.197932 8.111691 39 H 6.774815 9.878034 11.140655 9.474503 10.414998 40 H 7.130229 9.172982 8.990629 9.035305 9.972287 41 H 4.923370 7.130912 6.698723 6.582951 7.508873 42 H 5.270652 6.515582 2.260379 3.356441 3.554379 43 H 4.715432 6.956764 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142408 0.000000 10 N 15.680049 14.229096 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412549 12 C 1.322241 2.198673 1.340958 7.190847 14.595475 13 C 3.609401 2.432177 1.454939 4.901287 12.349213 14 C 4.488282 2.864763 2.437915 3.775625 11.377427 15 C 4.915898 3.692458 3.264302 3.600576 10.978897 16 C 5.555890 4.181576 4.192934 4.008621 11.112855 17 C 6.123513 5.110278 5.112420 4.808375 11.352108 18 C 6.363716 5.765511 5.467841 5.080059 11.220622 19 C 5.578520 5.239551 4.671422 5.041966 11.450351 20 C 4.687414 4.162808 3.462843 4.531858 11.493619 21 C 5.775343 4.322379 3.753822 2.410076 9.955275 22 C 7.085214 5.388964 5.041857 1.300434 8.874886 23 C 9.194636 7.251498 7.177756 2.308169 7.766551 24 C 9.301659 7.561664 7.250195 1.377874 6.863502 25 C 10.628406 8.974018 8.577666 2.459861 5.388405 26 C 11.808483 10.036382 9.746038 3.743065 4.831445 27 C 13.042409 11.337994 10.981130 4.881147 3.508998 28 C 13.212791 11.681960 11.180681 5.072638 2.595990 29 C 12.180109 10.794361 10.188611 4.225124 3.509229 30 C 10.852353 9.419880 8.847132 2.838793 4.832691 31 C 14.573935 13.090497 12.553254 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168223 33 H 2.153088 3.226285 2.128824 7.333988 14.511154 34 H 5.897448 4.200930 4.476121 4.096021 11.191135 35 H 7.402231 6.849368 6.548334 5.492667 10.938717 36 H 6.015905 4.868406 4.027414 2.570605 9.722505 37 H 10.054411 8.028796 8.069416 3.351693 7.732156 38 H 11.851307 9.951084 9.796674 4.099385 5.634643 39 H 13.955139 12.179137 11.887628 5.847073 3.488646 40 H 12.498578 11.270199 10.563918 4.858570 3.489129 41 H 10.072768 8.790673 8.116382 2.463725 5.650720 42 H 3.931999 3.305297 2.070177 4.945696 12.132598 43 H 4.146392 2.796501 2.086430 5.127195 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123137 2.682664 1.560882 0.000000 16 C 5.026571 5.057882 3.890901 2.586398 1.481530 17 C 5.719046 5.739036 4.980640 3.820039 2.454194 18 C 6.263775 5.854414 5.294662 4.365485 2.817868 19 C 5.707056 4.907973 4.480966 3.867359 2.423163 20 C 4.783794 3.852636 3.153200 2.665935 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175820 3.881168 2.616053 2.671887 23 C 8.507182 8.406348 6.082097 4.783935 4.869879 24 C 8.797548 8.378412 6.036678 4.829440 4.723305 25 C 10.196601 9.648355 7.316116 6.184784 5.964265 26 C 11.282987 10.873925 8.500898 7.331641 7.179963 27 C 12.574876 12.065479 9.705301 8.582908 8.358607 28 C 12.881703 12.164960 9.877305 8.846299 8.505890 29 C 11.953051 11.092766 8.887782 7.932507 7.518604 30 C 10.587882 9.788092 7.558151 6.561167 6.185746 31 C 14.280700 13.503671 11.239640 10.244332 9.867938 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445236 34 H 5.138994 5.499961 4.171089 2.766606 2.224232 35 H 7.326268 6.901948 6.326202 5.358627 3.800608 36 H 5.939904 4.879431 2.758616 2.181522 2.210482 37 H 9.280013 9.329196 7.023245 5.722633 5.843322 38 H 11.212585 10.991830 8.604061 7.386350 7.348702 39 H 13.428761 13.007766 10.623914 9.478290 9.295999 40 H 12.381861 11.370870 9.270663 8.414853 7.923517 41 H 9.910557 8.973188 6.840481 5.934984 5.484279 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063569 3.637937 2.650373 22 C 3.088581 4.138887 4.660650 4.591148 3.875186 23 C 4.716152 5.576516 6.321741 6.624446 6.135231 24 C 4.820887 5.567793 6.005788 6.185754 5.770234 25 C 6.076432 6.648232 6.898248 7.102505 6.836224 26 C 7.140249 7.693701 8.057614 8.377766 8.136474 27 C 8.348557 8.798998 9.029690 9.349509 9.199818 28 C 8.633543 8.990541 8.995617 9.219252 9.149848 29 C 7.788469 8.125179 7.983449 8.086726 8.024915 30 C 6.478319 6.915335 6.869563 6.946761 6.785770 31 C 9.999564 10.284705 10.206468 10.434276 10.433375 32 H 5.545081 6.156673 6.827323 6.427620 5.617480 33 H 5.554091 6.156218 6.029392 4.912746 3.902635 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382177 3.706151 2.727276 37 H 5.538454 6.342152 7.176935 7.585794 7.140503 38 H 7.184746 7.807753 8.355467 8.744912 8.444652 39 H 9.206420 9.654475 9.957264 10.338527 10.192709 40 H 8.290635 8.543269 8.221484 8.237866 8.248037 41 H 5.938952 6.356845 6.161857 6.097005 5.930149 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488304 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131517 3.774781 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297428 7.325429 9.051930 9.463199 10.891768 33 H 5.004944 6.456867 8.791493 8.601549 9.775741 34 H 2.958484 3.054356 4.257491 4.664587 6.008199 35 H 4.881898 5.286501 6.702442 6.299608 7.006783 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298199 4.843570 2.718601 2.735294 2.162833 39 H 8.231049 6.870097 5.065385 4.654242 3.406311 40 H 6.949416 6.155290 5.899373 4.635142 3.406684 41 H 4.468938 3.733068 4.043128 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201730 7.348497 43 H 3.087604 4.117347 6.093125 6.141644 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915180 13.234555 13.615067 12.741050 11.366028 33 H 11.059396 12.181456 12.161585 11.015825 9.766577 34 H 6.925952 8.205682 8.662991 7.960904 6.633975 35 H 8.109548 8.965511 8.855051 7.866448 6.879982 36 H 6.272915 7.337062 7.316462 6.227071 4.935402 37 H 2.908883 4.244455 5.283862 5.315219 4.317220 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615404 9.730272 9.748828 8.657929 7.388614 43 H 8.523276 9.739184 9.983615 9.070119 7.753148 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059101 5.528204 6.130947 0.000000 35 H 9.979602 7.856901 7.020262 4.186049 0.000000 36 H 8.635645 6.863087 4.858799 3.969500 5.130493 37 H 6.626116 9.746422 9.768505 4.951929 7.499816 38 H 4.586282 11.770467 11.275042 6.809543 8.467616 39 H 2.674206 14.048236 13.162629 8.982879 9.873255 40 H 2.674191 13.215146 11.196207 8.583200 8.042584 41 H 4.599868 10.737710 8.880620 6.245230 6.215681 42 H 11.057455 5.194264 2.568160 4.799964 6.248135 43 H 11.346095 4.809640 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626171 2.241160 0.000000 39 H 8.338159 4.694481 2.459337 0.000000 40 H 6.546325 6.338273 4.959182 4.301983 0.000000 41 H 4.127272 4.792596 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849615 10.700950 8.920972 43 H 3.241993 6.968887 8.559601 10.612416 9.504739 41 42 43 41 H 0.000000 42 H 6.565892 0.000000 43 H 7.118356 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963174209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000020 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2026 755. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000092 -0.000000184 -0.000001033 2 9 0.000000212 0.000001455 -0.000000048 3 9 0.000000264 0.000001290 0.000001000 4 8 0.000000083 0.000000863 -0.000000815 5 1 0.000000118 0.000001275 -0.000000904 6 7 0.000000382 0.000002545 0.000000120 7 7 0.000000238 0.000001910 -0.000000520 8 7 0.000000252 0.000001577 -0.000000045 9 7 -0.000000142 -0.000000680 -0.000000003 10 7 -0.000000503 -0.000003704 0.000000612 11 6 0.000000344 0.000002498 -0.000000408 12 6 0.000000304 0.000001979 0.000000351 13 6 0.000000133 0.000000965 -0.000000004 14 6 0.000000103 0.000000776 -0.000000191 15 6 0.000000150 0.000000875 0.000000200 16 6 0.000000153 0.000001047 -0.000000116 17 6 0.000000196 0.000001304 0.000000189 18 6 0.000000275 0.000001259 0.000000879 19 6 0.000000218 0.000001199 0.000001120 20 6 0.000000205 0.000001103 0.000000798 21 6 0.000000050 0.000000245 0.000000046 22 6 -0.000000051 -0.000000218 -0.000000276 23 6 -0.000000170 -0.000000833 -0.000000974 24 6 -0.000000187 -0.000001031 -0.000000439 25 6 -0.000000252 -0.000001624 -0.000000190 26 6 -0.000000357 -0.000002010 -0.000000634 27 6 -0.000000462 -0.000002622 -0.000000411 28 6 -0.000000372 -0.000002721 0.000000188 29 6 -0.000000224 -0.000002268 0.000000600 30 6 -0.000000192 -0.000001824 0.000000404 31 6 -0.000000475 -0.000003204 0.000000597 32 1 0.000000364 0.000002821 -0.000000712 33 1 0.000000335 0.000001858 0.000000797 34 1 0.000000104 0.000000993 -0.000000585 35 1 0.000000244 0.000001115 0.000001077 36 1 0.000000037 0.000000054 0.000000449 37 1 -0.000000241 -0.000001030 -0.000001383 38 1 -0.000000392 -0.000001911 -0.000001070 39 1 -0.000000513 -0.000002860 -0.000000678 40 1 -0.000000250 -0.000002412 0.000001128 41 1 -0.000000133 -0.000001466 0.000000733 42 1 0.000000154 0.000000831 0.000000454 43 1 0.000000091 0.000000767 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000048 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.00D-11 DEPred=-7.48D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.50724476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27607 0.72393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.510489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646305 5.301171 7.296622 2 9 0 -1.111848 7.921438 3.842679 3 9 0 3.888680 9.620258 3.883440 4 8 0 3.115063 5.624582 4.903695 5 1 0 3.257109 5.387645 3.965585 6 7 0 5.256368 7.457092 0.950235 7 7 0 4.349502 6.053179 2.457968 8 7 0 4.951255 7.088490 3.082108 9 7 0 2.054178 7.542689 8.479313 10 7 0 -0.390730 9.413255 15.446704 11 6 0 4.555727 6.320171 1.180938 12 6 0 5.483455 7.914704 2.169802 13 6 0 4.939469 7.173631 4.534506 14 6 0 3.539694 6.927059 5.063235 15 6 0 2.419467 8.005472 4.927336 16 6 0 1.063556 7.509388 4.595165 17 6 0 0.117151 8.360214 4.154959 18 6 0 0.345687 9.791535 4.256669 19 6 0 1.633333 10.180039 4.202786 20 6 0 2.658843 9.344522 4.365250 21 6 0 3.075370 7.577886 6.296565 22 6 0 2.296013 6.917899 7.364737 23 6 0 1.008615 5.522753 8.872121 24 6 0 1.323591 6.765069 9.351142 25 6 0 0.953259 7.318337 10.667591 26 6 0 0.296785 6.535713 11.627027 27 6 0 -0.052109 7.069634 12.857140 28 6 0 0.257857 8.404603 13.144288 29 6 0 0.916729 9.196121 12.197383 30 6 0 1.259951 8.651476 10.968999 31 6 0 -0.101442 8.963270 14.419640 32 1 0 4.187704 5.672907 0.398142 33 1 0 6.011203 8.818546 2.437666 34 1 0 0.834424 6.458588 4.722410 35 1 0 -0.485715 10.427515 4.555528 36 1 0 3.702612 8.371872 6.689585 37 1 0 0.444423 4.734135 9.347966 38 1 0 0.058249 5.498429 11.419080 39 1 0 -0.559651 6.460516 13.596448 40 1 0 1.154510 10.228823 12.426588 41 1 0 1.769701 9.255055 10.227687 42 1 0 5.325963 8.148599 4.820324 43 1 0 5.584699 6.391719 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826295 4.926264 4.195812 0.000000 5 H 3.701077 5.052029 4.280262 0.977940 0.000000 6 N 7.612961 7.009709 3.892756 4.855217 4.167971 7 N 5.593332 5.935837 3.868899 2.772926 1.977162 8 N 5.646178 6.167129 2.860253 2.972004 2.558034 9 N 2.567007 5.627215 5.366912 4.194003 5.144415 10 N 9.353213 11.721729 12.331475 11.738810 12.701510 11 C 6.848699 6.462997 4.317296 4.051947 3.210961 12 C 6.916542 6.804159 2.896339 4.281135 3.816737 13 C 4.688317 6.136471 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677572 3.695095 2.419884 2.480534 2.911980 16 C 3.537469 2.338462 3.597728 2.802920 3.116061 17 C 4.643932 1.341820 3.985707 4.126955 4.327974 18 C 5.576405 2.406877 3.566712 5.044957 5.287282 19 C 5.777139 3.573090 2.345619 4.841382 5.065565 20 C 5.095769 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865426 3.264342 2.399387 3.203693 22 C 1.743722 5.002549 4.686018 2.898316 3.849625 23 C 1.714043 5.961991 7.069035 4.493984 5.398895 24 C 2.543265 6.132840 6.680386 4.928475 5.885577 25 C 3.989074 7.155964 7.742109 6.384724 7.345215 26 C 4.700820 8.031224 9.076303 7.346839 8.293327 27 C 6.077124 9.116421 10.127329 8.681961 9.635339 28 C 6.764191 9.414323 10.021178 9.154208 10.116627 29 C 6.302411 8.691434 8.839346 8.413468 9.367196 30 C 4.985998 7.546047 7.619311 7.027905 7.980542 31 C 8.197742 10.676068 11.285576 10.585176 11.547823 32 H 7.361108 6.708649 5.274306 4.631728 3.697841 33 H 7.418471 7.315512 2.690373 4.966924 4.657323 34 H 2.936891 2.588790 4.475322 2.435106 2.754832 35 H 6.191810 2.679668 4.498744 6.012902 6.305319 36 H 3.745143 5.611308 3.076936 3.328997 4.065004 37 H 2.444190 6.548974 8.099268 5.260870 6.108052 38 H 4.422160 8.040022 9.404656 7.197935 8.111694 39 H 6.774816 9.878017 11.140653 9.474505 10.415000 40 H 7.130229 9.172998 8.990629 9.035304 9.972286 41 H 4.923370 7.130932 6.698725 6.582949 7.508872 42 H 5.270653 6.515581 2.260379 3.356441 3.554378 43 H 4.715434 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613906 6.142408 0.000000 10 N 15.680049 14.229097 13.668379 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190846 14.595474 13 C 3.609401 2.432177 1.454939 4.901287 12.349211 14 C 4.488283 2.864764 2.437915 3.775625 11.377426 15 C 4.915899 3.692461 3.264303 3.600576 10.978896 16 C 5.555891 4.181579 4.192934 4.008622 11.112855 17 C 6.123515 5.110282 5.112421 4.808374 11.352108 18 C 6.363719 5.765516 5.467843 5.080057 11.220620 19 C 5.578523 5.239555 4.671424 5.041964 11.450348 20 C 4.687415 4.162811 3.462844 4.531858 11.493617 21 C 5.775343 4.322380 3.753823 2.410075 9.955274 22 C 7.085215 5.388965 5.041857 1.300434 8.874885 23 C 9.194637 7.251499 7.177757 2.308169 7.766551 24 C 9.301660 7.561665 7.250196 1.377874 6.863502 25 C 10.628406 8.974019 8.577666 2.459861 5.388405 26 C 11.808485 10.036384 9.746040 3.743065 4.831445 27 C 13.042410 11.337996 10.981132 4.881147 3.508997 28 C 13.212790 11.681961 11.180680 5.072638 2.595990 29 C 12.180108 10.794361 10.188609 4.225123 3.509229 30 C 10.852352 9.419880 8.847130 2.838792 4.832690 31 C 14.573935 13.090498 12.553254 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168224 33 H 2.153088 3.226285 2.128824 7.333987 14.511151 34 H 5.897449 4.200932 4.476121 4.096022 11.191137 35 H 7.402234 6.849373 6.548336 5.492665 10.938714 36 H 6.015906 4.868407 4.027415 2.570604 9.722503 37 H 10.054412 8.028798 8.069417 3.351693 7.732157 38 H 11.851310 9.951088 9.796679 4.099386 5.634643 39 H 13.955141 12.179140 11.887631 5.847073 3.488646 40 H 12.498577 11.270198 10.563914 4.858569 3.489129 41 H 10.072767 8.790672 8.116378 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945696 12.132596 43 H 4.146392 2.796501 2.086430 5.127194 12.455655 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630264 4.123137 2.682664 1.560882 0.000000 16 C 5.026574 5.057882 3.890901 2.586398 1.481530 17 C 5.719050 5.739037 4.980641 3.820039 2.454193 18 C 6.263779 5.854415 5.294663 4.365485 2.817868 19 C 5.707060 4.907974 4.480967 3.867359 2.423163 20 C 4.783797 3.852637 3.153200 2.665936 1.471834 21 C 5.472014 4.789832 2.596755 1.469787 1.577284 22 C 6.610821 6.175821 3.881168 2.616053 2.671887 23 C 8.507183 8.406349 6.082098 4.783936 4.869879 24 C 8.797549 8.378412 6.036678 4.829441 4.723304 25 C 10.196602 9.648355 7.316116 6.184784 5.964264 26 C 11.282988 10.873927 8.500901 7.331642 7.179960 27 C 12.574877 12.065480 9.705303 8.582909 8.358605 28 C 12.881704 12.164959 9.877304 8.846299 8.505890 29 C 11.953052 11.092763 8.887777 7.932506 7.518607 30 C 10.587883 9.788089 7.558147 6.561165 6.185749 31 C 14.280701 13.503670 11.239638 10.244332 9.867937 32 H 1.080353 3.137420 4.463948 4.874003 5.392691 33 H 3.152722 1.080370 2.872472 4.071817 4.445235 34 H 5.138996 5.499961 4.171089 2.766606 2.224232 35 H 7.326273 6.901949 6.326202 5.358627 3.800608 36 H 5.939905 4.879431 2.758616 2.181522 2.210482 37 H 9.280014 9.329196 7.023245 5.722633 5.843322 38 H 11.212588 10.991834 8.604068 7.386353 7.348698 39 H 13.428762 13.007768 10.623919 9.478291 9.295995 40 H 12.381861 11.370865 9.270657 8.414851 7.923521 41 H 9.910557 8.973184 6.840473 5.934981 5.484284 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088581 4.138887 4.660649 4.591147 3.875186 23 C 4.716151 5.576514 6.321738 6.624444 6.135230 24 C 4.820887 5.567792 6.005786 6.185752 5.770234 25 C 6.076432 6.648230 6.898245 7.102502 6.836223 26 C 7.140243 7.693691 8.057603 8.377758 8.136469 27 C 8.348552 8.798989 9.029679 9.349501 9.199814 28 C 8.633543 8.990540 8.995614 9.219249 9.149846 29 C 7.788475 8.125186 7.983455 8.086729 8.024916 30 C 6.478325 6.915343 6.869570 6.946766 6.785773 31 C 9.999565 10.284704 10.206465 10.434274 10.433373 32 H 5.545085 6.156678 6.827329 6.427625 5.617484 33 H 5.554089 6.156217 6.029391 4.912745 3.902634 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538454 6.342151 7.176932 7.585792 7.140503 38 H 7.184735 7.807736 8.355449 8.744899 8.444646 39 H 9.206412 9.654461 9.957249 10.338515 10.192703 40 H 8.290644 8.543282 8.221496 8.237874 8.248041 41 H 5.938964 6.356861 6.161874 6.097017 5.930155 42 H 4.315947 5.255398 5.274476 4.259533 2.958184 43 H 4.670286 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297429 7.325431 9.051931 9.463201 10.891770 33 H 5.004943 6.456867 8.791493 8.601548 9.775740 34 H 2.958484 3.054357 4.257491 4.664588 6.008200 35 H 4.881898 5.286499 6.702439 6.299605 7.006779 36 H 1.085501 2.132695 4.487601 3.914773 4.949082 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949414 6.155289 5.899374 4.635142 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477007 6.201730 7.348497 43 H 3.087604 4.117347 6.093127 6.141645 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915181 13.234557 13.615069 12.741052 11.366030 33 H 11.059397 12.181457 12.161583 11.015821 9.766573 34 H 6.925947 8.205678 8.662993 7.960910 6.633982 35 H 8.109534 8.965498 8.855048 7.866456 6.879991 36 H 6.272916 7.337063 7.316461 6.227067 4.935398 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615407 9.730274 9.748826 8.657924 7.388609 43 H 8.523281 9.739188 9.983613 9.070113 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027497 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059103 5.528206 6.130946 0.000000 35 H 9.979599 7.856908 7.020261 4.186049 0.000000 36 H 8.635643 6.863088 4.858799 3.969500 5.130492 37 H 6.626117 9.746424 9.768505 4.951929 7.499813 38 H 4.586282 11.770468 11.275046 6.809534 8.467594 39 H 2.674206 14.048237 13.162631 8.982872 9.873236 40 H 2.674191 13.215148 11.196201 8.583210 8.042600 41 H 4.599868 10.737713 8.880614 6.245242 6.215702 42 H 11.057453 5.194264 2.568160 4.799963 6.248134 43 H 11.346093 4.809640 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241159 0.000000 39 H 8.338161 4.694481 2.459337 0.000000 40 H 6.546319 6.338275 4.959182 4.301983 0.000000 41 H 4.127266 4.792598 4.296595 4.958214 2.482307 42 H 2.485811 7.482482 8.849622 10.700954 8.920964 43 H 3.241992 6.968888 8.559612 10.612423 9.504728 41 42 43 41 H 0.000000 42 H 6.565883 0.000000 43 H 7.118343 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962332595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000010 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1845 685. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000068 -0.000000149 -0.000001085 2 9 0.000000232 0.000001469 -0.000000072 3 9 0.000000227 0.000001264 0.000001010 4 8 0.000000068 0.000000777 -0.000000811 5 1 0.000000113 0.000001296 -0.000000864 6 7 0.000000379 0.000002530 0.000000175 7 7 0.000000220 0.000001900 -0.000000527 8 7 0.000000206 0.000001593 -0.000000038 9 7 -0.000000122 -0.000000679 -0.000000036 10 7 -0.000000514 -0.000003693 0.000000665 11 6 0.000000339 0.000002483 -0.000000416 12 6 0.000000347 0.000002008 0.000000345 13 6 0.000000194 0.000000971 -0.000000018 14 6 0.000000072 0.000000797 -0.000000230 15 6 0.000000142 0.000000908 0.000000161 16 6 0.000000147 0.000001064 -0.000000101 17 6 0.000000158 0.000001237 0.000000233 18 6 0.000000225 0.000001236 0.000000819 19 6 0.000000328 0.000001194 0.000001112 20 6 0.000000237 0.000001145 0.000000834 21 6 0.000000050 0.000000234 0.000000083 22 6 -0.000000056 -0.000000223 -0.000000277 23 6 -0.000000196 -0.000000823 -0.000000983 24 6 -0.000000161 -0.000001062 -0.000000427 25 6 -0.000000250 -0.000001631 -0.000000203 26 6 -0.000000323 -0.000002055 -0.000000567 27 6 -0.000000380 -0.000002593 -0.000000369 28 6 -0.000000388 -0.000002671 0.000000268 29 6 -0.000000314 -0.000002298 0.000000596 30 6 -0.000000255 -0.000001721 0.000000416 31 6 -0.000000428 -0.000003272 0.000000408 32 1 0.000000350 0.000002821 -0.000000709 33 1 0.000000341 0.000001862 0.000000800 34 1 0.000000104 0.000001011 -0.000000585 35 1 0.000000223 0.000001126 0.000001092 36 1 0.000000038 0.000000054 0.000000446 37 1 -0.000000247 -0.000001022 -0.000001377 38 1 -0.000000331 -0.000001935 -0.000001053 39 1 -0.000000446 -0.000002887 -0.000000666 40 1 -0.000000306 -0.000002406 0.000001089 41 1 -0.000000196 -0.000001458 0.000000710 42 1 0.000000159 0.000000831 0.000000453 43 1 0.000000081 0.000000764 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000042 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -3.64D-12 DEPred=-1.51D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.02860073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58286 0.41714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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-3.13098 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.494200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646321 5.301164 7.296627 2 9 0 -1.111846 7.921448 3.842697 3 9 0 3.888686 9.620255 3.883440 4 8 0 3.115063 5.624580 4.903695 5 1 0 3.257101 5.387646 3.965583 6 7 0 5.256360 7.457093 0.950229 7 7 0 4.349486 6.053185 2.457961 8 7 0 4.951251 7.088488 3.082103 9 7 0 2.054183 7.542688 8.479313 10 7 0 -0.390754 9.413261 15.446692 11 6 0 4.555709 6.320178 1.180932 12 6 0 5.483456 7.914699 2.169797 13 6 0 4.939471 7.173625 4.534501 14 6 0 3.539698 6.927055 5.063235 15 6 0 2.419473 8.005472 4.927341 16 6 0 1.063560 7.509391 4.595174 17 6 0 0.117155 8.360220 4.154973 18 6 0 0.345695 9.791541 4.256683 19 6 0 1.633342 10.180041 4.202796 20 6 0 2.658850 9.344522 4.365255 21 6 0 3.075379 7.577882 6.296567 22 6 0 2.296022 6.917895 7.364739 23 6 0 1.008628 5.522748 8.872124 24 6 0 1.323598 6.765066 9.351143 25 6 0 0.953260 7.318336 10.667590 26 6 0 0.296794 6.535709 11.627029 27 6 0 -0.052105 7.069632 12.857140 28 6 0 0.257846 8.404606 13.144281 29 6 0 0.916709 9.196127 12.197373 30 6 0 1.259938 8.651480 10.968992 31 6 0 -0.101460 8.963275 14.419630 32 1 0 4.187676 5.672921 0.398135 33 1 0 6.011215 8.818535 2.437662 34 1 0 0.834425 6.458591 4.722420 35 1 0 -0.485704 10.427523 4.555546 36 1 0 3.702624 8.371866 6.689586 37 1 0 0.444438 4.734129 9.347970 38 1 0 0.058271 5.498421 11.419087 39 1 0 -0.559641 6.460512 13.596450 40 1 0 1.154479 10.228832 12.426573 41 1 0 1.769681 9.255061 10.227676 42 1 0 5.325970 8.148591 4.820320 43 1 0 5.584700 6.391709 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701074 5.052025 4.280260 0.977940 0.000000 6 N 7.612961 7.009711 3.892753 4.855219 4.167973 7 N 5.593328 5.935828 3.868890 2.772925 1.977162 8 N 5.646176 6.167129 2.860250 2.972005 2.558035 9 N 2.567007 5.627203 5.366912 4.194002 5.144413 10 N 9.353213 11.721697 12.331475 11.738810 12.701508 11 C 6.848697 6.462990 4.317288 4.051947 3.210962 12 C 6.916542 6.804164 2.896340 4.281137 3.816739 13 C 4.688314 6.136471 2.741173 2.421634 2.518682 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911977 16 C 3.537474 2.338462 3.597728 2.802921 3.116058 17 C 4.643938 1.341820 3.985707 4.126956 4.327970 18 C 5.576412 2.406877 3.566712 5.044957 5.287279 19 C 5.777144 3.573090 2.345619 4.841382 5.065562 20 C 5.095772 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865426 3.264343 2.399387 3.203692 22 C 1.743722 5.002546 4.686019 2.898315 3.849623 23 C 1.714043 5.961989 7.069036 4.493982 5.398892 24 C 2.543265 6.132828 6.680386 4.928474 5.885574 25 C 3.989074 7.155946 7.742109 6.384723 7.345213 26 C 4.700820 8.031212 9.076304 7.346838 8.293325 27 C 6.077124 9.116404 10.127329 8.681960 9.635337 28 C 6.764191 9.414296 10.021177 9.154207 10.116625 29 C 6.302411 8.691401 8.839344 8.413468 9.367194 30 C 4.985998 7.546018 7.619310 7.027905 7.980540 31 C 8.197742 10.676039 11.285575 10.585176 11.547821 32 H 7.361105 6.708637 5.274295 4.631727 3.697841 33 H 7.418472 7.315523 2.690382 4.966927 4.657326 34 H 2.936895 2.588790 4.475322 2.435106 2.754830 35 H 6.191818 2.679668 4.498744 6.012902 6.305316 36 H 3.745142 5.611308 3.076938 3.328997 4.065004 37 H 2.444190 6.548974 8.099269 5.260868 6.108049 38 H 4.422160 8.040020 9.404657 7.197933 8.111691 39 H 6.774816 9.878004 11.140653 9.474504 10.414997 40 H 7.130229 9.172959 8.990628 9.035305 9.972285 41 H 4.923370 7.130897 6.698723 6.582950 7.508871 42 H 5.270650 6.515583 2.260381 3.356441 3.554379 43 H 4.715428 6.956764 3.797977 2.586352 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613903 6.142409 0.000000 10 N 15.680049 14.229094 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595478 13 C 3.609401 2.432177 1.454939 4.901290 12.349219 14 C 4.488283 2.864761 2.437915 3.775626 11.377428 15 C 4.915899 3.692453 3.264301 3.600572 10.978889 16 C 5.555892 4.181570 4.192934 4.008613 11.112839 17 C 6.123516 5.110273 5.112420 4.808363 11.352084 18 C 6.363718 5.765505 5.467841 5.080048 11.220596 19 C 5.578521 5.239545 4.671421 5.041958 11.450333 20 C 4.687413 4.162802 3.462842 4.531854 11.493610 21 C 5.775343 4.322377 3.753822 2.410076 9.955275 22 C 7.085215 5.388961 5.041857 1.300434 8.874885 23 C 9.194637 7.251495 7.177755 2.308169 7.766551 24 C 9.301660 7.561662 7.250196 1.377874 6.863502 25 C 10.628406 8.974016 8.577667 2.459861 5.388405 26 C 11.808484 10.036381 9.746040 3.743065 4.831445 27 C 13.042409 11.337993 10.981133 4.881147 3.508997 28 C 13.212791 11.681958 11.180683 5.072638 2.595990 29 C 12.180108 10.794358 10.188612 4.225124 3.509229 30 C 10.852352 9.419877 8.847133 2.838793 4.832691 31 C 14.573935 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333992 14.511160 34 H 5.897451 4.200926 4.476122 4.096013 11.191120 35 H 7.402234 6.849362 6.548334 5.492654 10.938684 36 H 6.015906 4.868405 4.027415 2.570607 9.722508 37 H 10.054411 8.028794 8.069416 3.351693 7.732156 38 H 11.851309 9.951084 9.796677 4.099386 5.634643 39 H 13.955140 12.179137 11.887632 5.847073 3.488646 40 H 12.498577 11.270196 10.563918 4.858570 3.489129 41 H 10.072767 8.790670 8.116382 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132605 43 H 4.146391 2.796504 2.086430 5.127200 12.455668 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622930 1.516484 0.000000 15 C 4.630259 4.123140 2.682664 1.560882 0.000000 16 C 5.026568 5.057887 3.890901 2.586398 1.481530 17 C 5.719043 5.739042 4.980641 3.820039 2.454194 18 C 6.263770 5.854419 5.294662 4.365485 2.817868 19 C 5.707051 4.907977 4.480966 3.867358 2.423163 20 C 4.783789 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671886 23 C 8.507180 8.406350 6.082097 4.783935 4.869879 24 C 8.797546 8.378413 6.036680 4.829441 4.723302 25 C 10.196599 9.648358 7.316119 6.184784 5.964260 26 C 11.282985 10.873928 8.500903 7.331642 7.179958 27 C 12.574874 12.065483 9.705306 8.582909 8.358601 28 C 12.881700 12.164963 9.877310 8.846300 8.505884 29 C 11.953048 11.092768 8.887786 7.932507 7.518599 30 C 10.587879 9.788094 7.558154 6.561167 6.185741 31 C 14.280697 13.503674 11.239645 10.244333 9.867931 32 H 1.080353 3.137420 4.463948 4.874001 5.392683 33 H 3.152722 1.080370 2.872472 4.071821 4.445242 34 H 5.138992 5.499965 4.171090 2.766606 2.224232 35 H 7.326264 6.901953 6.326201 5.358627 3.800608 36 H 5.939903 4.879432 2.758617 2.181523 2.210482 37 H 9.280012 9.329196 7.023244 5.722632 5.843322 38 H 11.212585 10.991834 8.604067 7.386352 7.348698 39 H 13.428759 13.007770 10.623921 9.478291 9.295993 40 H 12.381857 11.370871 9.270667 8.414853 7.923511 41 H 9.910554 8.973189 6.840482 5.934983 5.484274 42 H 4.145062 2.665479 1.087030 2.177596 2.911986 43 H 3.901814 3.166324 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716150 5.576512 6.321738 6.624445 6.135231 24 C 4.820879 5.567783 6.005778 6.185748 5.770231 25 C 6.076421 6.648216 6.898232 7.102494 6.836219 26 C 7.140236 7.693682 8.057595 8.377754 8.136467 27 C 8.348543 8.798976 9.029668 9.349494 9.199810 28 C 8.633529 8.990519 8.995594 9.219236 9.149840 29 C 7.788457 8.125160 7.983429 8.086712 8.024907 30 C 6.478308 6.915319 6.869547 6.946750 6.785764 31 C 9.999549 10.284681 10.206443 10.434259 10.433366 32 H 5.545076 6.156666 6.827315 6.427612 5.617473 33 H 5.554098 6.156228 6.029402 4.912755 3.902643 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727276 37 H 5.538453 6.342151 7.176934 7.585794 7.140504 38 H 7.184733 7.807735 8.355449 8.744900 8.444646 39 H 9.206405 9.654452 9.957241 10.338511 10.192701 40 H 8.290623 8.543250 8.221464 8.237852 8.248029 41 H 5.938943 6.356832 6.161844 6.096996 5.930144 42 H 4.315948 5.255400 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488304 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297426 7.325427 9.051927 9.463196 10.891764 33 H 5.004947 6.456870 8.791496 8.601553 9.775746 34 H 2.958483 3.054353 4.257487 4.664579 6.008189 35 H 4.881897 5.286497 6.702439 6.299596 7.006764 36 H 1.085501 2.132696 4.487601 3.914774 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949416 6.155290 5.899374 4.635142 3.406684 41 H 4.468938 3.733068 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348502 43 H 3.087605 4.117348 6.093126 6.141648 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615062 12.741044 11.366023 33 H 11.059401 12.181462 12.161591 11.015830 9.766582 34 H 6.925939 8.205668 8.662977 7.960892 6.633964 35 H 8.109525 8.965484 8.855023 7.866423 6.879962 36 H 6.272917 7.337065 7.316465 6.227073 4.935404 37 H 2.908883 4.244455 5.283862 5.315220 4.317220 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730278 9.748834 8.657933 7.388618 43 H 8.523285 9.739195 9.983625 9.070127 7.753154 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059086 5.528200 6.130954 0.000000 35 H 9.979571 7.856894 7.020273 4.186049 0.000000 36 H 8.635647 6.863085 4.858802 3.969499 5.130491 37 H 6.626116 9.746420 9.768507 4.951927 7.499815 38 H 4.586282 11.770464 11.275048 6.809530 8.467594 39 H 2.674206 14.048232 13.162635 8.982864 9.873226 40 H 2.674191 13.215140 11.196212 8.583189 8.042559 41 H 4.599868 10.737705 8.880624 6.245222 6.215665 42 H 11.057462 5.194264 2.568160 4.799964 6.248135 43 H 11.346105 4.809643 3.514658 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241159 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546326 6.338274 4.959182 4.301983 0.000000 41 H 4.127273 4.792597 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849621 10.700957 8.920977 43 H 3.241993 6.968886 8.559611 10.612428 9.504746 41 42 43 41 H 0.000000 42 H 6.565894 0.000000 43 H 7.118360 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967293539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2015 765. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000142 -0.000000160 -0.000001039 2 9 0.000000199 0.000001441 -0.000000074 3 9 0.000000258 0.000001305 0.000001043 4 8 0.000000073 0.000000921 -0.000000817 5 1 0.000000142 0.000001256 -0.000000914 6 7 0.000000387 0.000002550 0.000000116 7 7 0.000000305 0.000001876 -0.000000536 8 7 0.000000238 0.000001616 -0.000000052 9 7 -0.000000068 -0.000000741 0.000000001 10 7 -0.000000460 -0.000003718 0.000000617 11 6 0.000000368 0.000002449 -0.000000374 12 6 0.000000243 0.000002001 0.000000361 13 6 0.000000097 0.000000967 -0.000000020 14 6 0.000000143 0.000000697 -0.000000202 15 6 0.000000116 0.000000903 0.000000269 16 6 0.000000121 0.000001065 -0.000000115 17 6 0.000000254 0.000001293 0.000000196 18 6 0.000000236 0.000001218 0.000000857 19 6 0.000000257 0.000001211 0.000001115 20 6 0.000000218 0.000001100 0.000000773 21 6 0.000000006 0.000000262 0.000000032 22 6 -0.000000046 -0.000000191 -0.000000286 23 6 -0.000000197 -0.000000797 -0.000000987 24 6 -0.000000192 -0.000001042 -0.000000411 25 6 -0.000000263 -0.000001611 -0.000000189 26 6 -0.000000336 -0.000001998 -0.000000648 27 6 -0.000000432 -0.000002612 -0.000000389 28 6 -0.000000350 -0.000002747 0.000000161 29 6 -0.000000233 -0.000002266 0.000000598 30 6 -0.000000231 -0.000001842 0.000000391 31 6 -0.000000521 -0.000003181 0.000000628 32 1 0.000000396 0.000002808 -0.000000719 33 1 0.000000309 0.000001877 0.000000795 34 1 0.000000108 0.000001001 -0.000000591 35 1 0.000000242 0.000001130 0.000001076 36 1 0.000000037 0.000000054 0.000000450 37 1 -0.000000250 -0.000001032 -0.000001381 38 1 -0.000000383 -0.000001920 -0.000001069 39 1 -0.000000494 -0.000002866 -0.000000669 40 1 -0.000000255 -0.000002413 0.000001129 41 1 -0.000000147 -0.000001458 0.000000722 42 1 0.000000146 0.000000836 0.000000460 43 1 0.000000104 0.000000758 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000055 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= -8.19D-12 DEPred=-9.49D-12 R= 8.62D-01 Trust test= 8.62D-01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.45458873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54926 0.45074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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-0.00000 -0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.468055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646283 5.301181 7.296615 2 9 0 -1.111846 7.921432 3.842648 3 9 0 3.888679 9.620261 3.883443 4 8 0 3.115059 5.624585 4.903698 5 1 0 3.257113 5.387645 3.965590 6 7 0 5.256376 7.457088 0.950243 7 7 0 4.349517 6.053172 2.457977 8 7 0 4.951258 7.088490 3.082116 9 7 0 2.054171 7.542693 8.479314 10 7 0 -0.390701 9.413242 15.446722 11 6 0 4.555744 6.320161 1.180947 12 6 0 5.483454 7.914706 2.169809 13 6 0 4.939466 7.173635 4.534513 14 6 0 3.539689 6.927063 5.063237 15 6 0 2.419460 8.005475 4.927331 16 6 0 1.063553 7.509388 4.595153 17 6 0 0.117150 8.360211 4.154936 18 6 0 0.345682 9.791533 4.256642 19 6 0 1.633328 10.180039 4.202768 20 6 0 2.658838 9.344524 4.365243 21 6 0 3.075358 7.577892 6.296563 22 6 0 2.295999 6.917905 7.364734 23 6 0 1.008597 5.522762 8.872116 24 6 0 1.323582 6.765074 9.351141 25 6 0 0.953257 7.318338 10.667594 26 6 0 0.296786 6.535712 11.627030 27 6 0 -0.052100 7.069630 12.857147 28 6 0 0.257871 8.404597 13.144298 29 6 0 0.916740 9.196117 12.197392 30 6 0 1.259954 8.651476 10.969005 31 6 0 -0.101420 8.963259 14.419655 32 1 0 4.187729 5.672892 0.398152 33 1 0 6.011193 8.818554 2.437672 34 1 0 0.834421 6.458588 4.722399 35 1 0 -0.485723 10.427513 4.555492 36 1 0 3.702598 8.371880 6.689584 37 1 0 0.444401 4.734145 9.347959 38 1 0 0.058247 5.498429 11.419081 39 1 0 -0.559640 6.460510 13.596455 40 1 0 1.154524 10.228817 12.426601 41 1 0 1.769702 9.255056 10.227692 42 1 0 5.325957 8.148604 4.820331 43 1 0 5.584695 6.391724 4.943960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138372 0.000000 3 F 5.944117 5.281376 0.000000 4 O 2.826295 4.926262 4.195811 0.000000 5 H 3.701078 5.052028 4.280264 0.977940 0.000000 6 N 7.612959 7.009698 3.892760 4.855215 4.167969 7 N 5.593334 5.935840 3.868908 2.772927 1.977162 8 N 5.646179 6.167125 2.860256 2.972004 2.558032 9 N 2.567007 5.627235 5.366911 4.194002 5.144415 10 N 9.353213 11.721778 12.331479 11.738809 12.701511 11 C 6.848698 6.462994 4.317305 4.051946 3.210960 12 C 6.916540 6.804147 2.896337 4.281133 3.816734 13 C 4.688319 6.136469 2.741172 2.421634 2.518679 14 C 3.349097 4.910741 2.960917 1.379206 1.911671 15 C 3.677569 3.695095 2.419884 2.480535 2.911982 16 C 3.537463 2.338462 3.597729 2.802920 3.116063 17 C 4.643926 1.341820 3.985708 4.126954 4.327975 18 C 5.576401 2.406877 3.566712 5.044956 5.287283 19 C 5.777136 3.573090 2.345619 4.841382 5.065566 20 C 5.095765 4.064032 1.349323 3.786293 4.021759 21 C 2.868060 4.865428 3.264339 2.399387 3.203693 22 C 1.743722 5.002556 4.686016 2.898316 3.849626 23 C 1.714043 5.961999 7.069033 4.493984 5.398896 24 C 2.543265 6.132860 6.680385 4.928474 5.885577 25 C 3.989074 7.155994 7.742109 6.384723 7.345215 26 C 4.700820 8.031256 9.076303 7.346837 8.293327 27 C 6.077124 9.116459 10.127330 8.681959 9.635339 28 C 6.764191 9.414365 10.021180 9.154206 10.116627 29 C 6.302411 8.691475 8.839348 8.413467 9.367197 30 C 4.985998 7.546082 7.619313 7.027904 7.980543 31 C 8.197742 10.676115 11.285579 10.585174 11.547824 32 H 7.361108 6.708650 5.274316 4.631727 3.697841 33 H 7.418468 7.315496 2.690364 4.966922 4.657320 34 H 2.936885 2.588789 4.475323 2.435105 2.754834 35 H 6.191807 2.679667 4.498744 6.012902 6.305321 36 H 3.745144 5.611311 3.076931 3.328996 4.065004 37 H 2.444190 6.548981 8.099266 5.260870 6.108053 38 H 4.422160 8.040049 9.404656 7.197933 8.111692 39 H 6.774816 9.878055 11.140654 9.474503 10.414999 40 H 7.130229 9.173042 8.990633 9.035303 9.972288 41 H 4.923370 7.130965 6.698726 6.582949 7.508874 42 H 5.270655 6.515580 2.260377 3.356441 3.554377 43 H 4.715438 6.956763 3.797975 2.586354 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613908 6.142407 0.000000 10 N 15.680049 14.229098 13.668375 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412553 12 C 1.322241 2.198673 1.340958 7.190843 14.595470 13 C 3.609401 2.432176 1.454939 4.901283 12.349203 14 C 4.488281 2.864767 2.437915 3.775625 11.377425 15 C 4.915898 3.692467 3.264304 3.600581 10.978907 16 C 5.555886 4.181584 4.192933 4.008633 11.112879 17 C 6.123506 5.110286 5.112418 4.808391 11.352146 18 C 6.363711 5.765521 5.467841 5.080076 11.220662 19 C 5.578517 5.239561 4.671423 5.041978 11.450379 20 C 4.687414 4.162819 3.462845 4.531864 11.493632 21 C 5.775342 4.322383 3.753823 2.410075 9.955274 22 C 7.085213 5.388967 5.041856 1.300434 8.874886 23 C 9.194635 7.251501 7.177756 2.308169 7.766551 24 C 9.301659 7.561667 7.250194 1.377874 6.863502 25 C 10.628405 8.974020 8.577664 2.459861 5.388405 26 C 11.808483 10.036385 9.746037 3.743065 4.831445 27 C 13.042408 11.337996 10.981129 4.881147 3.508998 28 C 13.212790 11.681962 11.180677 5.072638 2.595990 29 C 12.180108 10.794363 10.188606 4.225124 3.509229 30 C 10.852352 9.419882 8.847128 2.838793 4.832691 31 C 14.573935 13.090500 12.553250 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168231 33 H 2.153088 3.226285 2.128824 7.333981 14.511143 34 H 5.897444 4.200936 4.476120 4.096032 11.191158 35 H 7.402225 6.849377 6.548334 5.492688 10.938769 36 H 6.015905 4.868409 4.027414 2.570602 9.722500 37 H 10.054410 8.028799 8.069417 3.351693 7.732157 38 H 11.851307 9.951087 9.796675 4.099385 5.634643 39 H 13.955139 12.179140 11.887627 5.847073 3.488646 40 H 12.498578 11.270202 10.563912 4.858569 3.489129 41 H 10.072768 8.790676 8.116377 2.463724 5.650720 42 H 3.932000 3.305297 2.070177 4.945692 12.132587 43 H 4.146393 2.796497 2.086429 5.127188 12.455639 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630268 4.123133 2.682665 1.560883 0.000000 16 C 5.026575 5.057875 3.890901 2.586398 1.481530 17 C 5.719049 5.739026 4.980639 3.820039 2.454193 18 C 6.263780 5.854404 5.294662 4.365485 2.817868 19 C 5.707063 4.907965 4.480967 3.867359 2.423164 20 C 4.783802 3.852631 3.153201 2.665936 1.471834 21 C 5.472015 4.789830 2.596755 1.469787 1.577284 22 C 6.610821 6.175818 3.881167 2.616053 2.671888 23 C 8.507183 8.406347 6.082097 4.783936 4.869879 24 C 8.797550 8.378409 6.036675 4.829440 4.723308 25 C 10.196604 9.648352 7.316111 6.184783 5.964271 26 C 11.282989 10.873922 8.500895 7.331641 7.179967 27 C 12.574879 12.065476 9.705296 8.582908 8.358612 28 C 12.881706 12.164955 9.877297 8.846298 8.505899 29 C 11.953055 11.092760 8.887771 7.932505 7.518616 30 C 10.587886 9.788086 7.558142 6.561165 6.185758 31 C 14.280704 13.503666 11.239631 10.244331 9.867948 32 H 1.080353 3.137420 4.463947 4.874005 5.392697 33 H 3.152722 1.080370 2.872473 4.071814 4.445227 34 H 5.138996 5.499955 4.171089 2.766606 2.224232 35 H 7.326273 6.901939 6.326202 5.358628 3.800608 36 H 5.939906 4.879429 2.758616 2.181522 2.210481 37 H 9.280014 9.329194 7.023245 5.722633 5.843322 38 H 11.212587 10.991829 8.604062 7.386351 7.348702 39 H 13.428763 13.007764 10.623912 9.478290 9.296003 40 H 12.381866 11.370863 9.270650 8.414850 7.923532 41 H 9.910562 8.973181 6.840468 5.934981 5.484293 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901810 3.166329 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734914 4.063572 3.637938 2.650372 22 C 3.088585 4.138893 4.660656 4.591152 3.875187 23 C 4.716155 5.576520 6.321745 6.624449 6.135231 24 C 4.820897 5.567808 6.005803 6.185764 5.770239 25 C 6.076447 6.648254 6.898271 7.102520 6.836231 26 C 7.140258 7.693716 8.057629 8.377776 8.136478 27 C 8.348570 8.799019 9.029711 9.349523 9.199824 28 C 8.633563 8.990573 8.995651 9.219275 9.149859 29 C 7.788495 8.125219 7.983492 8.086756 8.024929 30 C 6.478343 6.915372 6.869603 6.946789 6.785784 31 C 9.999587 10.284741 10.206506 10.434302 10.433387 32 H 5.545089 6.156681 6.827332 6.427631 5.617491 33 H 5.554078 6.156202 6.029374 4.912729 3.902622 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390901 4.382180 3.706152 2.727275 37 H 5.538455 6.342155 7.176937 7.585795 7.140503 38 H 7.184747 7.807757 8.355471 8.744914 8.444652 39 H 9.206429 9.654491 9.957281 10.338537 10.192713 40 H 8.290666 8.543317 8.221537 8.237903 8.248055 41 H 5.938982 6.356890 6.161906 6.097040 5.930167 42 H 4.315947 5.255398 5.274476 4.259533 2.958184 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723356 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955748 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297432 7.325433 9.051933 9.463204 10.891774 33 H 5.004938 6.456862 8.791489 8.601543 9.775734 34 H 2.958484 3.054360 4.257494 4.664597 6.008214 35 H 4.881902 5.286508 6.702448 6.299627 7.006812 36 H 1.085501 2.132695 4.487601 3.914771 4.949079 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733068 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201726 7.348492 43 H 3.087604 4.117345 6.093125 6.141639 7.420837 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915184 13.234560 13.615074 12.741058 11.366036 33 H 11.059391 12.181450 12.161576 11.015814 9.766567 34 H 6.925961 8.205694 8.663011 7.960928 6.633997 35 H 8.109568 8.965539 8.855096 7.866504 6.880032 36 H 6.272914 7.337060 7.316458 6.227064 4.935395 37 H 2.908883 4.244456 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615401 9.730267 9.748819 8.657916 7.388603 43 H 8.523271 9.739176 9.983600 9.070100 7.753130 31 32 33 34 35 31 C 0.000000 32 H 15.027503 0.000000 33 H 13.451873 4.168915 0.000000 34 H 10.059122 5.528210 6.130937 0.000000 35 H 9.979651 7.856911 7.020244 4.186049 0.000000 36 H 8.635640 6.863090 4.858794 3.969501 5.130497 37 H 6.626117 9.746425 9.768502 4.951931 7.499820 38 H 4.586282 11.770469 11.275039 6.809545 8.467622 39 H 2.674206 14.048240 13.162623 8.982888 9.873277 40 H 2.674191 13.215156 11.196194 8.583229 8.042651 41 H 4.599868 10.737719 8.880608 6.245257 6.215742 42 H 11.057445 5.194265 2.568160 4.799963 6.248135 43 H 11.346078 4.809637 3.514666 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626172 2.241159 0.000000 39 H 8.338158 4.694481 2.459337 0.000000 40 H 6.546316 6.338275 4.959182 4.301983 0.000000 41 H 4.127263 4.792597 4.296595 4.958214 2.482307 42 H 2.485811 7.482482 8.849616 10.700947 8.920957 43 H 3.241992 6.968887 8.559603 10.612410 9.504715 41 42 43 41 H 0.000000 42 H 6.565877 0.000000 43 H 7.118333 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277740 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3957080658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000024 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 854 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1762 1266. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000073 -0.000000158 -0.000001051 2 9 0.000000276 0.000001489 -0.000000056 3 9 0.000000258 0.000001269 0.000000996 4 8 0.000000087 0.000000755 -0.000000798 5 1 0.000000102 0.000001287 -0.000000884 6 7 0.000000371 0.000002518 0.000000190 7 7 0.000000230 0.000001930 -0.000000544 8 7 0.000000204 0.000001593 -0.000000016 9 7 -0.000000122 -0.000000649 -0.000000028 10 7 -0.000000528 -0.000003686 0.000000659 11 6 0.000000339 0.000002480 -0.000000468 12 6 0.000000362 0.000002015 0.000000334 13 6 0.000000216 0.000000952 0.000000001 14 6 0.000000011 0.000000893 -0.000000171 15 6 0.000000198 0.000000860 0.000000102 16 6 0.000000168 0.000001056 -0.000000104 17 6 0.000000079 0.000001261 0.000000199 18 6 0.000000280 0.000001269 0.000000859 19 6 0.000000260 0.000001142 0.000001134 20 6 0.000000190 0.000001153 0.000000820 21 6 0.000000108 0.000000225 0.000000106 22 6 -0.000000065 -0.000000206 -0.000000310 23 6 -0.000000184 -0.000000881 -0.000000971 24 6 -0.000000190 -0.000001065 -0.000000444 25 6 -0.000000248 -0.000001643 -0.000000212 26 6 -0.000000366 -0.000002054 -0.000000539 27 6 -0.000000414 -0.000002615 -0.000000401 28 6 -0.000000391 -0.000002665 0.000000273 29 6 -0.000000287 -0.000002305 0.000000598 30 6 -0.000000213 -0.000001705 0.000000443 31 6 -0.000000411 -0.000003283 0.000000395 32 1 0.000000342 0.000002821 -0.000000706 33 1 0.000000339 0.000001847 0.000000799 34 1 0.000000108 0.000001000 -0.000000581 35 1 0.000000230 0.000001112 0.000001086 36 1 0.000000034 0.000000042 0.000000439 37 1 -0.000000242 -0.000001011 -0.000001378 38 1 -0.000000356 -0.000001920 -0.000001055 39 1 -0.000000470 -0.000002873 -0.000000678 40 1 -0.000000286 -0.000002407 0.000001100 41 1 -0.000000174 -0.000001461 0.000000719 42 1 0.000000165 0.000000832 0.000000449 43 1 0.000000060 0.000000785 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000026 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= 9.09D-12 DEPred=-2.47D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.43746536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96868 0.03132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22963 0.00000 0.00000 0.00001 0.00001 1.22964 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 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0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.856297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646320 5.301166 7.296626 2 9 0 -1.111847 7.921445 3.842696 3 9 0 3.888683 9.620255 3.883437 4 8 0 3.115064 5.624580 4.903695 5 1 0 3.257104 5.387646 3.965584 6 7 0 5.256362 7.457093 0.950230 7 7 0 4.349490 6.053184 2.457963 8 7 0 4.951252 7.088489 3.082103 9 7 0 2.054182 7.542688 8.479313 10 7 0 -0.390750 9.413260 15.446694 11 6 0 4.555713 6.320176 1.180933 12 6 0 5.483456 7.914701 2.169797 13 6 0 4.939471 7.173627 4.534501 14 6 0 3.539697 6.927057 5.063235 15 6 0 2.419472 8.005471 4.927339 16 6 0 1.063559 7.509390 4.595173 17 6 0 0.117153 8.360218 4.154972 18 6 0 0.345692 9.791539 4.256682 19 6 0 1.633338 10.180040 4.202795 20 6 0 2.658848 9.344522 4.365254 21 6 0 3.075378 7.577883 6.296566 22 6 0 2.296021 6.917896 7.364738 23 6 0 1.008626 5.522749 8.872124 24 6 0 1.323597 6.765067 9.351143 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296788 6.535711 11.627027 27 6 0 -0.052110 7.069634 12.857138 28 6 0 0.257848 8.404606 13.144282 29 6 0 0.916717 9.196125 12.197376 30 6 0 1.259944 8.651479 10.968994 31 6 0 -0.101457 8.963274 14.419632 32 1 0 4.187682 5.672917 0.398137 33 1 0 6.011212 8.818538 2.437662 34 1 0 0.834426 6.458589 4.722418 35 1 0 -0.485708 10.427520 4.555546 36 1 0 3.702621 8.371869 6.689585 37 1 0 0.444437 4.734130 9.347970 38 1 0 0.058259 5.498425 11.419083 39 1 0 -0.559650 6.460515 13.596446 40 1 0 1.154491 10.228828 12.426579 41 1 0 1.769691 9.255058 10.227681 42 1 0 5.325968 8.148595 4.820320 43 1 0 5.584701 6.391713 4.943940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826292 4.926265 4.195812 0.000000 5 H 3.701074 5.052027 4.280260 0.977940 0.000000 6 N 7.612961 7.009713 3.892753 4.855218 4.167973 7 N 5.593328 5.935831 3.868891 2.772926 1.977162 8 N 5.646176 6.167130 2.860250 2.972005 2.558035 9 N 2.567007 5.627204 5.366913 4.194002 5.144413 10 N 9.353213 11.721701 12.331476 11.738810 12.701508 11 C 6.848697 6.462993 4.317289 4.051948 3.210962 12 C 6.916542 6.804165 2.896339 4.281137 3.816739 13 C 4.688314 6.136471 2.741173 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911978 16 C 3.537472 2.338462 3.597728 2.802921 3.116059 17 C 4.643936 1.341820 3.985707 4.126957 4.327972 18 C 5.576410 2.406877 3.566712 5.044957 5.287280 19 C 5.777142 3.573089 2.345619 4.841383 5.065563 20 C 5.095771 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865426 3.264344 2.399387 3.203692 22 C 1.743723 5.002545 4.686019 2.898315 3.849623 23 C 1.714043 5.961987 7.069037 4.493982 5.398892 24 C 2.543265 6.132828 6.680387 4.928474 5.885574 25 C 3.989074 7.155947 7.742110 6.384723 7.345213 26 C 4.700820 8.031209 9.076304 7.346838 8.293325 27 C 6.077124 9.116403 10.127330 8.681960 9.635337 28 C 6.764191 9.414299 10.021179 9.154207 10.116625 29 C 6.302411 8.691407 8.839346 8.413468 9.367194 30 C 4.985998 7.546024 7.619312 7.027904 7.980540 31 C 8.197742 10.676042 11.285577 10.585175 11.547821 32 H 7.361105 6.708642 5.274296 4.631728 3.697841 33 H 7.418472 7.315522 2.690380 4.966927 4.657325 34 H 2.936894 2.588790 4.475322 2.435107 2.754830 35 H 6.191815 2.679668 4.498744 6.012903 6.305317 36 H 3.745142 5.611307 3.076940 3.328997 4.065004 37 H 2.444190 6.548972 8.099270 5.260867 6.108049 38 H 4.422160 8.040013 9.404658 7.197933 8.111691 39 H 6.774816 9.878000 11.140654 9.474504 10.414997 40 H 7.130229 9.172969 8.990630 9.035304 9.972285 41 H 4.923370 7.130906 6.698725 6.582949 7.508871 42 H 5.270650 6.515582 2.260381 3.356441 3.554379 43 H 4.715429 6.956765 3.797977 2.586352 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142409 0.000000 10 N 15.680049 14.229095 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190849 14.595478 13 C 3.609401 2.432177 1.454939 4.901290 12.349217 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692454 3.264302 3.600573 10.978891 16 C 5.555893 4.181573 4.192934 4.008614 11.112842 17 C 6.123518 5.110276 5.112421 4.808364 11.352087 18 C 6.363721 5.765509 5.467842 5.080047 11.220598 19 C 5.578523 5.239548 4.671422 5.041958 11.450334 20 C 4.687414 4.162804 3.462842 4.531855 11.493611 21 C 5.775343 4.322377 3.753822 2.410076 9.955275 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194637 7.251496 7.177756 2.308169 7.766551 24 C 9.301660 7.561663 7.250196 1.377874 6.863502 25 C 10.628406 8.974016 8.577667 2.459861 5.388405 26 C 11.808484 10.036382 9.746041 3.743065 4.831445 27 C 13.042410 11.337994 10.981133 4.881147 3.508997 28 C 13.212791 11.681958 11.180682 5.072638 2.595990 29 C 12.180108 10.794359 10.188611 4.225124 3.509229 30 C 10.852352 9.419877 8.847132 2.838792 4.832691 31 C 14.573935 13.090496 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333991 14.511159 34 H 5.897451 4.200927 4.476121 4.096015 11.191123 35 H 7.402236 6.849366 6.548335 5.492653 10.938686 36 H 6.015906 4.868405 4.027415 2.570606 9.722507 37 H 10.054411 8.028794 8.069416 3.351693 7.732157 38 H 11.851309 9.951085 9.796678 4.099386 5.634643 39 H 13.955141 12.179138 11.887632 5.847073 3.488646 40 H 12.498577 11.270196 10.563917 4.858569 3.489129 41 H 10.072768 8.790670 8.116380 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132604 43 H 4.146391 2.796504 2.086430 5.127199 12.455665 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630260 4.123139 2.682663 1.560882 0.000000 16 C 5.026570 5.057886 3.890901 2.586398 1.481530 17 C 5.719046 5.739042 4.980641 3.820039 2.454194 18 C 6.263774 5.854419 5.294663 4.365485 2.817868 19 C 5.707054 4.907978 4.480966 3.867358 2.423163 20 C 4.783791 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610819 6.175822 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378413 6.036680 4.829441 4.723302 25 C 10.196600 9.648358 7.316119 6.184784 5.964261 26 C 11.282986 10.873929 8.500903 7.331642 7.179958 27 C 12.574875 12.065483 9.705306 8.582909 8.358601 28 C 12.881701 12.164963 9.877309 8.846300 8.505885 29 C 11.953049 11.092767 8.887783 7.932507 7.518601 30 C 10.587880 9.788093 7.558152 6.561166 6.185744 31 C 14.280698 13.503674 11.239644 10.244333 9.867932 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071820 4.445241 34 H 5.138993 5.499965 4.171090 2.766607 2.224232 35 H 7.326268 6.901954 6.326201 5.358626 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280012 9.329196 7.023244 5.722632 5.843322 38 H 11.212585 10.991835 8.604069 7.386352 7.348696 39 H 13.428760 13.007770 10.623921 9.478291 9.295992 40 H 12.381858 11.370870 9.270664 8.414852 7.923515 41 H 9.910555 8.973188 6.840479 5.934982 5.484278 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734911 4.063568 3.637935 2.650373 22 C 3.088579 4.138883 4.660646 4.591145 3.875186 23 C 4.716149 5.576511 6.321736 6.624444 6.135231 24 C 4.820880 5.567783 6.005777 6.185747 5.770232 25 C 6.076422 6.648216 6.898232 7.102494 6.836219 26 C 7.140235 7.693679 8.057592 8.377751 8.136467 27 C 8.348543 8.798975 9.029665 9.349493 9.199810 28 C 8.633531 8.990521 8.995596 9.219237 9.149841 29 C 7.788461 8.125165 7.983433 8.086715 8.024910 30 C 6.478312 6.915324 6.869551 6.946753 6.785767 31 C 9.999552 10.284684 10.206445 10.434260 10.433367 32 H 5.545078 6.156671 6.827320 6.427616 5.617475 33 H 5.554097 6.156227 6.029401 4.912754 3.902642 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382175 3.706149 2.727276 37 H 5.538453 6.342149 7.176932 7.585792 7.140503 38 H 7.184730 7.807729 8.355443 8.744895 8.444645 39 H 9.206403 9.654449 9.957237 10.338508 10.192700 40 H 8.290629 8.543258 8.221471 8.237857 8.248033 41 H 5.938950 6.356840 6.161852 6.097002 5.930148 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297427 7.325428 9.051928 9.463196 10.891765 33 H 5.004946 6.456870 8.791495 8.601552 9.775745 34 H 2.958484 3.054354 4.257488 4.664581 6.008191 35 H 4.881896 5.286495 6.702437 6.299595 7.006763 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298200 4.843571 2.718601 2.735295 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348501 43 H 3.087604 4.117348 6.093126 6.141648 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615063 12.741046 11.366024 33 H 11.059402 12.181462 12.161590 11.015828 9.766580 34 H 6.925939 8.205668 8.662980 7.960896 6.633969 35 H 8.109520 8.965480 8.855024 7.866428 6.879967 36 H 6.272918 7.337065 7.316464 6.227071 4.935402 37 H 2.908883 4.244455 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730278 9.748832 8.657931 7.388616 43 H 8.523286 9.739194 9.983622 9.070123 7.753150 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059090 5.528202 6.130953 0.000000 35 H 9.979572 7.856899 7.020272 4.186049 0.000000 36 H 8.635646 6.863086 4.858802 3.969500 5.130490 37 H 6.626117 9.746420 9.768507 4.951927 7.499812 38 H 4.586282 11.770464 11.275048 6.809528 8.467586 39 H 2.674206 14.048233 13.162635 8.982863 9.873220 40 H 2.674191 13.215142 11.196210 8.583195 8.042567 41 H 4.599868 10.737707 8.880622 6.245229 6.215674 42 H 11.057460 5.194264 2.568160 4.799964 6.248134 43 H 11.346103 4.809642 3.514658 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626175 2.241158 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546324 6.338275 4.959182 4.301983 0.000000 41 H 4.127270 4.792597 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849623 10.700958 8.920973 43 H 3.241993 6.968886 8.559614 10.612429 9.504740 41 42 43 41 H 0.000000 42 H 6.565890 0.000000 43 H 7.118354 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966596384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000026 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2470 2413. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000099 -0.000000086 -0.000001057 2 9 -0.000000006 0.000001385 -0.000000123 3 9 0.000000225 0.000001333 0.000001057 4 8 0.000000076 0.000000968 -0.000000836 5 1 0.000000147 0.000001242 -0.000000920 6 7 0.000000389 0.000002559 0.000000093 7 7 0.000000272 0.000001827 -0.000000540 8 7 0.000000277 0.000001630 -0.000000050 9 7 -0.000000025 -0.000000783 -0.000000109 10 7 -0.000000456 -0.000003716 0.000000647 11 6 0.000000353 0.000002455 -0.000000362 12 6 0.000000254 0.000002016 0.000000373 13 6 0.000000061 0.000000991 0.000000021 14 6 0.000000165 0.000000732 -0.000000183 15 6 -0.000000143 0.000000813 0.000000264 16 6 0.000000187 0.000001093 -0.000000082 17 6 0.000000616 0.000001210 0.000000288 18 6 0.000000043 0.000001164 0.000000849 19 6 0.000000239 0.000001492 0.000001040 20 6 0.000000446 0.000000856 0.000000836 21 6 -0.000000050 0.000000248 0.000000053 22 6 -0.000000016 -0.000000184 -0.000000299 23 6 -0.000000222 -0.000000830 -0.000001015 24 6 -0.000000181 -0.000000981 -0.000000343 25 6 -0.000000267 -0.000001606 -0.000000176 26 6 -0.000000325 -0.000002003 -0.000000637 27 6 -0.000000388 -0.000002454 -0.000000328 28 6 -0.000000372 -0.000002716 0.000000229 29 6 -0.000000326 -0.000002328 0.000000724 30 6 -0.000000254 -0.000001839 0.000000387 31 6 -0.000000471 -0.000003264 0.000000418 32 1 0.000000409 0.000002810 -0.000000716 33 1 0.000000303 0.000001871 0.000000791 34 1 0.000000119 0.000001121 -0.000000602 35 1 0.000000255 0.000001150 0.000001062 36 1 0.000000027 0.000000039 0.000000434 37 1 -0.000000274 -0.000001067 -0.000001359 38 1 -0.000000372 -0.000001946 -0.000001077 39 1 -0.000000472 -0.000002878 -0.000000684 40 1 -0.000000262 -0.000002429 0.000001102 41 1 -0.000000148 -0.000001448 0.000000696 42 1 0.000000136 0.000000811 0.000000450 43 1 0.000000128 0.000000742 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000063 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= -1.18D-11 DEPred=-6.86D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.01750765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08686 0.91314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 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-0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.606374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646316 5.301167 7.296625 2 9 0 -1.111847 7.921440 3.842688 3 9 0 3.888682 9.620257 3.883439 4 8 0 3.115065 5.624581 4.903696 5 1 0 3.257106 5.387645 3.965585 6 7 0 5.256363 7.457093 0.950232 7 7 0 4.349494 6.053183 2.457965 8 7 0 4.951253 7.088490 3.082105 9 7 0 2.054180 7.542689 8.479313 10 7 0 -0.390742 9.413258 15.446699 11 6 0 4.555717 6.320175 1.180936 12 6 0 5.483454 7.914703 2.169799 13 6 0 4.939471 7.173629 4.534503 14 6 0 3.539696 6.927058 5.063236 15 6 0 2.419470 8.005472 4.927338 16 6 0 1.063558 7.509388 4.595170 17 6 0 0.117153 8.360215 4.154966 18 6 0 0.345689 9.791536 4.256675 19 6 0 1.633336 10.180039 4.202790 20 6 0 2.658845 9.344522 4.365252 21 6 0 3.075375 7.577885 6.296566 22 6 0 2.296018 6.917897 7.364738 23 6 0 1.008623 5.522750 8.872123 24 6 0 1.323595 6.765068 9.351143 25 6 0 0.953259 7.318337 10.667590 26 6 0 0.296784 6.535713 11.627026 27 6 0 -0.052112 7.069635 12.857138 28 6 0 0.257851 8.404605 13.144285 29 6 0 0.916724 9.196123 12.197380 30 6 0 1.259950 8.651477 10.968998 31 6 0 -0.101451 8.963272 14.419635 32 1 0 4.187688 5.672914 0.398139 33 1 0 6.011208 8.818542 2.437663 34 1 0 0.834426 6.458588 4.722416 35 1 0 -0.485712 10.427516 4.555535 36 1 0 3.702617 8.371871 6.689585 37 1 0 0.444434 4.734131 9.347969 38 1 0 0.058249 5.498429 11.419079 39 1 0 -0.559656 6.460517 13.596444 40 1 0 1.154504 10.228824 12.426585 41 1 0 1.769700 9.255055 10.227686 42 1 0 5.325966 8.148597 4.820322 43 1 0 5.584701 6.391716 4.943943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944121 5.281375 0.000000 4 O 2.826292 4.926264 4.195812 0.000000 5 H 3.701074 5.052026 4.280261 0.977940 0.000000 6 N 7.612960 7.009709 3.892754 4.855218 4.167973 7 N 5.593329 5.935831 3.868894 2.772926 1.977162 8 N 5.646176 6.167128 2.860251 2.972005 2.558035 9 N 2.567007 5.627209 5.366912 4.194002 5.144413 10 N 9.353213 11.721714 12.331475 11.738810 12.701509 11 C 6.848697 6.462992 4.317291 4.051948 3.210962 12 C 6.916542 6.804161 2.896339 4.281136 3.816739 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677574 3.695095 2.419884 2.480535 2.911978 16 C 3.537472 2.338462 3.597728 2.802921 3.116059 17 C 4.643935 1.341820 3.985707 4.126956 4.327972 18 C 5.576409 2.406877 3.566712 5.044957 5.287280 19 C 5.777142 3.573090 2.345619 4.841383 5.065563 20 C 5.095771 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264342 2.399387 3.203692 22 C 1.743722 5.002547 4.686018 2.898315 3.849624 23 C 1.714043 5.961990 7.069036 4.493982 5.398893 24 C 2.543265 6.132834 6.680386 4.928474 5.885575 25 C 3.989074 7.155955 7.742109 6.384723 7.345213 26 C 4.700820 8.031214 9.076303 7.346838 8.293325 27 C 6.077124 9.116409 10.127329 8.681960 9.635337 28 C 6.764191 9.414310 10.021178 9.154207 10.116625 29 C 6.302411 8.691421 8.839346 8.413467 9.367194 30 C 4.985998 7.546036 7.619311 7.027904 7.980540 31 C 8.197742 10.676054 11.285576 10.585175 11.547821 32 H 7.361106 6.708641 5.274299 4.631728 3.697841 33 H 7.418471 7.315517 2.690377 4.966926 4.657325 34 H 2.936893 2.588790 4.475322 2.435106 2.754830 35 H 6.191815 2.679667 4.498744 6.012903 6.305317 36 H 3.745142 5.611308 3.076937 3.328997 4.065004 37 H 2.444190 6.548975 8.099269 5.260868 6.108049 38 H 4.422160 8.040013 9.404656 7.197934 8.111691 39 H 6.774816 9.878005 11.140653 9.474504 10.414998 40 H 7.130230 9.172985 8.990630 9.035304 9.972285 41 H 4.923370 7.130922 6.698725 6.582949 7.508871 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715430 6.956764 3.797977 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142408 0.000000 10 N 15.680049 14.229095 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901289 12.349215 14 C 4.488283 2.864763 2.437915 3.775625 11.377427 15 C 4.915898 3.692456 3.264302 3.600574 10.978893 16 C 5.555891 4.181573 4.192934 4.008617 11.112847 17 C 6.123514 5.110276 5.112420 4.808368 11.352096 18 C 6.363717 5.765509 5.467841 5.080052 11.220609 19 C 5.578521 5.239549 4.671422 5.041961 11.450341 20 C 4.687414 4.162805 3.462842 4.531856 11.493614 21 C 5.775343 4.322378 3.753822 2.410076 9.955275 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308169 7.766551 24 C 9.301660 7.561663 7.250196 1.377874 6.863502 25 C 10.628406 8.974017 8.577667 2.459861 5.388405 26 C 11.808484 10.036383 9.746041 3.743065 4.831445 27 C 13.042409 11.337994 10.981133 4.881147 3.508998 28 C 13.212790 11.681959 11.180681 5.072638 2.595990 29 C 12.180108 10.794359 10.188610 4.225123 3.509229 30 C 10.852352 9.419878 8.847131 2.838792 4.832691 31 C 14.573935 13.090496 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333990 14.511156 34 H 5.897449 4.200928 4.476121 4.096017 11.191128 35 H 7.402232 6.849366 6.548334 5.492660 10.938701 36 H 6.015906 4.868406 4.027415 2.570606 9.722505 37 H 10.054411 8.028795 8.069416 3.351693 7.732157 38 H 11.851309 9.951086 9.796679 4.099386 5.634643 39 H 13.955140 12.179138 11.887632 5.847074 3.488646 40 H 12.498577 11.270197 10.563915 4.858569 3.489129 41 H 10.072767 8.790670 8.116379 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132601 43 H 4.146392 2.796502 2.086430 5.127198 12.455662 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630260 4.123138 2.682664 1.560882 0.000000 16 C 5.026570 5.057884 3.890901 2.586398 1.481530 17 C 5.719045 5.739038 4.980641 3.820039 2.454194 18 C 6.263773 5.854416 5.294662 4.365485 2.817868 19 C 5.707054 4.907975 4.480966 3.867359 2.423163 20 C 4.783792 3.852637 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378412 6.036679 4.829441 4.723303 25 C 10.196600 9.648357 7.316118 6.184784 5.964262 26 C 11.282986 10.873928 8.500903 7.331642 7.179958 27 C 12.574875 12.065482 9.705306 8.582909 8.358602 28 C 12.881701 12.164961 9.877307 8.846299 8.505887 29 C 11.953050 11.092766 8.887781 7.932506 7.518604 30 C 10.587881 9.788091 7.558150 6.561166 6.185747 31 C 14.280699 13.503672 11.239642 10.244332 9.867934 32 H 1.080353 3.137420 4.463948 4.874002 5.392686 33 H 3.152722 1.080370 2.872472 4.071819 4.445239 34 H 5.138993 5.499963 4.171089 2.766606 2.224232 35 H 7.326267 6.901950 6.326202 5.358627 3.800608 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280012 9.329196 7.023244 5.722632 5.843322 38 H 11.212586 10.991835 8.604069 7.386353 7.348696 39 H 13.428760 13.007770 10.623921 9.478291 9.295993 40 H 12.381859 11.370868 9.270660 8.414851 7.923518 41 H 9.910555 8.973186 6.840476 5.934981 5.484282 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088580 4.138885 4.660648 4.591147 3.875186 23 C 4.716150 5.576513 6.321739 6.624445 6.135231 24 C 4.820883 5.567787 6.005782 6.185750 5.770232 25 C 6.076426 6.648223 6.898239 7.102498 6.836221 26 C 7.140237 7.693683 8.057596 8.377754 8.136467 27 C 8.348545 8.798980 9.029671 9.349496 9.199811 28 C 8.633536 8.990530 8.995605 9.219243 9.149843 29 C 7.788468 8.125176 7.983446 8.086723 8.024913 30 C 6.478319 6.915335 6.869563 6.946761 6.785770 31 C 9.999557 10.284693 10.206455 10.434267 10.433370 32 H 5.545079 6.156670 6.827320 6.427617 5.617477 33 H 5.554094 6.156222 6.029396 4.912750 3.902638 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538453 6.342151 7.176934 7.585794 7.140503 38 H 7.184730 7.807729 8.355444 8.744896 8.444644 39 H 9.206405 9.654452 9.957241 10.338510 10.192701 40 H 8.290637 8.543271 8.221486 8.237868 8.248038 41 H 5.938958 6.356853 6.161866 6.097012 5.930153 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297427 7.325428 9.051928 9.463197 10.891766 33 H 5.004945 6.456869 8.791494 8.601551 9.775743 34 H 2.958484 3.054355 4.257488 4.664583 6.008194 35 H 4.881898 5.286498 6.702440 6.299601 7.006772 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201731 7.348500 43 H 3.087605 4.117347 6.093126 6.141647 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615064 12.741047 11.366026 33 H 11.059400 12.181460 12.161587 11.015825 9.766577 34 H 6.925940 8.205671 8.662984 7.960902 6.633975 35 H 8.109526 8.965488 8.855037 7.866445 6.879982 36 H 6.272918 7.337065 7.316463 6.227069 4.935400 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730278 9.748830 8.657928 7.388613 43 H 8.523286 9.739193 9.983619 9.070119 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059094 5.528202 6.130950 0.000000 35 H 9.979586 7.856898 7.020266 4.186049 0.000000 36 H 8.635645 6.863086 4.858801 3.969500 5.130492 37 H 6.626117 9.746421 9.768506 4.951928 7.499816 38 H 4.586282 11.770465 11.275048 6.809527 8.467587 39 H 2.674206 14.048233 13.162634 8.982864 9.873226 40 H 2.674191 13.215144 11.196206 8.583202 8.042587 41 H 4.599868 10.737709 8.880618 6.245236 6.215693 42 H 11.057458 5.194264 2.568160 4.799964 6.248135 43 H 11.346100 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626176 2.241158 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546322 6.338275 4.959182 4.301983 0.000000 41 H 4.127268 4.792598 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849624 10.700958 8.920969 43 H 3.241993 6.968886 8.559616 10.612429 9.504735 41 42 43 41 H 0.000000 42 H 6.565886 0.000000 43 H 7.118348 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965348089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3401 2662. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000107 -0.000000179 -0.000001027 2 9 0.000000157 0.000001437 -0.000000056 3 9 0.000000276 0.000001295 0.000001004 4 8 0.000000059 0.000000918 -0.000000832 5 1 0.000000128 0.000001267 -0.000000917 6 7 0.000000397 0.000002550 0.000000089 7 7 0.000000217 0.000001912 -0.000000522 8 7 0.000000280 0.000001582 -0.000000067 9 7 -0.000000122 -0.000000715 0.000000005 10 7 -0.000000503 -0.000003703 0.000000619 11 6 0.000000314 0.000002472 -0.000000369 12 6 0.000000304 0.000001976 0.000000402 13 6 0.000000097 0.000000982 -0.000000010 14 6 0.000000188 0.000000714 -0.000000236 15 6 0.000000080 0.000000816 0.000000298 16 6 0.000000118 0.000001058 -0.000000134 17 6 0.000000321 0.000001285 0.000000201 18 6 0.000000232 0.000001252 0.000000879 19 6 0.000000206 0.000001218 0.000001119 20 6 0.000000252 0.000001134 0.000000757 21 6 -0.000000011 0.000000275 0.000000028 22 6 -0.000000038 -0.000000220 -0.000000274 23 6 -0.000000185 -0.000000788 -0.000000984 24 6 -0.000000176 -0.000001038 -0.000000423 25 6 -0.000000254 -0.000001617 -0.000000184 26 6 -0.000000297 -0.000002012 -0.000000634 27 6 -0.000000396 -0.000002538 -0.000000353 28 6 -0.000000382 -0.000002726 0.000000197 29 6 -0.000000314 -0.000002281 0.000000650 30 6 -0.000000254 -0.000001837 0.000000379 31 6 -0.000000458 -0.000003233 0.000000525 32 1 0.000000376 0.000002823 -0.000000721 33 1 0.000000338 0.000001861 0.000000792 34 1 0.000000111 0.000001011 -0.000000592 35 1 0.000000254 0.000001125 0.000001091 36 1 0.000000049 0.000000065 0.000000453 37 1 -0.000000248 -0.000001041 -0.000001382 38 1 -0.000000348 -0.000001940 -0.000001059 39 1 -0.000000466 -0.000002879 -0.000000670 40 1 -0.000000288 -0.000002410 0.000001101 41 1 -0.000000164 -0.000001448 0.000000706 42 1 0.000000145 0.000000827 0.000000458 43 1 0.000000113 0.000000750 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000021 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.73D-12 DEPred=-5.61D-12 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.09251393D-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: 0.49686 0.50314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 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0.00000 0.00000 2.65592 D73 2.74661 0.00000 -0.00000 0.00000 0.00000 2.74661 D74 -0.25212 0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 -0.00002 -0.00002 -0.11295 D76 3.01543 0.00000 0.00000 -0.00002 -0.00002 3.01541 D77 1.20662 0.00000 0.00000 -0.00002 -0.00002 1.20661 D78 -1.94821 0.00000 0.00000 -0.00002 -0.00002 -1.94823 D79 -2.73020 0.00000 0.00000 -0.00002 -0.00002 -2.73022 D80 0.39815 0.00000 0.00000 -0.00002 -0.00002 0.39814 D81 0.00819 -0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00326 D85 -3.05904 0.00000 0.00000 0.00000 0.00001 -3.05904 D86 0.08386 0.00000 0.00000 0.00000 0.00001 0.08387 D87 0.08880 0.00000 0.00000 0.00000 0.00001 0.08881 D88 -3.05148 0.00000 0.00000 0.00000 0.00001 -3.05147 D89 -3.13539 0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 0.00000 0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000021 0.000004 NO Predicted change in Energy=-9.779892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646281 5.301182 7.296615 2 9 0 -1.111845 7.921429 3.842643 3 9 0 3.888680 9.620262 3.883447 4 8 0 3.115059 5.624585 4.903698 5 1 0 3.257113 5.387645 3.965590 6 7 0 5.256375 7.457090 0.950244 7 7 0 4.349517 6.053173 2.457977 8 7 0 4.951258 7.088491 3.082117 9 7 0 2.054170 7.542693 8.479314 10 7 0 -0.390697 9.413241 15.446724 11 6 0 4.555744 6.320163 1.180948 12 6 0 5.483454 7.914708 2.169810 13 6 0 4.939465 7.173635 4.534514 14 6 0 3.539688 6.927063 5.063238 15 6 0 2.419460 8.005475 4.927331 16 6 0 1.063553 7.509387 4.595151 17 6 0 0.117151 8.360209 4.154932 18 6 0 0.345682 9.791531 4.256636 19 6 0 1.633328 10.180038 4.202765 20 6 0 2.658837 9.344524 4.365243 21 6 0 3.075357 7.577892 6.296563 22 6 0 2.295998 6.917905 7.364734 23 6 0 1.008595 5.522762 8.872116 24 6 0 1.323581 6.765074 9.351142 25 6 0 0.953257 7.318339 10.667594 26 6 0 0.296785 6.535713 11.627031 27 6 0 -0.052100 7.069630 12.857148 28 6 0 0.257872 8.404597 13.144300 29 6 0 0.916742 9.196116 12.197394 30 6 0 1.259956 8.651475 10.969006 31 6 0 -0.101417 8.963259 14.419656 32 1 0 4.187729 5.672894 0.398152 33 1 0 6.011193 8.818555 2.437674 34 1 0 0.834421 6.458587 4.722399 35 1 0 -0.485725 10.427511 4.555483 36 1 0 3.702596 8.371880 6.689584 37 1 0 0.444400 4.734146 9.347959 38 1 0 0.058244 5.498430 11.419081 39 1 0 -0.559641 6.460510 13.596455 40 1 0 1.154528 10.228816 12.426603 41 1 0 1.769704 9.255055 10.227694 42 1 0 5.325958 8.148604 4.820333 43 1 0 5.584694 6.391724 4.943961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138373 0.000000 3 F 5.944116 5.281377 0.000000 4 O 2.826296 4.926260 4.195811 0.000000 5 H 3.701078 5.052026 4.280265 0.977940 0.000000 6 N 7.612959 7.009694 3.892761 4.855215 4.167969 7 N 5.593334 5.935836 3.868909 2.772927 1.977162 8 N 5.646179 6.167123 2.860256 2.972004 2.558032 9 N 2.567007 5.627238 5.366909 4.194002 5.144415 10 N 9.353213 11.721786 12.331476 11.738809 12.701511 11 C 6.848699 6.462990 4.317306 4.051947 3.210960 12 C 6.916541 6.804144 2.896337 4.281133 3.816734 13 C 4.688320 6.136468 2.741171 2.421634 2.518679 14 C 3.349097 4.910741 2.960916 1.379206 1.911671 15 C 3.677569 3.695094 2.419884 2.480534 2.911982 16 C 3.537463 2.338462 3.597729 2.802919 3.116062 17 C 4.643927 1.341820 3.985708 4.126953 4.327973 18 C 5.576402 2.406877 3.566712 5.044955 5.287282 19 C 5.777137 3.573090 2.345619 4.841382 5.065566 20 C 5.095765 4.064032 1.349323 3.786293 4.021759 21 C 2.868060 4.865429 3.264337 2.399386 3.203693 22 C 1.743722 5.002558 4.686014 2.898316 3.849626 23 C 1.714043 5.962002 7.069032 4.493984 5.398896 24 C 2.543265 6.132864 6.680383 4.928475 5.885577 25 C 3.989074 7.155999 7.742107 6.384723 7.345216 26 C 4.700820 8.031260 9.076301 7.346837 8.293327 27 C 6.077124 9.116465 10.127328 8.681959 9.635339 28 C 6.764191 9.414372 10.021178 9.154206 10.116627 29 C 6.302411 8.691482 8.839346 8.413467 9.367197 30 C 4.985998 7.546089 7.619310 7.027904 7.980543 31 C 8.197742 10.676122 11.285576 10.585174 11.547824 32 H 7.361108 6.708645 5.274318 4.631728 3.697841 33 H 7.418468 7.315493 2.690363 4.966922 4.657320 34 H 2.936884 2.588789 4.475324 2.435104 2.754834 35 H 6.191809 2.679667 4.498744 6.012902 6.305319 36 H 3.745144 5.611312 3.076928 3.328996 4.065004 37 H 2.444190 6.548983 8.099265 5.260870 6.108053 38 H 4.422160 8.040053 9.404654 7.197933 8.111693 39 H 6.774816 9.878060 11.140652 9.474503 10.414999 40 H 7.130229 9.173050 8.990630 9.035303 9.972288 41 H 4.923370 7.130972 6.698724 6.582949 7.508874 42 H 5.270655 6.515580 2.260376 3.356441 3.554377 43 H 4.715439 6.956762 3.797975 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613908 6.142406 0.000000 10 N 15.680048 14.229098 13.668375 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412553 12 C 1.322241 2.198673 1.340958 7.190843 14.595468 13 C 3.609401 2.432176 1.454939 4.901283 12.349202 14 C 4.488281 2.864767 2.437915 3.775625 11.377425 15 C 4.915897 3.692467 3.264304 3.600581 10.978908 16 C 5.555884 4.181583 4.192932 4.008635 11.112882 17 C 6.123502 5.110283 5.112416 4.808395 11.352152 18 C 6.363706 5.765518 5.467838 5.080080 11.220670 19 C 5.578514 5.239560 4.671421 5.041980 11.450383 20 C 4.687412 4.162818 3.462844 4.531864 11.493633 21 C 5.775341 4.322383 3.753822 2.410075 9.955274 22 C 7.085213 5.388967 5.041856 1.300434 8.874886 23 C 9.194635 7.251501 7.177756 2.308169 7.766551 24 C 9.301658 7.561667 7.250194 1.377874 6.863502 25 C 10.628405 8.974021 8.577664 2.459861 5.388405 26 C 11.808482 10.036385 9.746037 3.743065 4.831445 27 C 13.042408 11.337997 10.981128 4.881147 3.508998 28 C 13.212789 11.681962 11.180677 5.072638 2.595990 29 C 12.180108 10.794363 10.188606 4.225124 3.509229 30 C 10.852352 9.419882 8.847127 2.838793 4.832691 31 C 14.573934 13.090500 12.553250 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168231 33 H 2.153088 3.226285 2.128824 7.333980 14.511142 34 H 5.897443 4.200936 4.476120 4.096033 11.191160 35 H 7.402220 6.849374 6.548332 5.492694 10.938780 36 H 6.015904 4.868409 4.027414 2.570601 9.722499 37 H 10.054410 8.028800 8.069417 3.351693 7.732157 38 H 11.851307 9.951088 9.796675 4.099386 5.634643 39 H 13.955138 12.179140 11.887627 5.847073 3.488646 40 H 12.498577 11.270201 10.563911 4.858569 3.489129 41 H 10.072767 8.790676 8.116376 2.463724 5.650720 42 H 3.932000 3.305298 2.070177 4.945691 12.132586 43 H 4.146393 2.796496 2.086429 5.127188 12.455638 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622926 1.516484 0.000000 15 C 4.630267 4.123132 2.682665 1.560883 0.000000 16 C 5.026573 5.057874 3.890900 2.586398 1.481530 17 C 5.719045 5.739023 4.980639 3.820038 2.454193 18 C 6.263775 5.854401 5.294662 4.365485 2.817868 19 C 5.707060 4.907963 4.480967 3.867360 2.423164 20 C 4.783801 3.852630 3.153201 2.665936 1.471834 21 C 5.472015 4.789829 2.596756 1.469787 1.577284 22 C 6.610821 6.175817 3.881167 2.616053 2.671888 23 C 8.507184 8.406346 6.082097 4.783936 4.869880 24 C 8.797550 8.378408 6.036675 4.829440 4.723309 25 C 10.196604 9.648351 7.316110 6.184783 5.964271 26 C 11.282989 10.873922 8.500895 7.331641 7.179967 27 C 12.574879 12.065475 9.705296 8.582908 8.358613 28 C 12.881706 12.164954 9.877297 8.846298 8.505900 29 C 11.953055 11.092759 8.887770 7.932505 7.518617 30 C 10.587886 9.788085 7.558141 6.561165 6.185758 31 C 14.280704 13.503665 11.239630 10.244331 9.867949 32 H 1.080353 3.137420 4.463947 4.874005 5.392696 33 H 3.152722 1.080370 2.872473 4.071813 4.445226 34 H 5.138996 5.499954 4.171089 2.766606 2.224231 35 H 7.326268 6.901935 6.326202 5.358629 3.800608 36 H 5.939905 4.879428 2.758616 2.181522 2.210481 37 H 9.280015 9.329194 7.023245 5.722633 5.843322 38 H 11.212587 10.991829 8.604062 7.386351 7.348702 39 H 13.428763 13.007763 10.623911 9.478290 9.296003 40 H 12.381865 11.370861 9.270649 8.414850 7.923533 41 H 9.910561 8.973180 6.840467 5.934981 5.484294 42 H 4.145063 2.665480 1.087029 2.177596 2.911986 43 H 3.901810 3.166329 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734915 4.063573 3.637939 2.650372 22 C 3.088586 4.138895 4.660658 4.591154 3.875187 23 C 4.716156 5.576523 6.321748 6.624451 6.135231 24 C 4.820899 5.567812 6.005807 6.185766 5.770239 25 C 6.076449 6.648259 6.898276 7.102523 6.836232 26 C 7.140259 7.693720 8.057634 8.377779 8.136478 27 C 8.348572 8.799023 9.029717 9.349527 9.199824 28 C 8.633566 8.990579 8.995658 9.219279 9.149860 29 C 7.788498 8.125226 7.983500 8.086760 8.024931 30 C 6.478346 6.915378 6.869610 6.946793 6.785785 31 C 9.999590 10.284747 10.206513 10.434307 10.433388 32 H 5.545087 6.156677 6.827328 6.427628 5.617490 33 H 5.554077 6.156199 6.029371 4.912727 3.902621 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390902 4.382182 3.706153 2.727275 37 H 5.538456 6.342158 7.176940 7.585797 7.140503 38 H 7.184748 7.807760 8.355474 8.744916 8.444652 39 H 9.206431 9.654495 9.957285 10.338540 10.192714 40 H 8.290670 8.543324 8.221545 8.237908 8.248057 41 H 5.938985 6.356896 6.161913 6.097045 5.930168 42 H 4.315947 5.255398 5.274477 4.259534 2.958185 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297431 7.325433 9.051933 9.463204 10.891774 33 H 5.004938 6.456862 8.791489 8.601542 9.775733 34 H 2.958484 3.054360 4.257494 4.664598 6.008215 35 H 4.881904 5.286511 6.702452 6.299632 7.006819 36 H 1.085501 2.132695 4.487601 3.914771 4.949079 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468937 3.733068 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201726 7.348491 43 H 3.087605 4.117345 6.093126 6.141639 7.420837 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915184 13.234561 13.615075 12.741058 11.366036 33 H 11.059390 12.181449 12.161574 11.015812 9.766565 34 H 6.925962 8.205696 8.663012 7.960930 6.633999 35 H 8.109574 8.965547 8.855105 7.866514 6.880042 36 H 6.272913 7.337060 7.316457 6.227064 4.935395 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615401 9.730266 9.748818 8.657915 7.388602 43 H 8.523271 9.739176 9.983599 9.070099 7.753130 31 32 33 34 35 31 C 0.000000 32 H 15.027503 0.000000 33 H 13.451871 4.168915 0.000000 34 H 10.059124 5.528209 6.130936 0.000000 35 H 9.979661 7.856905 7.020241 4.186049 0.000000 36 H 8.635639 6.863089 4.858794 3.969500 5.130500 37 H 6.626117 9.746426 9.768502 4.951931 7.499824 38 H 4.586282 11.770470 11.275038 6.809545 8.467627 39 H 2.674206 14.048241 13.162622 8.982889 9.873284 40 H 2.674191 13.215156 11.196192 8.583231 8.042663 41 H 4.599868 10.737720 8.880606 6.245259 6.215753 42 H 11.057444 5.194265 2.568160 4.799963 6.248136 43 H 11.346077 4.809636 3.514667 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626172 2.241159 0.000000 39 H 8.338158 4.694481 2.459337 0.000000 40 H 6.546315 6.338275 4.959182 4.301983 0.000000 41 H 4.127262 4.792597 4.296595 4.958214 2.482307 42 H 2.485811 7.482482 8.849616 10.700947 8.920955 43 H 3.241992 6.968888 8.559603 10.612410 9.504713 41 42 43 41 H 0.000000 42 H 6.565876 0.000000 43 H 7.118332 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277740 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3956667282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000026 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3211 3088. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000070 -0.000000184 -0.000001025 2 9 0.000000417 0.000001534 -0.000000009 3 9 0.000000228 0.000001235 0.000000976 4 8 0.000000084 0.000000742 -0.000000785 5 1 0.000000096 0.000001300 -0.000000869 6 7 0.000000381 0.000002530 0.000000181 7 7 0.000000211 0.000001985 -0.000000525 8 7 0.000000190 0.000001565 -0.000000015 9 7 -0.000000153 -0.000000555 -0.000000002 10 7 -0.000000559 -0.000003665 0.000000669 11 6 0.000000320 0.000002491 -0.000000447 12 6 0.000000385 0.000001968 0.000000332 13 6 0.000000217 0.000000947 -0.000000016 14 6 0.000000015 0.000000851 -0.000000215 15 6 0.000000428 0.000000959 0.000000116 16 6 0.000000154 0.000001033 -0.000000123 17 6 -0.000000231 0.000001335 0.000000134 18 6 0.000000384 0.000001298 0.000000861 19 6 0.000000308 0.000000986 0.000001177 20 6 0.000000069 0.000001279 0.000000800 21 6 0.000000126 0.000000225 0.000000065 22 6 -0.000000072 -0.000000255 -0.000000312 23 6 -0.000000160 -0.000000881 -0.000000989 24 6 -0.000000211 -0.000001163 -0.000000477 25 6 -0.000000232 -0.000001641 -0.000000225 26 6 -0.000000401 -0.000002089 -0.000000472 27 6 -0.000000402 -0.000002542 -0.000000389 28 6 -0.000000418 -0.000002640 0.000000334 29 6 -0.000000324 -0.000002351 0.000000641 30 6 -0.000000191 -0.000001623 0.000000473 31 6 -0.000000359 -0.000003352 0.000000267 32 1 0.000000317 0.000002827 -0.000000714 33 1 0.000000361 0.000001854 0.000000803 34 1 0.000000089 0.000000899 -0.000000574 35 1 0.000000230 0.000001089 0.000001102 36 1 0.000000037 0.000000049 0.000000455 37 1 -0.000000219 -0.000000986 -0.000001386 38 1 -0.000000350 -0.000001923 -0.000001065 39 1 -0.000000468 -0.000002871 -0.000000702 40 1 -0.000000286 -0.000002414 0.000001084 41 1 -0.000000167 -0.000001470 0.000000713 42 1 0.000000169 0.000000834 0.000000452 43 1 0.000000055 0.000000788 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000066 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= -1.46D-11 DEPred=-9.78D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.08948855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93659 0.06341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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0.00002 3.06665 D55 -2.48408 0.00000 0.00000 0.00002 0.00002 -2.48406 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22963 0.00000 0.00000 0.00003 0.00003 1.22966 D58 -2.04925 0.00000 0.00000 0.00002 0.00002 -2.04922 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00001 -0.00001 2.74660 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00001 -0.25213 D75 -0.11295 0.00000 0.00000 0.00005 0.00005 -0.11289 D76 3.01541 0.00000 0.00000 0.00005 0.00005 3.01546 D77 1.20661 0.00000 0.00000 0.00004 0.00004 1.20665 D78 -1.94823 0.00000 0.00000 0.00004 0.00004 -1.94818 D79 -2.73022 0.00000 0.00000 0.00004 0.00004 -2.73018 D80 0.39814 0.00000 0.00000 0.00004 0.00004 0.39818 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D84 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D85 -3.05904 -0.00000 -0.00000 0.00001 0.00001 -3.05902 D86 0.08387 0.00000 -0.00000 0.00002 0.00002 0.08389 D87 0.08881 0.00000 -0.00000 0.00002 0.00002 0.08883 D88 -3.05147 0.00000 -0.00000 0.00002 0.00002 -3.05145 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13538 D90 0.01192 0.00000 0.00000 0.00000 0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000065 0.000004 NO Predicted change in Energy=-4.391124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646367 5.301143 7.296639 2 9 0 -1.111851 7.921479 3.842775 3 9 0 3.888691 9.620244 3.883422 4 8 0 3.115068 5.624572 4.903688 5 1 0 3.257087 5.387646 3.965571 6 7 0 5.256347 7.457093 0.950211 7 7 0 4.349451 6.053197 2.457941 8 7 0 4.951245 7.088482 3.082084 9 7 0 2.054200 7.542679 8.479312 10 7 0 -0.390827 9.413288 15.446650 11 6 0 4.555670 6.320193 1.180912 12 6 0 5.483462 7.914686 2.169779 13 6 0 4.939479 7.173612 4.534483 14 6 0 3.539709 6.927046 5.063230 15 6 0 2.419490 8.005467 4.927351 16 6 0 1.063567 7.509399 4.595204 17 6 0 0.117159 8.360238 4.155032 18 6 0 0.345711 9.791557 4.256754 19 6 0 1.633360 10.180046 4.202843 20 6 0 2.658866 9.344519 4.365270 21 6 0 3.075407 7.577868 6.296570 22 6 0 2.296051 6.917881 7.364743 23 6 0 1.008665 5.522731 8.872132 24 6 0 1.323618 6.765056 9.351143 25 6 0 0.953264 7.318333 10.667582 26 6 0 0.296814 6.535702 11.627030 27 6 0 -0.052105 7.069633 12.857131 28 6 0 0.257811 8.404618 13.144257 29 6 0 0.916660 9.196143 12.197341 30 6 0 1.259908 8.651489 10.968969 31 6 0 -0.101516 8.963294 14.419596 32 1 0 4.187615 5.672949 0.398114 33 1 0 6.011245 8.818508 2.437646 34 1 0 0.834429 6.458599 4.722443 35 1 0 -0.485676 10.427542 4.555644 36 1 0 3.702659 8.371847 6.689588 37 1 0 0.444479 4.734110 9.347981 38 1 0 0.058317 5.498405 11.419100 39 1 0 -0.559629 6.460509 13.596447 40 1 0 1.154403 10.228857 12.426529 41 1 0 1.769639 9.255073 10.227648 42 1 0 5.325984 8.148576 4.820302 43 1 0 5.584708 6.391692 4.943912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944131 5.281371 0.000000 4 O 2.826287 4.926273 4.195811 0.000000 5 H 3.701069 5.052030 4.280252 0.977940 0.000000 6 N 7.612964 7.009746 3.892741 4.855223 4.167979 7 N 5.593321 5.935829 3.868866 2.772923 1.977161 8 N 5.646173 6.167144 2.860242 2.972006 2.558038 9 N 2.567007 5.627152 5.366921 4.194003 5.144411 10 N 9.353212 11.721573 12.331478 11.738812 12.701505 11 C 6.848695 6.463006 4.317264 4.051949 3.210964 12 C 6.916545 6.804199 2.896342 4.281141 3.816745 13 C 4.688307 6.136478 2.741176 2.421634 2.518685 14 C 3.349092 4.910745 2.960920 1.379207 1.911670 15 C 3.677582 3.695096 2.419885 2.480534 2.911971 16 C 3.537485 2.338462 3.597726 2.802925 3.116055 17 C 4.643946 1.341820 3.985705 4.126962 4.327972 18 C 5.576417 2.406877 3.566712 5.044961 5.287280 19 C 5.777147 3.573088 2.345619 4.841382 5.065558 20 C 5.095780 4.064032 1.349322 3.786294 4.021750 21 C 2.868060 4.865420 3.264355 2.399387 3.203691 22 C 1.743723 5.002526 4.686028 2.898315 3.849621 23 C 1.714043 5.961964 7.069045 4.493980 5.398888 24 C 2.543265 6.132776 6.680395 4.928474 5.885571 25 C 3.989074 7.155870 7.742116 6.384724 7.345210 26 C 4.700820 8.031147 9.076312 7.346838 8.293322 27 C 6.077124 9.116322 10.127336 8.681961 9.635334 28 C 6.764191 9.414189 10.021182 9.154209 10.116622 29 C 6.302410 8.691282 8.839348 8.413470 9.367191 30 C 4.985997 7.545912 7.619315 7.027907 7.980537 31 C 8.197741 10.675921 11.285579 10.585177 11.547818 32 H 7.361102 6.708646 5.274265 4.631727 3.697841 33 H 7.418478 7.315569 2.690406 4.966934 4.657333 34 H 2.936909 2.588792 4.475319 2.435110 2.754825 35 H 6.191819 2.679669 4.498745 6.012904 6.305316 36 H 3.745139 5.611300 3.076958 3.328998 4.065004 37 H 2.444190 6.548952 8.099278 5.260865 6.108044 38 H 4.422160 8.039980 9.404667 7.197933 8.111688 39 H 6.774816 9.877930 11.140661 9.474505 10.414995 40 H 7.130229 9.172825 8.990629 9.035308 9.972282 41 H 4.923369 7.130782 6.698726 6.582952 7.508867 42 H 5.270644 6.515586 2.260390 3.356442 3.554382 43 H 4.715416 6.956771 3.797981 2.586352 2.717182 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182202 6.613898 6.142413 0.000000 10 N 15.680052 14.229090 13.668392 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412539 12 C 1.322241 2.198673 1.340958 7.190858 14.595492 13 C 3.609401 2.432178 1.454939 4.901298 12.349239 14 C 4.488287 2.864756 2.437915 3.775627 11.377431 15 C 4.915905 3.692438 3.264300 3.600560 10.978865 16 C 5.555908 4.181561 4.192940 4.008585 11.112782 17 C 6.123545 5.110269 5.112433 4.808319 11.351987 18 C 6.363748 5.765501 5.467852 5.079999 11.220489 19 C 5.578541 5.239534 4.671427 5.041924 11.450260 20 C 4.687421 4.162786 3.462841 4.531842 11.493579 21 C 5.775348 4.322370 3.753823 2.410076 9.955276 22 C 7.085219 5.388955 5.041857 1.300434 8.874885 23 C 9.194640 7.251489 7.177755 2.308169 7.766550 24 C 9.301663 7.561657 7.250199 1.377874 6.863502 25 C 10.628410 8.974011 8.577673 2.459861 5.388404 26 C 11.808488 10.036377 9.746045 3.743065 4.831444 27 C 13.042413 11.337989 10.981139 4.881147 3.508997 28 C 13.212794 11.681954 11.180691 5.072638 2.595990 29 C 12.180111 10.794354 10.188622 4.225124 3.509229 30 C 10.852355 9.419872 8.847141 2.838793 4.832690 31 C 14.573938 13.090491 12.553266 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564644 16.168201 33 H 2.153087 3.226285 2.128824 7.334008 14.511184 34 H 5.897464 4.200916 4.476125 4.095991 11.191071 35 H 7.402266 6.849358 6.548344 5.492593 10.938543 36 H 6.015910 4.868400 4.027416 2.570613 9.722518 37 H 10.054414 8.028788 8.069415 3.351693 7.732154 38 H 11.851313 9.951080 9.796679 4.099385 5.634642 39 H 13.955144 12.179133 11.887637 5.847073 3.488645 40 H 12.498580 11.270192 10.563930 4.858570 3.489129 41 H 10.072770 8.790665 8.116391 2.463725 5.650720 42 H 3.931998 3.305296 2.070177 4.945709 12.132629 43 H 4.146390 2.796514 2.086431 5.127213 12.455705 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058675 3.622936 1.516484 0.000000 15 C 4.630251 4.123151 2.682661 1.560880 0.000000 16 C 5.026569 5.057907 3.890904 2.586399 1.481531 17 C 5.719053 5.739073 4.980646 3.820041 2.454194 18 C 6.263780 5.854451 5.294665 4.365484 2.817868 19 C 5.707051 4.908003 4.480966 3.867356 2.423160 20 C 4.783780 3.852654 3.153199 2.665935 1.471835 21 C 5.472009 4.789841 2.596755 1.469787 1.577285 22 C 6.610816 6.175829 3.881170 2.616053 2.671883 23 C 8.507178 8.406355 6.082098 4.783934 4.869877 24 C 8.797542 8.378421 6.036687 4.829441 4.723292 25 C 10.196595 9.648367 7.316130 6.184786 5.964245 26 C 11.282982 10.873937 8.500911 7.331643 7.179948 27 C 12.574870 12.065493 9.705318 8.582911 8.358587 28 C 12.881694 12.164975 9.877327 8.846303 8.505863 29 C 11.953041 11.092782 8.887806 7.932511 7.518574 30 C 10.587873 9.788106 7.558172 6.561170 6.185718 31 C 14.280691 13.503687 11.239664 10.244336 9.867908 32 H 1.080353 3.137420 4.463949 4.873997 5.392671 33 H 3.152722 1.080370 2.872471 4.071830 4.445263 34 H 5.138992 5.499981 4.171092 2.766608 2.224232 35 H 7.326275 6.901986 6.326201 5.358623 3.800606 36 H 5.939902 4.879439 2.758618 2.181524 2.210483 37 H 9.280009 9.329201 7.023244 5.722631 5.843322 38 H 11.212583 10.991840 8.604069 7.386352 7.348694 39 H 13.428756 13.007779 10.623930 9.478292 9.295981 40 H 12.381849 11.370886 9.270691 8.414857 7.923482 41 H 9.910546 8.973202 6.840503 5.934987 5.484247 42 H 4.145061 2.665479 1.087030 2.177596 2.911983 43 H 3.901820 3.166318 1.093321 2.117277 3.552907 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635685 3.734906 4.063559 3.637928 2.650374 22 C 3.088568 4.138866 4.660627 4.591132 3.875184 23 C 4.716140 5.576493 6.321717 6.624431 6.135230 24 C 4.820854 5.567740 6.005732 6.185717 5.770221 25 C 6.076385 6.648154 6.898165 7.102449 6.836202 26 C 7.140207 7.693631 8.057540 8.377717 8.136455 27 C 8.348506 8.798912 9.029598 9.349448 9.199793 28 C 8.633479 8.990435 8.995501 9.219173 9.149814 29 C 7.788400 8.125064 7.983322 8.086638 8.024876 30 C 6.478255 6.915232 6.869450 6.946683 6.785736 31 C 9.999495 10.284589 10.206341 10.434190 10.433337 32 H 5.545069 6.156669 6.827318 6.427605 5.617458 33 H 5.554128 6.156271 6.029448 4.912798 3.902673 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477796 4.390890 4.382164 3.706141 2.727279 37 H 5.538446 6.342134 7.176916 7.585782 7.140503 38 H 7.184718 7.807704 8.355415 8.744878 8.444642 39 H 9.206373 9.654395 9.957178 10.338469 10.192687 40 H 8.290558 8.543142 8.221341 8.237766 8.247991 41 H 5.938883 6.356735 6.161734 6.096919 5.930110 42 H 4.315949 5.255401 5.274476 4.259530 2.958184 43 H 4.670287 5.864435 6.283181 5.523944 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216927 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723356 3.020315 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267530 2.792416 29 C 6.488305 5.517898 4.955748 3.765188 2.422327 30 C 5.126403 4.131517 3.774781 2.485970 1.400774 31 C 8.831523 7.726771 6.621505 5.705477 4.230374 32 H 6.297421 7.325421 9.051921 9.463187 10.891754 33 H 5.004959 6.456882 8.791505 8.601567 9.775763 34 H 2.958483 3.054346 4.257479 4.664557 6.008157 35 H 4.881882 5.286470 6.702410 6.299537 7.006677 36 H 1.085500 2.132697 4.487602 3.914778 4.949091 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298199 4.843570 2.718602 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949417 6.155290 5.899373 4.635142 3.406684 41 H 4.468939 3.733068 4.043128 2.677196 2.147317 42 H 2.751394 4.143583 6.477008 6.201740 7.348515 43 H 3.087603 4.117349 6.093126 6.141659 7.420872 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915168 13.234541 13.615048 12.741028 11.366008 33 H 11.059416 12.181479 12.161612 11.015854 9.766604 34 H 6.925915 8.205636 8.662934 7.960842 6.633919 35 H 8.109452 8.965391 8.854900 7.866284 6.879837 36 H 6.272921 7.337070 7.316474 6.227085 4.935416 37 H 2.908883 4.244455 5.283861 5.315218 4.317219 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615419 9.730292 9.748854 8.657957 7.388639 43 H 8.523299 9.739215 9.983655 9.070163 7.753186 31 32 33 34 35 31 C 0.000000 32 H 15.027474 0.000000 33 H 13.451911 4.168915 0.000000 34 H 10.059039 5.528194 6.130977 0.000000 35 H 9.979436 7.856899 7.020319 4.186049 0.000000 36 H 8.635657 6.863081 4.858815 3.969499 5.130472 37 H 6.626114 9.746415 9.768516 4.951921 7.499790 38 H 4.586281 11.770459 11.275058 6.809518 8.467547 39 H 2.674206 14.048223 13.162651 8.982837 9.873142 40 H 2.674190 13.215122 11.196239 8.583133 8.042398 41 H 4.599868 10.737689 8.880649 6.245172 6.215526 42 H 11.057484 5.194263 2.568159 4.799965 6.248129 43 H 11.346139 4.809651 3.514646 4.755910 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241161 0.000000 39 H 8.338166 4.694481 2.459337 0.000000 40 H 6.546341 6.338272 4.959182 4.301983 0.000000 41 H 4.127289 4.792595 4.296595 4.958214 2.482307 42 H 2.485812 7.482482 8.849624 10.700968 8.921006 43 H 3.241992 6.968885 8.559616 10.612445 9.504788 41 42 43 41 H 0.000000 42 H 6.565920 0.000000 43 H 7.118396 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277770 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3980332525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000046 -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2349 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3401 2662. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000191 -0.000001003 2 9 0.000000090 0.000001382 -0.000000062 3 9 0.000000246 0.000001328 0.000001064 4 8 0.000000041 0.000001166 -0.000000841 5 1 0.000000170 0.000001213 -0.000000974 6 7 0.000000413 0.000002610 0.000000013 7 7 0.000000286 0.000001886 -0.000000511 8 7 0.000000328 0.000001626 -0.000000153 9 7 -0.000000122 -0.000000824 -0.000000036 10 7 -0.000000435 -0.000003738 0.000000550 11 6 0.000000291 0.000002414 -0.000000225 12 6 0.000000229 0.000001900 0.000000468 13 6 -0.000000054 0.000001003 -0.000000058 14 6 0.000000336 0.000000383 -0.000000242 15 6 0.000000005 0.000000984 0.000000404 16 6 0.000000088 0.000001042 -0.000000117 17 6 0.000000452 0.000001351 0.000000191 18 6 0.000000186 0.000001042 0.000000850 19 6 0.000000296 0.000001445 0.000001039 20 6 0.000000233 0.000001016 0.000000784 21 6 -0.000000115 0.000000290 -0.000000039 22 6 -0.000000017 -0.000000183 -0.000000207 23 6 -0.000000186 -0.000000660 -0.000001032 24 6 -0.000000161 -0.000001023 -0.000000343 25 6 -0.000000255 -0.000001554 -0.000000159 26 6 -0.000000237 -0.000001931 -0.000000770 27 6 -0.000000397 -0.000002473 -0.000000317 28 6 -0.000000339 -0.000002840 0.000000059 29 6 -0.000000293 -0.000002261 0.000000665 30 6 -0.000000292 -0.000002035 0.000000297 31 6 -0.000000586 -0.000003116 0.000000820 32 1 0.000000424 0.000002823 -0.000000755 33 1 0.000000309 0.000001895 0.000000779 34 1 0.000000110 0.000001021 -0.000000602 35 1 0.000000252 0.000001173 0.000001087 36 1 0.000000054 0.000000082 0.000000472 37 1 -0.000000253 -0.000001073 -0.000001364 38 1 -0.000000367 -0.000001961 -0.000001076 39 1 -0.000000486 -0.000002877 -0.000000658 40 1 -0.000000260 -0.000002412 0.000001129 41 1 -0.000000132 -0.000001448 0.000000698 42 1 0.000000123 0.000000822 0.000000479 43 1 0.000000186 0.000000699 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 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 0.000000295 RMS 0.000000065 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= 2.73D-11 DEPred=-4.39D-11 R=-6.21D-01 Trust test=-6.21D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.77753951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14494 0.85506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00001 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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3.06665 D55 -2.48406 -0.00000 -0.00001 0.00001 -0.00000 -2.48406 D56 0.52024 -0.00000 -0.00001 0.00001 -0.00000 0.52024 D57 1.22966 -0.00000 -0.00003 0.00002 -0.00001 1.22966 D58 -2.04922 -0.00000 -0.00002 0.00002 -0.00000 -2.04923 D59 -0.20643 -0.00000 -0.00001 0.00001 -0.00000 -0.20643 D60 -2.55847 -0.00000 -0.00001 0.00001 -0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 -0.00000 0.00000 -0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50814 -0.00000 -0.00000 0.00000 -0.00000 0.50814 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 D73 2.74660 0.00000 0.00001 -0.00001 0.00000 2.74660 D74 -0.25213 0.00000 0.00000 -0.00000 0.00000 -0.25213 D75 -0.11289 -0.00000 -0.00005 0.00005 0.00000 -0.11289 D76 3.01546 -0.00000 -0.00004 0.00005 0.00000 3.01546 D77 1.20665 -0.00000 -0.00004 0.00004 0.00000 1.20665 D78 -1.94818 -0.00000 -0.00004 0.00004 0.00000 -1.94818 D79 -2.73018 -0.00000 -0.00004 0.00004 0.00000 -2.73018 D80 0.39818 -0.00000 -0.00004 0.00004 0.00000 0.39818 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 0.00000 0.00001 -0.00001 0.00000 -3.13941 D83 -3.13234 -0.00000 -0.00000 -0.00000 -0.00001 -3.13234 D84 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00325 D85 -3.05902 -0.00000 -0.00001 -0.00004 -0.00005 -3.05907 D86 0.08389 -0.00000 -0.00001 -0.00004 -0.00005 0.08384 D87 0.08883 -0.00000 -0.00002 -0.00004 -0.00005 0.08877 D88 -3.05145 -0.00000 -0.00002 -0.00004 -0.00005 -3.05150 D89 -3.13538 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 -0.00000 -0.00000 -0.00001 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 -0.00000 -0.00000 -0.00001 -3.13099 D93 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00001 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000031 0.000004 NO Predicted change in Energy=-1.452913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646381 5.301139 7.296645 2 9 0 -1.111853 7.921450 3.842770 3 9 0 3.888679 9.620250 3.883427 4 8 0 3.115078 5.624573 4.903691 5 1 0 3.257100 5.387646 3.965575 6 7 0 5.256338 7.457103 0.950210 7 7 0 4.349461 6.053199 2.457943 8 7 0 4.951244 7.088492 3.082084 9 7 0 2.054199 7.542681 8.479312 10 7 0 -0.390819 9.413292 15.446652 11 6 0 4.555675 6.320196 1.180914 12 6 0 5.483451 7.914701 2.169777 13 6 0 4.939479 7.173623 4.534483 14 6 0 3.539711 6.927050 5.063231 15 6 0 2.419486 8.005464 4.927351 16 6 0 1.063566 7.509386 4.595204 17 6 0 0.117154 8.360218 4.155026 18 6 0 0.345696 9.791539 4.256743 19 6 0 1.633342 10.180037 4.202835 20 6 0 2.658854 9.344517 4.365268 21 6 0 3.075406 7.577871 6.296570 22 6 0 2.296054 6.917881 7.364745 23 6 0 1.008677 5.522726 8.872137 24 6 0 1.323622 6.765055 9.351145 25 6 0 0.953265 7.318334 10.667583 26 6 0 0.296765 6.535720 11.627010 27 6 0 -0.052152 7.069651 12.857112 28 6 0 0.257815 8.404621 13.144258 29 6 0 0.916712 9.196129 12.197362 30 6 0 1.259958 8.651474 10.968989 31 6 0 -0.101510 8.963298 14.419598 32 1 0 4.187626 5.672946 0.398117 33 1 0 6.011223 8.818529 2.437642 34 1 0 0.834435 6.458585 4.722446 35 1 0 -0.485697 10.427518 4.555627 36 1 0 3.702653 8.371855 6.689587 37 1 0 0.444501 4.734101 9.347989 38 1 0 0.058224 5.498437 11.419064 39 1 0 -0.559715 6.460541 13.596412 40 1 0 1.154494 10.228830 12.426565 41 1 0 1.769727 9.255045 10.227684 42 1 0 5.325979 8.148589 4.820301 43 1 0 5.584714 6.391707 4.943911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138398 0.000000 3 F 5.944130 5.281373 0.000000 4 O 2.826288 4.926271 4.195812 0.000000 5 H 3.701071 5.052029 4.280255 0.977940 0.000000 6 N 7.612963 7.009735 3.892744 4.855222 4.167978 7 N 5.593323 5.935828 3.868873 2.772924 1.977161 8 N 5.646173 6.167140 2.860244 2.972006 2.558038 9 N 2.567007 5.627155 5.366915 4.194004 5.144411 10 N 9.353214 11.721585 12.331469 11.738813 12.701506 11 C 6.848696 6.463000 4.317270 4.051948 3.210964 12 C 6.916544 6.804189 2.896341 4.281140 3.816744 13 C 4.688308 6.136476 2.741175 2.421634 2.518684 14 C 3.349093 4.910745 2.960920 1.379207 1.911670 15 C 3.677583 3.695095 2.419885 2.480535 2.911973 16 C 3.537486 2.338462 3.597727 2.802924 3.116056 17 C 4.643950 1.341820 3.985706 4.126961 4.327972 18 C 5.576421 2.406877 3.566712 5.044960 5.287280 19 C 5.777151 3.573089 2.345619 4.841384 5.065560 20 C 5.095780 4.064032 1.349322 3.786294 4.021751 21 C 2.868060 4.865421 3.264351 2.399387 3.203691 22 C 1.743723 5.002528 4.686025 2.898315 3.849621 23 C 1.714043 5.961968 7.069042 4.493981 5.398889 24 C 2.543265 6.132780 6.680390 4.928475 5.885572 25 C 3.989074 7.155875 7.742109 6.384725 7.345211 26 C 4.700821 8.031118 9.076302 7.346843 8.293325 27 C 6.077125 9.116299 10.127326 8.681964 9.635337 28 C 6.764192 9.414198 10.021174 9.154210 10.116623 29 C 6.302411 8.691323 8.839343 8.413468 9.367191 30 C 4.985998 7.545954 7.619311 7.027904 7.980536 31 C 8.197743 10.675932 11.285570 10.585178 11.547819 32 H 7.361104 6.708643 5.274273 4.631727 3.697842 33 H 7.418476 7.315555 2.690398 4.966932 4.657331 34 H 2.936909 2.588791 4.475320 2.435110 2.754827 35 H 6.191825 2.679668 4.498744 6.012904 6.305316 36 H 3.745139 5.611301 3.076952 3.328998 4.065004 37 H 2.444189 6.548959 8.099275 5.260865 6.108045 38 H 4.422161 8.039920 9.404657 7.197941 8.111694 39 H 6.774817 9.877887 11.140649 9.474510 10.414999 40 H 7.130230 9.172888 8.990626 9.035303 9.972280 41 H 4.923370 7.130856 6.698726 6.582947 7.508865 42 H 5.270644 6.515585 2.260387 3.356441 3.554381 43 H 4.715417 6.956769 3.797980 2.586352 2.717180 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613900 6.142412 0.000000 10 N 15.680048 14.229091 13.668390 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412539 12 C 1.322241 2.198673 1.340958 7.190855 14.595487 13 C 3.609401 2.432178 1.454939 4.901299 12.349236 14 C 4.488286 2.864757 2.437915 3.775627 11.377430 15 C 4.915902 3.692441 3.264300 3.600560 10.978865 16 C 5.555903 4.181563 4.192937 4.008586 11.112786 17 C 6.123535 5.110269 5.112428 4.808322 11.351996 18 C 6.363738 5.765500 5.467848 5.080003 11.220498 19 C 5.578534 5.239536 4.671425 5.041927 11.450264 20 C 4.687417 4.162789 3.462841 4.531841 11.493576 21 C 5.775346 4.322372 3.753822 2.410076 9.955274 22 C 7.085217 5.388957 5.041857 1.300434 8.874885 23 C 9.194639 7.251491 7.177755 2.308169 7.766552 24 C 9.301662 7.561658 7.250199 1.377874 6.863502 25 C 10.628408 8.974013 8.577672 2.459861 5.388405 26 C 11.808488 10.036382 9.746050 3.743067 4.831444 27 C 13.042412 11.337993 10.981143 4.881148 3.508997 28 C 13.212791 11.681955 11.180689 5.072638 2.595990 29 C 12.180106 10.794352 10.188614 4.225122 3.509229 30 C 10.852351 9.419871 8.847134 2.838790 4.832690 31 C 14.573934 13.090492 12.553264 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564644 16.168202 33 H 2.153087 3.226285 2.128824 7.334004 14.511176 34 H 5.897460 4.200919 4.476124 4.095989 11.191073 35 H 7.402254 6.849358 6.548340 5.492601 10.938559 36 H 6.015909 4.868401 4.027416 2.570612 9.722515 37 H 10.054413 8.028789 8.069415 3.351693 7.732159 38 H 11.851316 9.951089 9.796691 4.099389 5.634642 39 H 13.955144 12.179139 11.887644 5.847075 3.488646 40 H 12.498573 11.270188 10.563918 4.858567 3.489129 41 H 10.072764 8.790660 8.116378 2.463720 5.650720 42 H 3.931998 3.305296 2.070177 4.945708 12.132625 43 H 4.146390 2.796511 2.086431 5.127215 12.455703 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058675 3.622934 1.516484 0.000000 15 C 4.630252 4.123146 2.682662 1.560880 0.000000 16 C 5.026567 5.057900 3.890903 2.586399 1.481530 17 C 5.719048 5.739063 4.980645 3.820040 2.454194 18 C 6.263775 5.854440 5.294664 4.365484 2.817868 19 C 5.707050 4.907994 4.480966 3.867357 2.423162 20 C 4.783782 3.852649 3.153200 2.665935 1.471834 21 C 5.472009 4.789839 2.596755 1.469787 1.577285 22 C 6.610816 6.175827 3.881171 2.616053 2.671883 23 C 8.507178 8.406353 6.082098 4.783934 4.869877 24 C 8.797543 8.378419 6.036687 4.829442 4.723292 25 C 10.196595 9.648365 7.316131 6.184786 5.964245 26 C 11.282983 10.873939 8.500921 7.331647 7.179939 27 C 12.574871 12.065494 9.705326 8.582913 8.358579 28 C 12.881694 12.164971 9.877326 8.846302 8.505863 29 C 11.953040 11.092773 8.887795 7.932507 7.518581 30 C 10.587872 9.788098 7.558161 6.561166 6.185727 31 C 14.280690 13.503682 11.239662 10.244335 9.867908 32 H 1.080353 3.137420 4.463948 4.873998 5.392673 33 H 3.152722 1.080371 2.872471 4.071828 4.445256 34 H 5.138992 5.499977 4.171091 2.766607 2.224232 35 H 7.326270 6.901975 6.326201 5.358624 3.800606 36 H 5.939902 4.879437 2.758618 2.181524 2.210483 37 H 9.280009 9.329199 7.023243 5.722631 5.843323 38 H 11.212586 10.991848 8.604090 7.386359 7.348679 39 H 13.428757 13.007783 10.623944 9.478297 9.295969 40 H 12.381847 11.370873 9.270673 8.414850 7.923495 41 H 9.910545 8.973189 6.840481 5.934979 5.484265 42 H 4.145061 2.665479 1.087030 2.177596 2.911984 43 H 3.901818 3.166320 1.093321 2.117277 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635685 3.734907 4.063561 3.637931 2.650374 22 C 3.088569 4.138869 4.660631 4.591135 3.875183 23 C 4.716141 5.576496 6.321722 6.624435 6.135229 24 C 4.820854 5.567743 6.005737 6.185720 5.770220 25 C 6.076385 6.648158 6.898170 7.102452 6.836200 26 C 7.140190 7.693608 8.057518 8.377701 8.136443 27 C 8.348492 8.798894 9.029580 9.349434 9.199782 28 C 8.633482 8.990442 8.995509 9.219177 9.149812 29 C 7.788419 8.125097 7.983357 8.086661 8.024884 30 C 6.478277 6.915267 6.869489 6.946709 6.785746 31 C 9.999498 10.284597 10.206350 10.434194 10.433335 32 H 5.545070 6.156667 6.827314 6.427606 5.617461 33 H 5.554119 6.156258 6.029433 4.912784 3.902664 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477796 4.390892 4.382167 3.706144 2.727278 37 H 5.538449 6.342140 7.176923 7.585788 7.140504 38 H 7.184685 7.807657 8.355370 8.744847 8.444622 39 H 9.206349 9.654361 9.957145 10.338445 10.192670 40 H 8.290589 8.543192 8.221397 8.237804 8.248007 41 H 5.938924 6.356798 6.161803 6.096967 5.930132 42 H 4.315949 5.255401 5.274476 4.259532 2.958184 43 H 4.670287 5.864434 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450716 6.306154 5.207698 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126400 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297422 7.325422 9.051923 9.463189 10.891755 33 H 5.004955 6.456879 8.791502 8.601563 9.775759 34 H 2.958482 3.054345 4.257479 4.664556 6.008156 35 H 4.881887 5.286476 6.702417 6.299544 7.006686 36 H 1.085501 2.132697 4.487601 3.914778 4.949090 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298204 4.843574 2.718600 2.735295 2.162833 39 H 8.231053 6.870099 5.065385 4.654243 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406684 41 H 4.468933 3.733064 4.043130 2.677195 2.147317 42 H 2.751394 4.143583 6.477008 6.201740 7.348514 43 H 3.087604 4.117351 6.093127 6.141662 7.420874 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915168 13.234541 13.615049 12.741031 11.366011 33 H 11.059418 12.181480 12.161605 11.015841 9.766591 34 H 6.925897 8.205622 8.662936 7.960859 6.633938 35 H 8.109427 8.965371 8.854914 7.866332 6.879888 36 H 6.272927 7.337074 7.316472 6.227076 4.935406 37 H 2.908882 4.244456 5.283865 5.315223 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615430 9.730300 9.748851 8.657944 7.388625 43 H 8.523318 9.739231 9.983654 9.070146 7.753168 31 32 33 34 35 31 C 0.000000 32 H 15.027475 0.000000 33 H 13.451904 4.168915 0.000000 34 H 10.059042 5.528195 6.130971 0.000000 35 H 9.979451 7.856895 7.020304 4.186049 0.000000 36 H 8.635654 6.863082 4.858811 3.969498 5.130478 37 H 6.626119 9.746416 9.768513 4.951923 7.499800 38 H 4.586281 11.770458 11.275068 6.809485 8.467494 39 H 2.674206 14.048222 13.162655 8.982813 9.873104 40 H 2.674191 13.215125 11.196220 8.583160 8.042472 41 H 4.599868 10.737692 8.880629 6.245206 6.215614 42 H 11.057480 5.194263 2.568159 4.799965 6.248131 43 H 11.346138 4.809648 3.514649 4.755909 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626187 2.241154 0.000000 39 H 8.338173 4.694481 2.459337 0.000000 40 H 6.546327 6.338278 4.959182 4.301983 0.000000 41 H 4.127270 4.792600 4.296595 4.958214 2.482308 42 H 2.485813 7.482480 8.849645 10.700982 8.920983 43 H 3.241994 6.968884 8.559651 10.612470 9.504760 41 42 43 41 H 0.000000 42 H 6.565893 0.000000 43 H 7.118362 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277767 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3979262829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000037 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2916 957. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2814 1305. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000068 -0.000000111 -0.000001068 2 9 -0.000000115 0.000001343 -0.000000139 3 9 0.000000147 0.000001286 0.000001121 4 8 0.000000034 0.000001094 -0.000000877 5 1 0.000000151 0.000001232 -0.000000928 6 7 0.000000380 0.000002525 0.000000137 7 7 0.000000185 0.000001822 -0.000000564 8 7 0.000000375 0.000001664 -0.000000139 9 7 -0.000000094 -0.000000892 -0.000000060 10 7 -0.000000494 -0.000003710 0.000000647 11 6 0.000000328 0.000002427 -0.000000353 12 6 0.000000284 0.000002028 0.000000415 13 6 -0.000000058 0.000000997 0.000000088 14 6 0.000000273 0.000000604 -0.000000228 15 6 -0.000000120 0.000000884 0.000000401 16 6 0.000000182 0.000001043 -0.000000083 17 6 0.000000725 0.000001180 0.000000288 18 6 0.000000146 0.000001267 0.000000854 19 6 0.000000346 0.000001239 0.000001091 20 6 0.000000380 0.000001079 0.000000633 21 6 -0.000000140 0.000000286 -0.000000035 22 6 0.000000045 -0.000000155 -0.000000297 23 6 -0.000000231 -0.000000688 -0.000000924 24 6 -0.000000190 -0.000000958 -0.000000315 25 6 -0.000000252 -0.000001594 -0.000000194 26 6 -0.000000246 -0.000001964 -0.000000718 27 6 -0.000000360 -0.000002410 -0.000000284 28 6 -0.000000384 -0.000002746 0.000000210 29 6 -0.000000361 -0.000002314 0.000000719 30 6 -0.000000309 -0.000001938 0.000000360 31 6 -0.000000430 -0.000003251 0.000000417 32 1 0.000000408 0.000002829 -0.000000722 33 1 0.000000318 0.000001851 0.000000783 34 1 0.000000118 0.000001106 -0.000000610 35 1 0.000000214 0.000001197 0.000001100 36 1 0.000000039 0.000000035 0.000000440 37 1 -0.000000285 -0.000001108 -0.000001360 38 1 -0.000000338 -0.000001978 -0.000001063 39 1 -0.000000449 -0.000002904 -0.000000672 40 1 -0.000000291 -0.000002416 0.000001084 41 1 -0.000000173 -0.000001431 0.000000704 42 1 0.000000142 0.000000827 0.000000454 43 1 0.000000168 0.000000725 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000060 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= 2.05D-11 DEPred=-1.45D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.03905101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23616 0.76384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 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-0.00002 -0.00002 3.06663 D55 -2.48406 -0.00000 0.00000 -0.00001 -0.00001 -2.48407 D56 0.52024 0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22966 -0.00000 0.00000 -0.00003 -0.00002 1.22963 D58 -2.04923 -0.00000 0.00000 -0.00002 -0.00002 -2.04924 D59 -0.20643 -0.00000 0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74660 0.00000 -0.00000 0.00001 0.00001 2.74661 D74 -0.25213 0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11289 -0.00000 -0.00000 -0.00004 -0.00004 -0.11293 D76 3.01546 -0.00000 -0.00000 -0.00004 -0.00004 3.01542 D77 1.20665 0.00000 -0.00000 -0.00003 -0.00003 1.20662 D78 -1.94818 -0.00000 -0.00000 -0.00003 -0.00003 -1.94821 D79 -2.73018 0.00000 -0.00000 -0.00003 -0.00003 -2.73021 D80 0.39818 -0.00000 -0.00000 -0.00003 -0.00003 0.39815 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 0.00001 -0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05907 0.00000 0.00004 0.00000 0.00004 -3.05903 D86 0.08384 0.00000 0.00004 0.00000 0.00004 0.08388 D87 0.08877 0.00000 0.00004 0.00000 0.00004 0.08882 D88 -3.05150 0.00000 0.00004 -0.00000 0.00004 -3.05146 D89 -3.13539 -0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01192 -0.00000 0.00000 -0.00000 0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 0.00000 0.00001 -3.13098 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.780792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646304 5.301170 7.296623 2 9 0 -1.111845 7.921443 3.842675 3 9 0 3.888685 9.620258 3.883447 4 8 0 3.115059 5.624582 4.903693 5 1 0 3.257104 5.387646 3.965583 6 7 0 5.256366 7.457093 0.950235 7 7 0 4.349499 6.053180 2.457966 8 7 0 4.951254 7.088488 3.082108 9 7 0 2.054179 7.542688 8.479314 10 7 0 -0.390735 9.413256 15.446703 11 6 0 4.555723 6.320173 1.180937 12 6 0 5.483455 7.914703 2.169803 13 6 0 4.939468 7.173627 4.534506 14 6 0 3.539693 6.927057 5.063236 15 6 0 2.419468 8.005473 4.927338 16 6 0 1.063557 7.509391 4.595165 17 6 0 0.117154 8.360218 4.154956 18 6 0 0.345691 9.791539 4.256664 19 6 0 1.633338 10.180041 4.202784 20 6 0 2.658846 9.344523 4.365252 21 6 0 3.075370 7.577884 6.296565 22 6 0 2.296013 6.917897 7.364737 23 6 0 1.008614 5.522753 8.872122 24 6 0 1.323592 6.765068 9.351143 25 6 0 0.953259 7.318337 10.667592 26 6 0 0.296795 6.535709 11.627032 27 6 0 -0.052099 7.069631 12.857145 28 6 0 0.257855 8.404603 13.144288 29 6 0 0.916718 9.196124 12.197379 30 6 0 1.259941 8.651479 10.968996 31 6 0 -0.101445 8.963270 14.419640 32 1 0 4.187697 5.672912 0.398140 33 1 0 6.011205 8.818543 2.437668 34 1 0 0.834423 6.458591 4.722411 35 1 0 -0.485710 10.427520 4.555521 36 1 0 3.702614 8.371869 6.689586 37 1 0 0.444422 4.734135 9.347967 38 1 0 0.058269 5.498422 11.419089 39 1 0 -0.559634 6.460510 13.596455 40 1 0 1.154491 10.228828 12.426581 41 1 0 1.769684 9.255060 10.227680 42 1 0 5.325965 8.148594 4.820326 43 1 0 5.584697 6.391712 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944120 5.281377 0.000000 4 O 2.826295 4.926261 4.195811 0.000000 5 H 3.701078 5.052024 4.280262 0.977940 0.000000 6 N 7.612962 7.009704 3.892757 4.855217 4.167971 7 N 5.593333 5.935832 3.868900 2.772926 1.977162 8 N 5.646179 6.167127 2.860254 2.972004 2.558034 9 N 2.567007 5.627218 5.366909 4.194003 5.144415 10 N 9.353213 11.721731 12.331471 11.738811 12.701511 11 C 6.848700 6.462990 4.317297 4.051947 3.210960 12 C 6.916542 6.804155 2.896339 4.281134 3.816737 13 C 4.688317 6.136469 2.741172 2.421634 2.518680 14 C 3.349097 4.910741 2.960916 1.379206 1.911671 15 C 3.677574 3.695095 2.419884 2.480534 2.911980 16 C 3.537472 2.338462 3.597729 2.802919 3.116059 17 C 4.643936 1.341820 3.985708 4.126953 4.327971 18 C 5.576410 2.406877 3.566712 5.044955 5.287279 19 C 5.777143 3.573090 2.345619 4.841382 5.065563 20 C 5.095771 4.064032 1.349322 3.786292 4.021756 21 C 2.868061 4.865427 3.264340 2.399387 3.203693 22 C 1.743722 5.002551 4.686016 2.898317 3.849626 23 C 1.714043 5.961996 7.069034 4.493985 5.398896 24 C 2.543265 6.132844 6.680383 4.928476 5.885578 25 C 3.989074 7.155968 7.742105 6.384725 7.345216 26 C 4.700820 8.031235 9.076301 7.346839 8.293328 27 C 6.077124 9.116431 10.127327 8.681961 9.635340 28 C 6.764191 9.414326 10.021174 9.154209 10.116628 29 C 6.302410 8.691430 8.839341 8.413469 9.367197 30 C 4.985998 7.546043 7.619307 7.027906 7.980542 31 C 8.197742 10.676071 11.285572 10.585177 11.547824 32 H 7.361109 6.708641 5.274307 4.631727 3.697841 33 H 7.418471 7.315510 2.690374 4.966924 4.657322 34 H 2.936893 2.588789 4.475323 2.435105 2.754831 35 H 6.191817 2.679668 4.498744 6.012901 6.305317 36 H 3.745143 5.611310 3.076932 3.328997 4.065004 37 H 2.444190 6.548980 8.099267 5.260871 6.108053 38 H 4.422160 8.040040 9.404655 7.197935 8.111694 39 H 6.774816 9.878031 11.140651 9.474506 10.415000 40 H 7.130229 9.172990 8.990624 9.035306 9.972287 41 H 4.923370 7.130921 6.698719 6.582951 7.508873 42 H 5.270652 6.515581 2.260378 3.356441 3.554378 43 H 4.715433 6.956763 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142408 0.000000 10 N 15.680048 14.229097 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412549 12 C 1.322241 2.198673 1.340958 7.190846 14.595474 13 C 3.609401 2.432177 1.454939 4.901287 12.349213 14 C 4.488282 2.864764 2.437915 3.775626 11.377427 15 C 4.915899 3.692461 3.264304 3.600575 10.978895 16 C 5.555889 4.181577 4.192934 4.008622 11.112855 17 C 6.123509 5.110278 5.112418 4.808377 11.352110 18 C 6.363712 5.765511 5.467840 5.080062 11.220624 19 C 5.578517 5.239551 4.671422 5.041968 11.450351 20 C 4.687413 4.162809 3.462844 4.531858 11.493617 21 C 5.775342 4.322380 3.753823 2.410075 9.955275 22 C 7.085215 5.388965 5.041857 1.300434 8.874886 23 C 9.194637 7.251500 7.177757 2.308169 7.766551 24 C 9.301660 7.561666 7.250196 1.377874 6.863502 25 C 10.628406 8.974019 8.577666 2.459861 5.388405 26 C 11.808484 10.036384 9.746039 3.743065 4.831445 27 C 13.042409 11.337996 10.981132 4.881147 3.508998 28 C 13.212790 11.681961 11.180681 5.072638 2.595990 29 C 12.180107 10.794361 10.188610 4.225124 3.509229 30 C 10.852351 9.419880 8.847131 2.838793 4.832691 31 C 14.573934 13.090498 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168224 33 H 2.153088 3.226285 2.128824 7.333986 14.511151 34 H 5.897449 4.200932 4.476122 4.096021 11.191135 35 H 7.402227 6.849368 6.548333 5.492672 10.938720 36 H 6.015905 4.868407 4.027414 2.570604 9.722504 37 H 10.054412 8.028799 8.069418 3.351693 7.732157 38 H 11.851309 9.951087 9.796677 4.099385 5.634643 39 H 13.955140 12.179140 11.887630 5.847073 3.488646 40 H 12.498576 11.270199 10.563916 4.858570 3.489129 41 H 10.072767 8.790673 8.116380 2.463725 5.650720 42 H 3.932000 3.305297 2.070177 4.945696 12.132597 43 H 4.146392 2.796501 2.086430 5.127195 12.455658 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630264 4.123137 2.682665 1.560883 0.000000 16 C 5.026571 5.057881 3.890901 2.586398 1.481530 17 C 5.719044 5.739033 4.980640 3.820039 2.454193 18 C 6.263772 5.854410 5.294662 4.365485 2.817868 19 C 5.707054 4.907970 4.480967 3.867359 2.423163 20 C 4.783795 3.852635 3.153201 2.665936 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610820 6.175820 3.881168 2.616053 2.671887 23 C 8.507184 8.406349 6.082098 4.783936 4.869880 24 C 8.797549 8.378411 6.036678 4.829441 4.723304 25 C 10.196602 9.648355 7.316116 6.184784 5.964264 26 C 11.282988 10.873925 8.500899 7.331642 7.179962 27 C 12.574877 12.065479 9.705302 8.582909 8.358605 28 C 12.881703 12.164959 9.877305 8.846299 8.505889 29 C 11.953051 11.092764 8.887780 7.932507 7.518604 30 C 10.587882 9.788090 7.558150 6.561166 6.185746 31 C 14.280701 13.503670 11.239640 10.244332 9.867936 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080371 2.872472 4.071817 4.445236 34 H 5.138995 5.499961 4.171089 2.766606 2.224232 35 H 7.326265 6.901944 6.326202 5.358628 3.800608 36 H 5.939904 4.879430 2.758616 2.181522 2.210481 37 H 9.280015 9.329196 7.023245 5.722633 5.843323 38 H 11.212588 10.991831 8.604064 7.386352 7.348701 39 H 13.428762 13.007767 10.623916 9.478291 9.295997 40 H 12.381860 11.370866 9.270661 8.414852 7.923517 41 H 9.910557 8.973185 6.840477 5.934983 5.484279 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734914 4.063571 3.637938 2.650373 22 C 3.088582 4.138890 4.660653 4.591150 3.875187 23 C 4.716154 5.576519 6.321744 6.624449 6.135232 24 C 4.820888 5.567796 6.005792 6.185756 5.770234 25 C 6.076433 6.648234 6.898251 7.102506 6.836223 26 C 7.140247 7.693701 8.057614 8.377766 8.136472 27 C 8.348556 8.798997 9.029689 9.349508 9.199816 28 C 8.633543 8.990543 8.995619 9.219253 9.149846 29 C 7.788471 8.125184 7.983454 8.086728 8.024914 30 C 6.478321 6.915341 6.869570 6.946765 6.785770 31 C 9.999564 10.284706 10.206470 10.434277 10.433373 32 H 5.545082 6.156671 6.827321 6.427619 5.617481 33 H 5.554089 6.156215 6.029388 4.912742 3.902633 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382179 3.706152 2.727276 37 H 5.538456 6.342156 7.176938 7.585797 7.140504 38 H 7.184743 7.807751 8.355465 8.744910 8.444650 39 H 9.206417 9.654473 9.957262 10.338525 10.192706 40 H 8.290638 8.543275 8.221491 8.237870 8.248036 41 H 5.938956 6.356853 6.161867 6.097012 5.930150 42 H 4.315947 5.255399 5.274477 4.259534 2.958186 43 H 4.670285 5.864430 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020314 2.507307 1.401419 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774781 2.485969 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297429 7.325431 9.051932 9.463201 10.891770 33 H 5.004943 6.456866 8.791493 8.601548 9.775740 34 H 2.958483 3.054357 4.257492 4.664587 6.008199 35 H 4.881901 5.286505 6.702447 6.299613 7.006787 36 H 1.085501 2.132696 4.487601 3.914773 4.949082 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298199 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899373 4.635142 3.406684 41 H 4.468937 3.733068 4.043128 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201729 7.348497 43 H 3.087605 4.117347 6.093126 6.141645 7.420847 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915182 13.234557 13.615068 12.741050 11.366029 33 H 11.059395 12.181455 12.161583 11.015821 9.766574 34 H 6.925950 8.205680 8.662991 7.960905 6.633976 35 H 8.109549 8.965512 8.855055 7.866456 6.879991 36 H 6.272915 7.337062 7.316462 6.227070 4.935401 37 H 2.908883 4.244456 5.283862 5.315220 4.317220 38 H 1.084481 2.132811 3.385563 3.875006 3.404169 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615405 9.730272 9.748827 8.657926 7.388612 43 H 8.523279 9.739187 9.983615 9.070118 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059101 5.528206 6.130946 0.000000 35 H 9.979605 7.856899 7.020258 4.186049 0.000000 36 H 8.635644 6.863087 4.858798 3.969500 5.130496 37 H 6.626117 9.746425 9.768505 4.951930 7.499821 38 H 4.586282 11.770469 11.275043 6.809540 8.467614 39 H 2.674206 14.048238 13.162628 8.982876 9.873253 40 H 2.674191 13.215147 11.196203 8.583202 8.042594 41 H 4.599868 10.737711 8.880616 6.245234 6.215695 42 H 11.057455 5.194264 2.568160 4.799963 6.248136 43 H 11.346095 4.809640 3.514662 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626172 2.241160 0.000000 39 H 8.338159 4.694481 2.459337 0.000000 40 H 6.546322 6.338274 4.959182 4.301983 0.000000 41 H 4.127270 4.792597 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849617 10.700951 8.920969 43 H 3.241993 6.968887 8.559606 10.612420 9.504736 41 42 43 41 H 0.000000 42 H 6.565888 0.000000 43 H 7.118352 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961900187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000071 0.000044 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3291 2644. 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 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000069 -0.000000145 -0.000001071 2 9 0.000000371 0.000001530 -0.000000075 3 9 0.000000379 0.000001281 0.000000940 4 8 0.000000081 0.000000694 -0.000000731 5 1 0.000000118 0.000001293 -0.000000871 6 7 0.000000366 0.000002518 0.000000222 7 7 0.000000254 0.000001928 -0.000000552 8 7 0.000000130 0.000001627 0.000000072 9 7 -0.000000077 -0.000000581 -0.000000092 10 7 -0.000000522 -0.000003690 0.000000660 11 6 0.000000361 0.000002441 -0.000000493 12 6 0.000000374 0.000002032 0.000000296 13 6 0.000000272 0.000000927 -0.000000005 14 6 -0.000000049 0.000000928 -0.000000214 15 6 0.000000335 0.000000804 0.000000047 16 6 0.000000119 0.000001097 -0.000000108 17 6 -0.000000035 0.000001299 0.000000246 18 6 0.000000308 0.000001227 0.000000863 19 6 0.000000113 0.000001204 0.000001112 20 6 0.000000126 0.000001103 0.000000952 21 6 0.000000103 0.000000202 0.000000051 22 6 -0.000000079 -0.000000189 -0.000000253 23 6 -0.000000193 -0.000000988 -0.000001016 24 6 -0.000000182 -0.000001092 -0.000000496 25 6 -0.000000267 -0.000001669 -0.000000203 26 6 -0.000000441 -0.000002104 -0.000000442 27 6 -0.000000416 -0.000002630 -0.000000427 28 6 -0.000000395 -0.000002646 0.000000325 29 6 -0.000000274 -0.000002329 0.000000595 30 6 -0.000000171 -0.000001557 0.000000484 31 6 -0.000000400 -0.000003300 0.000000328 32 1 0.000000322 0.000002822 -0.000000704 33 1 0.000000339 0.000001859 0.000000805 34 1 0.000000112 0.000000994 -0.000000572 35 1 0.000000261 0.000001075 0.000001066 36 1 0.000000034 0.000000030 0.000000442 37 1 -0.000000231 -0.000000980 -0.000001375 38 1 -0.000000365 -0.000001908 -0.000001066 39 1 -0.000000475 -0.000002867 -0.000000695 40 1 -0.000000270 -0.000002407 0.000001097 41 1 -0.000000168 -0.000001473 0.000000721 42 1 0.000000169 0.000000831 0.000000447 43 1 0.000000031 0.000000811 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.05D-11 DEPred=-2.78D-11 R= 3.76D-01 Trust test= 3.76D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.17776026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67572 0.32428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 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0.00000 0.00000 0.00001 3.06664 D55 -2.48407 -0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 -0.00000 0.00000 -0.00000 0.00000 0.52024 D57 1.22963 0.00000 0.00001 0.00000 0.00001 1.22964 D58 -2.04924 0.00000 0.00001 0.00000 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 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-0.00000 0.01192 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.076905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646334 5.301159 7.296631 2 9 0 -1.111848 7.921447 3.842710 3 9 0 3.888684 9.620255 3.883438 4 8 0 3.115066 5.624579 4.903693 5 1 0 3.257102 5.387646 3.965581 6 7 0 5.256356 7.457095 0.950226 7 7 0 4.349482 6.053187 2.457958 8 7 0 4.951250 7.088489 3.082099 9 7 0 2.054186 7.542686 8.479313 10 7 0 -0.390767 9.413268 15.446684 11 6 0 4.555704 6.320181 1.180929 12 6 0 5.483455 7.914700 2.169793 13 6 0 4.939473 7.173625 4.534497 14 6 0 3.539700 6.927055 5.063234 15 6 0 2.419475 8.005470 4.927343 16 6 0 1.063560 7.509390 4.595180 17 6 0 0.117154 8.360219 4.154982 18 6 0 0.345694 9.791540 4.256693 19 6 0 1.633341 10.180040 4.202803 20 6 0 2.658850 9.344521 4.365258 21 6 0 3.075383 7.577880 6.296567 22 6 0 2.296028 6.917892 7.364740 23 6 0 1.008638 5.522743 8.872127 24 6 0 1.323603 6.765064 9.351144 25 6 0 0.953261 7.318336 10.667589 26 6 0 0.296787 6.535712 11.627025 27 6 0 -0.052116 7.069637 12.857134 28 6 0 0.257840 8.404609 13.144277 29 6 0 0.916713 9.196127 12.197372 30 6 0 1.259945 8.651478 10.968993 31 6 0 -0.101470 8.963279 14.419624 32 1 0 4.187668 5.672925 0.398132 33 1 0 6.011215 8.818535 2.437658 34 1 0 0.834427 6.458590 4.722424 35 1 0 -0.485704 10.427521 4.555560 36 1 0 3.702628 8.371864 6.689586 37 1 0 0.444452 4.734122 9.347975 38 1 0 0.058257 5.498426 11.419081 39 1 0 -0.559660 6.460519 13.596441 40 1 0 1.154487 10.228830 12.426574 41 1 0 1.769695 9.255056 10.227680 42 1 0 5.325971 8.148592 4.820317 43 1 0 5.584703 6.391710 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826291 4.926265 4.195811 0.000000 5 H 3.701074 5.052026 4.280259 0.977940 0.000000 6 N 7.612961 7.009715 3.892752 4.855219 4.167974 7 N 5.593328 5.935828 3.868888 2.772925 1.977161 8 N 5.646176 6.167131 2.860250 2.972005 2.558035 9 N 2.567007 5.627195 5.366911 4.194003 5.144413 10 N 9.353213 11.721677 12.331472 11.738811 12.701508 11 C 6.848697 6.462992 4.317286 4.051947 3.210962 12 C 6.916542 6.804169 2.896341 4.281137 3.816740 13 C 4.688313 6.136472 2.741173 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677577 3.695095 2.419884 2.480535 2.911977 16 C 3.537477 2.338462 3.597728 2.802921 3.116058 17 C 4.643942 1.341820 3.985707 4.126956 4.327971 18 C 5.576415 2.406877 3.566712 5.044957 5.287279 19 C 5.777146 3.573089 2.345619 4.841383 5.065562 20 C 5.095774 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865425 3.264344 2.399387 3.203692 22 C 1.743722 5.002543 4.686019 2.898315 3.849623 23 C 1.714043 5.961987 7.069037 4.493982 5.398892 24 C 2.543265 6.132821 6.680386 4.928475 5.885575 25 C 3.989074 7.155934 7.742108 6.384724 7.345213 26 C 4.700820 8.031194 9.076302 7.346839 8.293326 27 C 6.077124 9.116384 10.127328 8.681961 9.635338 28 C 6.764191 9.414279 10.021175 9.154208 10.116625 29 C 6.302411 8.691389 8.839343 8.413468 9.367194 30 C 4.985998 7.546009 7.619309 7.027905 7.980540 31 C 8.197742 10.676019 11.285572 10.585176 11.547821 32 H 7.361105 6.708639 5.274293 4.631727 3.697841 33 H 7.418473 7.315529 2.690385 4.966928 4.657326 34 H 2.936899 2.588790 4.475322 2.435107 2.754830 35 H 6.191821 2.679668 4.498744 6.012902 6.305316 36 H 3.745141 5.611307 3.076940 3.328997 4.065004 37 H 2.444189 6.548973 8.099270 5.260867 6.108049 38 H 4.422160 8.039999 9.404656 7.197935 8.111692 39 H 6.774816 9.877980 11.140651 9.474506 10.414998 40 H 7.130229 9.172950 8.990626 9.035305 9.972284 41 H 4.923370 7.130894 6.698723 6.582949 7.508870 42 H 5.270648 6.515583 2.260382 3.356441 3.554379 43 H 4.715426 6.956765 3.797977 2.586352 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613903 6.142409 0.000000 10 N 15.680048 14.229094 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412545 12 C 1.322241 2.198673 1.340958 7.190850 14.595479 13 C 3.609401 2.432177 1.454939 4.901291 12.349222 14 C 4.488283 2.864761 2.437915 3.775626 11.377428 15 C 4.915900 3.692452 3.264302 3.600569 10.978884 16 C 5.555894 4.181570 4.192935 4.008608 11.112829 17 C 6.123520 5.110273 5.112422 4.808356 11.352067 18 C 6.363722 5.765505 5.467843 5.080040 11.220577 19 C 5.578524 5.239544 4.671422 5.041953 11.450319 20 C 4.687415 4.162800 3.462842 4.531852 11.493603 21 C 5.775344 4.322376 3.753822 2.410076 9.955275 22 C 7.085215 5.388961 5.041857 1.300434 8.874885 23 C 9.194637 7.251495 7.177756 2.308169 7.766551 24 C 9.301660 7.561662 7.250197 1.377874 6.863502 25 C 10.628406 8.974015 8.577668 2.459861 5.388405 26 C 11.808485 10.036382 9.746043 3.743065 4.831445 27 C 13.042410 11.337993 10.981135 4.881147 3.508997 28 C 13.212790 11.681958 11.180684 5.072638 2.595990 29 C 12.180108 10.794357 10.188612 4.225124 3.509229 30 C 10.852352 9.419876 8.847133 2.838792 4.832690 31 C 14.573935 13.090495 12.553258 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168214 33 H 2.153088 3.226285 2.128824 7.333994 14.511162 34 H 5.897453 4.200925 4.476122 4.096009 11.191111 35 H 7.402238 6.849362 6.548335 5.492645 10.938661 36 H 6.015906 4.868404 4.027415 2.570607 9.722509 37 H 10.054412 8.028794 8.069416 3.351693 7.732157 38 H 11.851310 9.951086 9.796681 4.099386 5.634642 39 H 13.955141 12.179138 11.887634 5.847074 3.488646 40 H 12.498576 11.270195 10.563918 4.858569 3.489129 41 H 10.072767 8.790668 8.116380 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132608 43 H 4.146391 2.796505 2.086430 5.127203 12.455674 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622931 1.516484 0.000000 15 C 4.630258 4.123141 2.682664 1.560882 0.000000 16 C 5.026569 5.057889 3.890902 2.586398 1.481530 17 C 5.719044 5.739045 4.980641 3.820039 2.454194 18 C 6.263772 5.854423 5.294663 4.365485 2.817868 19 C 5.707052 4.907980 4.480966 3.867358 2.423163 20 C 4.783789 3.852641 3.153200 2.665935 1.471834 21 C 5.472011 4.789835 2.596755 1.469787 1.577284 22 C 6.610818 6.175823 3.881169 2.616053 2.671885 23 C 8.507180 8.406350 6.082097 4.783935 4.869879 24 C 8.797546 8.378415 6.036681 4.829441 4.723300 25 C 10.196598 9.648359 7.316121 6.184784 5.964257 26 C 11.282985 10.873931 8.500907 7.331643 7.179954 27 C 12.574874 12.065485 9.705310 8.582910 8.358596 28 C 12.881699 12.164964 9.877313 8.846300 8.505879 29 C 11.953047 11.092769 8.887787 7.932507 7.518595 30 C 10.587878 9.788094 7.558155 6.561166 6.185739 31 C 14.280696 13.503675 11.239648 10.244333 9.867926 32 H 1.080353 3.137420 4.463948 4.874000 5.392682 33 H 3.152722 1.080371 2.872472 4.071822 4.445245 34 H 5.138993 5.499967 4.171090 2.766607 2.224232 35 H 7.326266 6.901957 6.326201 5.358626 3.800607 36 H 5.939903 4.879433 2.758617 2.181523 2.210482 37 H 9.280011 9.329197 7.023243 5.722632 5.843323 38 H 11.212586 10.991837 8.604072 7.386354 7.348693 39 H 13.428759 13.007773 10.623926 9.478292 9.295987 40 H 12.381855 11.370871 9.270667 8.414852 7.923509 41 H 9.910552 8.973188 6.840480 5.934982 5.484273 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901815 3.166324 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138882 4.660645 4.591145 3.875185 23 C 4.716149 5.576511 6.321737 6.624444 6.135231 24 C 4.820875 5.567776 6.005771 6.185743 5.770229 25 C 6.076415 6.648206 6.898221 7.102487 6.836215 26 C 7.140227 7.693667 8.057580 8.377743 8.136462 27 C 8.348533 8.798960 9.029650 9.349482 9.199804 28 C 8.633520 8.990505 8.995579 9.219225 9.149834 29 C 7.788451 8.125150 7.983417 8.086703 8.024903 30 C 6.478304 6.915312 6.869538 6.946744 6.785761 31 C 9.999540 10.284666 10.206426 10.434247 10.433359 32 H 5.545075 6.156667 6.827316 6.427612 5.617472 33 H 5.554102 6.156233 6.029407 4.912760 3.902647 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382175 3.706149 2.727276 37 H 5.538453 6.342150 7.176933 7.585794 7.140504 38 H 7.184723 7.807718 8.355432 8.744888 8.444641 39 H 9.206393 9.654433 9.957221 10.338497 10.192694 40 H 8.290618 8.543242 8.221454 8.237845 8.248026 41 H 5.938942 6.356830 6.161840 6.096994 5.930143 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297425 7.325426 9.051927 9.463195 10.891763 33 H 5.004948 6.456872 8.791497 8.601554 9.775748 34 H 2.958483 3.054352 4.257487 4.664575 6.008183 35 H 4.881896 5.286494 6.702437 6.299588 7.006750 36 H 1.085501 2.132696 4.487601 3.914775 4.949086 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231051 6.870097 5.065384 4.654242 3.406311 40 H 6.949415 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477006 6.201733 7.348503 43 H 3.087604 4.117348 6.093126 6.141651 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915175 13.234549 13.615060 12.741042 11.366021 33 H 11.059405 12.181465 12.161593 11.015831 9.766583 34 H 6.925931 8.205659 8.662970 7.960887 6.633961 35 H 8.109506 8.965462 8.855003 7.866409 6.879951 36 H 6.272919 7.337067 7.316466 6.227073 4.935403 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615414 9.730282 9.748836 8.657934 7.388618 43 H 8.523292 9.739202 9.983630 9.070129 7.753155 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451891 4.168915 0.000000 34 H 10.059078 5.528200 6.130957 0.000000 35 H 9.979549 7.856895 7.020278 4.186049 0.000000 36 H 8.635648 6.863084 4.858804 3.969499 5.130489 37 H 6.626117 9.746420 9.768508 4.951927 7.499814 38 H 4.586282 11.770463 11.275052 6.809521 8.467573 39 H 2.674206 14.048230 13.162639 8.982853 9.873201 40 H 2.674191 13.215138 11.196212 8.583185 8.042547 41 H 4.599868 10.737703 8.880624 6.245221 6.215661 42 H 11.057465 5.194264 2.568160 4.799964 6.248134 43 H 11.346111 4.809643 3.514656 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626177 2.241158 0.000000 39 H 8.338164 4.694481 2.459337 0.000000 40 H 6.546325 6.338275 4.959182 4.301983 0.000000 41 H 4.127271 4.792598 4.296595 4.958214 2.482307 42 H 2.485811 7.482480 8.849626 10.700962 8.920976 43 H 3.241993 6.968885 8.559620 10.612437 9.504747 41 42 43 41 H 0.000000 42 H 6.565892 0.000000 43 H 7.118358 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968928899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3401 2662. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000146 -0.000000156 -0.000001083 2 9 0.000000161 0.000001431 -0.000000091 3 9 0.000000268 0.000001307 0.000001049 4 8 0.000000049 0.000000885 -0.000000811 5 1 0.000000146 0.000001258 -0.000000919 6 7 0.000000377 0.000002545 0.000000148 7 7 0.000000305 0.000001835 -0.000000551 8 7 0.000000232 0.000001647 -0.000000037 9 7 -0.000000054 -0.000000771 0.000000051 10 7 -0.000000440 -0.000003730 0.000000625 11 6 0.000000367 0.000002459 -0.000000407 12 6 0.000000258 0.000002027 0.000000339 13 6 0.000000130 0.000000973 -0.000000005 14 6 0.000000125 0.000000756 -0.000000176 15 6 0.000000039 0.000000879 0.000000241 16 6 0.000000167 0.000001048 -0.000000069 17 6 0.000000295 0.000001273 0.000000193 18 6 0.000000201 0.000001220 0.000000828 19 6 0.000000301 0.000001225 0.000001099 20 6 0.000000236 0.000001085 0.000000794 21 6 0.000000035 0.000000250 0.000000058 22 6 -0.000000070 -0.000000175 -0.000000290 23 6 -0.000000216 -0.000000789 -0.000000971 24 6 -0.000000174 -0.000000997 -0.000000398 25 6 -0.000000270 -0.000001627 -0.000000198 26 6 -0.000000288 -0.000001998 -0.000000679 27 6 -0.000000418 -0.000002733 -0.000000411 28 6 -0.000000342 -0.000002741 0.000000151 29 6 -0.000000215 -0.000002212 0.000000499 30 6 -0.000000264 -0.000001862 0.000000358 31 6 -0.000000564 -0.000003123 0.000000724 32 1 0.000000403 0.000002801 -0.000000712 33 1 0.000000298 0.000001870 0.000000792 34 1 0.000000111 0.000001023 -0.000000582 35 1 0.000000227 0.000001141 0.000001062 36 1 0.000000041 0.000000052 0.000000444 37 1 -0.000000258 -0.000001029 -0.000001384 38 1 -0.000000355 -0.000001917 -0.000001045 39 1 -0.000000465 -0.000002882 -0.000000633 40 1 -0.000000284 -0.000002388 0.000001127 41 1 -0.000000191 -0.000001448 0.000000721 42 1 0.000000148 0.000000826 0.000000454 43 1 0.000000095 0.000000761 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000061 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= -3.77D-11 DEPred=-7.08D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.79126319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48126 0.51874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 0.00000 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 -0.00000 -0.00001 -0.00002 -0.00003 -0.11294 D76 3.01544 -0.00000 -0.00001 -0.00002 -0.00003 3.01541 D77 1.20663 -0.00000 -0.00001 -0.00002 -0.00002 1.20661 D78 -1.94820 -0.00000 -0.00001 -0.00002 -0.00002 -1.94822 D79 -2.73019 -0.00000 -0.00001 -0.00001 -0.00002 -2.73021 D80 0.39816 -0.00000 -0.00001 -0.00001 -0.00002 0.39814 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05904 0.00000 0.00001 -0.00000 0.00000 -3.05904 D86 0.08386 0.00000 0.00001 -0.00000 0.00000 0.08387 D87 0.08880 0.00000 0.00001 -0.00000 0.00000 0.08880 D88 -3.05148 -0.00000 0.00001 -0.00001 0.00000 -3.05147 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 0.00000 -0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 0.00000 0.00000 -0.00000 0.00000 -3.13098 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.882655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646289 5.301179 7.296617 2 9 0 -1.111844 7.921429 3.842648 3 9 0 3.888681 9.620262 3.883449 4 8 0 3.115060 5.624585 4.903698 5 1 0 3.257112 5.387645 3.965590 6 7 0 5.256370 7.457092 0.950242 7 7 0 4.349513 6.053175 2.457975 8 7 0 4.951257 7.088491 3.082115 9 7 0 2.054172 7.542693 8.479314 10 7 0 -0.390706 9.413245 15.446719 11 6 0 4.555738 6.320166 1.180946 12 6 0 5.483452 7.914708 2.169808 13 6 0 4.939466 7.173634 4.534512 14 6 0 3.539690 6.927062 5.063238 15 6 0 2.419461 8.005475 4.927333 16 6 0 1.063554 7.509387 4.595155 17 6 0 0.117151 8.360209 4.154936 18 6 0 0.345683 9.791531 4.256640 19 6 0 1.633329 10.180038 4.202768 20 6 0 2.658839 9.344524 4.365245 21 6 0 3.075360 7.577891 6.296564 22 6 0 2.296002 6.917904 7.364735 23 6 0 1.008602 5.522759 8.872118 24 6 0 1.323584 6.765073 9.351142 25 6 0 0.953257 7.318338 10.667594 26 6 0 0.296782 6.535713 11.627029 27 6 0 -0.052104 7.069632 12.857145 28 6 0 0.257868 8.404598 13.144297 29 6 0 0.916741 9.196117 12.197393 30 6 0 1.259957 8.651475 10.969006 31 6 0 -0.101424 8.963262 14.419653 32 1 0 4.187720 5.672898 0.398150 33 1 0 6.011193 8.818554 2.437672 34 1 0 0.834423 6.458587 4.722403 35 1 0 -0.485723 10.427511 4.555488 36 1 0 3.702600 8.371879 6.689584 37 1 0 0.444409 4.734142 9.347962 38 1 0 0.058241 5.498431 11.419079 39 1 0 -0.559648 6.460513 13.596452 40 1 0 1.154528 10.228816 12.426602 41 1 0 1.769708 9.255054 10.227695 42 1 0 5.325959 8.148603 4.820331 43 1 0 5.584696 6.391722 4.943957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944117 5.281377 0.000000 4 O 2.826295 4.926260 4.195811 0.000000 5 H 3.701077 5.052025 4.280265 0.977940 0.000000 6 N 7.612959 7.009692 3.892760 4.855215 4.167969 7 N 5.593333 5.935833 3.868908 2.772927 1.977162 8 N 5.646178 6.167121 2.860256 2.972004 2.558033 9 N 2.567007 5.627235 5.366907 4.194002 5.144415 10 N 9.353213 11.721776 12.331474 11.738809 12.701510 11 C 6.848698 6.462986 4.317304 4.051946 3.210960 12 C 6.916540 6.804143 2.896338 4.281133 3.816735 13 C 4.688319 6.136467 2.741171 2.421634 2.518679 14 C 3.349097 4.910741 2.960916 1.379206 1.911671 15 C 3.677570 3.695095 2.419884 2.480535 2.911982 16 C 3.537466 2.338462 3.597730 2.802919 3.116061 17 C 4.643930 1.341820 3.985709 4.126953 4.327972 18 C 5.576406 2.406877 3.566712 5.044955 5.287281 19 C 5.777139 3.573090 2.345619 4.841382 5.065565 20 C 5.095767 4.064032 1.349323 3.786293 4.021759 21 C 2.868060 4.865429 3.264337 2.399386 3.203693 22 C 1.743722 5.002557 4.686013 2.898316 3.849625 23 C 1.714043 5.962003 7.069031 4.493984 5.398896 24 C 2.543265 6.132861 6.680382 4.928474 5.885577 25 C 3.989074 7.155994 7.742105 6.384723 7.345215 26 C 4.700820 8.031253 9.076300 7.346837 8.293327 27 C 6.077124 9.116456 10.127326 8.681959 9.635339 28 C 6.764191 9.414364 10.021175 9.154206 10.116627 29 C 6.302411 8.691476 8.839344 8.413467 9.367197 30 C 4.985998 7.546084 7.619309 7.027904 7.980542 31 C 8.197742 10.676113 11.285574 10.585174 11.547823 32 H 7.361107 6.708639 5.274316 4.631727 3.697841 33 H 7.418468 7.315494 2.690365 4.966922 4.657320 34 H 2.936886 2.588789 4.475324 2.435105 2.754833 35 H 6.191813 2.679667 4.498744 6.012902 6.305319 36 H 3.745144 5.611312 3.076928 3.328996 4.065004 37 H 2.444189 6.548985 8.099265 5.260870 6.108052 38 H 4.422160 8.040045 9.404652 7.197933 8.111693 39 H 6.774816 9.878051 11.140650 9.474504 10.414999 40 H 7.130230 9.173044 8.990628 9.035303 9.972287 41 H 4.923370 7.130969 6.698722 6.582949 7.508873 42 H 5.270654 6.515580 2.260376 3.356441 3.554377 43 H 4.715437 6.956761 3.797975 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613907 6.142406 0.000000 10 N 15.680047 14.229097 13.668375 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412551 12 C 1.322241 2.198673 1.340958 7.190843 14.595469 13 C 3.609401 2.432176 1.454939 4.901284 12.349205 14 C 4.488281 2.864766 2.437915 3.775625 11.377425 15 C 4.915896 3.692465 3.264303 3.600580 10.978905 16 C 5.555883 4.181580 4.192931 4.008632 11.112876 17 C 6.123500 5.110280 5.112415 4.808392 11.352144 18 C 6.363704 5.765514 5.467837 5.080077 11.220662 19 C 5.578511 5.239556 4.671420 5.041979 11.450377 20 C 4.687411 4.162815 3.462843 4.531863 11.493629 21 C 5.775341 4.322382 3.753822 2.410075 9.955274 22 C 7.085212 5.388966 5.041856 1.300434 8.874886 23 C 9.194635 7.251500 7.177756 2.308169 7.766551 24 C 9.301658 7.561666 7.250194 1.377874 6.863502 25 C 10.628404 8.974020 8.577664 2.459861 5.388405 26 C 11.808482 10.036384 9.746038 3.743065 4.831445 27 C 13.042407 11.337996 10.981129 4.881147 3.508998 28 C 13.212789 11.681961 11.180677 5.072638 2.595990 29 C 12.180107 10.794362 10.188606 4.225124 3.509229 30 C 10.852351 9.419881 8.847127 2.838792 4.832691 31 C 14.573934 13.090499 12.553251 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168228 33 H 2.153088 3.226285 2.128824 7.333981 14.511144 34 H 5.897443 4.200934 4.476120 4.096030 11.191153 35 H 7.402217 6.849370 6.548330 5.492691 10.938770 36 H 6.015903 4.868408 4.027414 2.570602 9.722500 37 H 10.054409 8.028798 8.069417 3.351693 7.732157 38 H 11.851306 9.951087 9.796676 4.099386 5.634643 39 H 13.955138 12.179140 11.887628 5.847073 3.488647 40 H 12.498576 11.270200 10.563911 4.858569 3.489129 41 H 10.072766 8.790674 8.116376 2.463724 5.650720 42 H 3.932000 3.305297 2.070177 4.945693 12.132589 43 H 4.146393 2.796497 2.086429 5.127190 12.455643 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630265 4.123132 2.682665 1.560883 0.000000 16 C 5.026571 5.057874 3.890900 2.586398 1.481530 17 C 5.719042 5.739023 4.980638 3.820038 2.454193 18 C 6.263771 5.854400 5.294661 4.365485 2.817868 19 C 5.707056 4.907962 4.480967 3.867360 2.423164 20 C 4.783798 3.852630 3.153201 2.665936 1.471834 21 C 5.472014 4.789829 2.596756 1.469787 1.577284 22 C 6.610820 6.175818 3.881168 2.616053 2.671888 23 C 8.507182 8.406346 6.082097 4.783936 4.869880 24 C 8.797549 8.378408 6.036676 4.829440 4.723308 25 C 10.196602 9.648351 7.316112 6.184783 5.964269 26 C 11.282988 10.873923 8.500897 7.331641 7.179965 27 C 12.574877 12.065476 9.705298 8.582908 8.358610 28 C 12.881705 12.164955 9.877299 8.846298 8.505897 29 C 11.953053 11.092759 8.887772 7.932505 7.518615 30 C 10.587884 9.788086 7.558142 6.561165 6.185757 31 C 14.280702 13.503666 11.239632 10.244331 9.867946 32 H 1.080353 3.137420 4.463947 4.874004 5.392694 33 H 3.152722 1.080371 2.872473 4.071814 4.445227 34 H 5.138994 5.499955 4.171089 2.766606 2.224232 35 H 7.326264 6.901934 6.326202 5.358629 3.800609 36 H 5.939904 4.879428 2.758616 2.181522 2.210481 37 H 9.280013 9.329194 7.023245 5.722633 5.843322 38 H 11.212586 10.991830 8.604064 7.386352 7.348701 39 H 13.428762 13.007764 10.623914 9.478290 9.296000 40 H 12.381863 11.370861 9.270651 8.414850 7.923530 41 H 9.910559 8.973180 6.840468 5.934981 5.484292 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901810 3.166329 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734915 4.063573 3.637940 2.650372 22 C 3.088585 4.138895 4.660658 4.591154 3.875187 23 C 4.716156 5.576523 6.321749 6.624451 6.135231 24 C 4.820896 5.567810 6.005805 6.185765 5.770238 25 C 6.076445 6.648254 6.898273 7.102521 6.836230 26 C 7.140255 7.693714 8.057629 8.377775 8.136475 27 C 8.348567 8.799016 9.029710 9.349522 9.199821 28 C 8.633561 8.990572 8.995652 9.219275 9.149856 29 C 7.788494 8.125220 7.983495 8.086757 8.024928 30 C 6.478343 6.915374 6.869606 6.946790 6.785783 31 C 9.999584 10.284739 10.206506 10.434302 10.433385 32 H 5.545083 6.156672 6.827322 6.427623 5.617486 33 H 5.554078 6.156200 6.029372 4.912728 3.902622 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390902 4.382182 3.706154 2.727275 37 H 5.538457 6.342159 7.176942 7.585799 7.140503 38 H 7.184744 7.807754 8.355469 8.744913 8.444650 39 H 9.206426 9.654487 9.957279 10.338535 10.192711 40 H 8.290665 8.543319 8.221540 8.237905 8.248054 41 H 5.938982 6.356893 6.161911 6.097043 5.930166 42 H 4.315947 5.255398 5.274477 4.259534 2.958186 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297430 7.325431 9.051931 9.463202 10.891772 33 H 5.004938 6.456862 8.791489 8.601543 9.775734 34 H 2.958484 3.054359 4.257493 4.664595 6.008211 35 H 4.881905 5.286512 6.702454 6.299631 7.006816 36 H 1.085501 2.132695 4.487601 3.914771 4.949080 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201727 7.348493 43 H 3.087605 4.117346 6.093126 6.141640 7.420839 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915182 13.234558 13.615072 12.741056 11.366033 33 H 11.059391 12.181450 12.161576 11.015813 9.766567 34 H 6.925956 8.205690 8.663007 7.960925 6.633995 35 H 8.109569 8.965540 8.855098 7.866508 6.880038 36 H 6.272915 7.337061 7.316458 6.227064 4.935395 37 H 2.908883 4.244456 5.283863 5.315221 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615403 9.730269 9.748820 8.657917 7.388603 43 H 8.523275 9.739180 9.983604 9.070102 7.753132 31 32 33 34 35 31 C 0.000000 32 H 15.027501 0.000000 33 H 13.451873 4.168915 0.000000 34 H 10.059118 5.528207 6.130937 0.000000 35 H 9.979652 7.856899 7.020242 4.186049 0.000000 36 H 8.635640 6.863088 4.858794 3.969500 5.130501 37 H 6.626117 9.746424 9.768502 4.951931 7.499827 38 H 4.586282 11.770468 11.275040 6.809540 8.467622 39 H 2.674206 14.048239 13.162624 8.982883 9.873276 40 H 2.674191 13.215153 11.196193 8.583226 8.042657 41 H 4.599868 10.737717 8.880607 6.245256 6.215751 42 H 11.057447 5.194265 2.568160 4.799963 6.248137 43 H 11.346082 4.809637 3.514666 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626173 2.241158 0.000000 39 H 8.338159 4.694481 2.459337 0.000000 40 H 6.546316 6.338275 4.959182 4.301983 0.000000 41 H 4.127262 4.792598 4.296595 4.958214 2.482308 42 H 2.485811 7.482481 8.849618 10.700949 8.920957 43 H 3.241993 6.968887 8.559607 10.612415 9.504717 41 42 43 41 H 0.000000 42 H 6.565877 0.000000 43 H 7.118334 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277742 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3958335164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000030 0.000016 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2012 748. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000149 -0.000001043 2 9 0.000000255 0.000001480 -0.000000047 3 9 0.000000255 0.000001273 0.000000992 4 8 0.000000083 0.000000751 -0.000000811 5 1 0.000000098 0.000001291 -0.000000887 6 7 0.000000382 0.000002518 0.000000167 7 7 0.000000222 0.000001930 -0.000000542 8 7 0.000000219 0.000001574 -0.000000037 9 7 -0.000000119 -0.000000647 0.000000000 10 7 -0.000000529 -0.000003688 0.000000661 11 6 0.000000336 0.000002488 -0.000000469 12 6 0.000000349 0.000002029 0.000000350 13 6 0.000000212 0.000000961 0.000000013 14 6 0.000000018 0.000000916 -0.000000154 15 6 0.000000167 0.000000818 0.000000141 16 6 0.000000156 0.000001047 -0.000000125 17 6 0.000000133 0.000001269 0.000000182 18 6 0.000000258 0.000001300 0.000000870 19 6 0.000000254 0.000001110 0.000001157 20 6 0.000000216 0.000001172 0.000000771 21 6 0.000000119 0.000000233 0.000000123 22 6 -0.000000065 -0.000000226 -0.000000344 23 6 -0.000000181 -0.000000873 -0.000000961 24 6 -0.000000203 -0.000001071 -0.000000439 25 6 -0.000000247 -0.000001648 -0.000000212 26 6 -0.000000362 -0.000002049 -0.000000547 27 6 -0.000000419 -0.000002623 -0.000000405 28 6 -0.000000388 -0.000002668 0.000000251 29 6 -0.000000282 -0.000002296 0.000000601 30 6 -0.000000213 -0.000001716 0.000000446 31 6 -0.000000410 -0.000003273 0.000000408 32 1 0.000000351 0.000002817 -0.000000702 33 1 0.000000339 0.000001839 0.000000796 34 1 0.000000113 0.000001003 -0.000000582 35 1 0.000000236 0.000001109 0.000001090 36 1 0.000000035 0.000000047 0.000000437 37 1 -0.000000246 -0.000001014 -0.000001381 38 1 -0.000000358 -0.000001917 -0.000001054 39 1 -0.000000471 -0.000002872 -0.000000675 40 1 -0.000000288 -0.000002408 0.000001100 41 1 -0.000000176 -0.000001456 0.000000720 42 1 0.000000165 0.000000831 0.000000447 43 1 0.000000060 0.000000788 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 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= -1.09D-11 DEPred=-2.88D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.48177122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99375 0.00625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 3.06664 D55 -2.48408 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22963 0.00000 0.00000 0.00002 0.00002 1.22965 D58 -2.04925 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00001 -0.00001 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11294 0.00000 0.00000 0.00002 0.00002 -0.11292 D76 3.01541 0.00000 0.00000 0.00002 0.00002 3.01543 D77 1.20661 0.00000 0.00000 0.00002 0.00002 1.20663 D78 -1.94822 0.00000 0.00000 0.00002 0.00002 -1.94821 D79 -2.73021 0.00000 0.00000 0.00002 0.00002 -2.73020 D80 0.39814 0.00000 0.00000 0.00002 0.00002 0.39816 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 -0.00000 0.00000 0.00000 0.00326 D85 -3.05904 -0.00000 -0.00000 0.00001 0.00001 -3.05903 D86 0.08387 0.00000 -0.00000 0.00001 0.00001 0.08388 D87 0.08880 0.00000 -0.00000 0.00001 0.00001 0.08882 D88 -3.05147 0.00000 -0.00000 0.00001 0.00001 -3.05146 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01192 0.00000 0.00000 0.00000 0.00000 0.01192 D91 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000027 0.000004 NO Predicted change in Energy=-7.688670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646322 5.301164 7.296626 2 9 0 -1.111848 7.921452 3.842705 3 9 0 3.888685 9.620254 3.883435 4 8 0 3.115063 5.624579 4.903694 5 1 0 3.257101 5.387646 3.965582 6 7 0 5.256362 7.457091 0.950228 7 7 0 4.349486 6.053184 2.457960 8 7 0 4.951252 7.088487 3.082102 9 7 0 2.054184 7.542687 8.479313 10 7 0 -0.390758 9.413263 15.446690 11 6 0 4.555710 6.320177 1.180931 12 6 0 5.483458 7.914697 2.169796 13 6 0 4.939472 7.173625 4.534500 14 6 0 3.539698 6.927055 5.063234 15 6 0 2.419474 8.005471 4.927340 16 6 0 1.063559 7.509392 4.595176 17 6 0 0.117154 8.360222 4.154979 18 6 0 0.345695 9.791543 4.256691 19 6 0 1.633342 10.180041 4.202801 20 6 0 2.658851 9.344522 4.365255 21 6 0 3.075380 7.577881 6.296566 22 6 0 2.296023 6.917894 7.364738 23 6 0 1.008628 5.522747 8.872124 24 6 0 1.323598 6.765066 9.351142 25 6 0 0.953260 7.318336 10.667589 26 6 0 0.296797 6.535708 11.627029 27 6 0 -0.052104 7.069632 12.857140 28 6 0 0.257844 8.404607 13.144280 29 6 0 0.916705 9.196128 12.197370 30 6 0 1.259935 8.651481 10.968989 31 6 0 -0.101463 8.963276 14.419628 32 1 0 4.187676 5.672919 0.398134 33 1 0 6.011217 8.818533 2.437661 34 1 0 0.834425 6.458592 4.722419 35 1 0 -0.485703 10.427525 4.555559 36 1 0 3.702625 8.371865 6.689586 37 1 0 0.444438 4.734129 9.347970 38 1 0 0.058275 5.498420 11.419089 39 1 0 -0.559638 6.460511 13.596450 40 1 0 1.154472 10.228834 12.426569 41 1 0 1.769676 9.255063 10.227673 42 1 0 5.325969 8.148592 4.820318 43 1 0 5.584701 6.391710 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944124 5.281374 0.000000 4 O 2.826292 4.926266 4.195812 0.000000 5 H 3.701074 5.052028 4.280259 0.977940 0.000000 6 N 7.612961 7.009718 3.892752 4.855219 4.167974 7 N 5.593328 5.935833 3.868889 2.772925 1.977162 8 N 5.646176 6.167133 2.860250 2.972005 2.558035 9 N 2.567007 5.627198 5.366915 4.194002 5.144413 10 N 9.353213 11.721687 12.331478 11.738810 12.701508 11 C 6.848697 6.462997 4.317286 4.051948 3.210962 12 C 6.916543 6.804170 2.896340 4.281137 3.816740 13 C 4.688314 6.136472 2.741174 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677575 3.695095 2.419885 2.480534 2.911977 16 C 3.537474 2.338462 3.597728 2.802922 3.116059 17 C 4.643936 1.341820 3.985707 4.126957 4.327973 18 C 5.576409 2.406877 3.566712 5.044958 5.287281 19 C 5.777142 3.573089 2.345619 4.841382 5.065562 20 C 5.095772 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264346 2.399387 3.203692 22 C 1.743723 5.002543 4.686021 2.898315 3.849623 23 C 1.714043 5.961984 7.069038 4.493982 5.398892 24 C 2.543265 6.132823 6.680389 4.928474 5.885574 25 C 3.989074 7.155939 7.742111 6.384723 7.345213 26 C 4.700820 8.031207 9.076306 7.346838 8.293325 27 C 6.077124 9.116397 10.127332 8.681960 9.635337 28 C 6.764191 9.414287 10.021180 9.154207 10.116625 29 C 6.302410 8.691390 8.839347 8.413468 9.367194 30 C 4.985998 7.546008 7.619313 7.027905 7.980540 31 C 8.197742 10.676029 11.285578 10.585176 11.547821 32 H 7.361105 6.708645 5.274293 4.631728 3.697841 33 H 7.418473 7.315529 2.690383 4.966927 4.657326 34 H 2.936896 2.588791 4.475321 2.435107 2.754830 35 H 6.191813 2.679668 4.498744 6.012902 6.305318 36 H 3.745142 5.611306 3.076943 3.328997 4.065004 37 H 2.444190 6.548969 8.099271 5.260868 6.108049 38 H 4.422160 8.040017 9.404660 7.197933 8.111691 39 H 6.774816 9.877998 11.140656 9.474504 10.414997 40 H 7.130229 9.172947 8.990630 9.035305 9.972285 41 H 4.923370 7.130885 6.698726 6.582950 7.508871 42 H 5.270650 6.515582 2.260382 3.356441 3.554380 43 H 4.715428 6.956766 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613904 6.142409 0.000000 10 N 15.680050 14.229095 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190850 14.595480 13 C 3.609401 2.432177 1.454939 4.901290 12.349219 14 C 4.488284 2.864761 2.437915 3.775626 11.377428 15 C 4.915900 3.692453 3.264302 3.600572 10.978888 16 C 5.555895 4.181572 4.192935 4.008612 11.112836 17 C 6.123523 5.110277 5.112424 4.808359 11.352075 18 C 6.363727 5.765510 5.467845 5.080041 11.220585 19 C 5.578527 5.239547 4.671424 5.041954 11.450325 20 C 4.687416 4.162802 3.462843 4.531854 11.493608 21 C 5.775344 4.322377 3.753823 2.410076 9.955275 22 C 7.085216 5.388961 5.041857 1.300434 8.874885 23 C 9.194637 7.251496 7.177756 2.308169 7.766551 24 C 9.301661 7.561662 7.250196 1.377874 6.863502 25 C 10.628407 8.974016 8.577668 2.459861 5.388405 26 C 11.808485 10.036381 9.746041 3.743065 4.831445 27 C 13.042411 11.337993 10.981133 4.881147 3.508997 28 C 13.212792 11.681958 11.180683 5.072638 2.595990 29 C 12.180109 10.794359 10.188613 4.225124 3.509229 30 C 10.852353 9.419877 8.847134 2.838793 4.832691 31 C 14.573936 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333993 14.511162 34 H 5.897453 4.200926 4.476122 4.096013 11.191119 35 H 7.402242 6.849367 6.548337 5.492645 10.938669 36 H 6.015907 4.868405 4.027415 2.570607 9.722508 37 H 10.054412 8.028794 8.069416 3.351693 7.732156 38 H 11.851310 9.951084 9.796677 4.099385 5.634643 39 H 13.955141 12.179137 11.887632 5.847073 3.488646 40 H 12.498579 11.270197 10.563919 4.858570 3.489129 41 H 10.072769 8.790670 8.116383 2.463725 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132606 43 H 4.146391 2.796505 2.086430 5.127200 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622931 1.516484 0.000000 15 C 4.630260 4.123141 2.682663 1.560881 0.000000 16 C 5.026571 5.057889 3.890902 2.586398 1.481530 17 C 5.719049 5.739047 4.980642 3.820039 2.454194 18 C 6.263778 5.854425 5.294663 4.365485 2.817868 19 C 5.707056 4.907982 4.480966 3.867358 2.423162 20 C 4.783791 3.852642 3.153200 2.665935 1.471835 21 C 5.472012 4.789835 2.596755 1.469787 1.577284 22 C 6.610819 6.175823 3.881169 2.616053 2.671886 23 C 8.507181 8.406350 6.082097 4.783935 4.869879 24 C 8.797547 8.378414 6.036680 4.829441 4.723301 25 C 10.196600 9.648359 7.316120 6.184784 5.964259 26 C 11.282986 10.873929 8.500903 7.331642 7.179958 27 C 12.574875 12.065484 9.705306 8.582909 8.358601 28 C 12.881701 12.164964 9.877311 8.846300 8.505883 29 C 11.953049 11.092770 8.887787 7.932508 7.518597 30 C 10.587880 9.788095 7.558155 6.561167 6.185740 31 C 14.280698 13.503676 11.239646 10.244333 9.867930 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071822 4.445244 34 H 5.138993 5.499967 4.171090 2.766607 2.224232 35 H 7.326272 6.901959 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280012 9.329197 7.023244 5.722632 5.843322 38 H 11.212585 10.991834 8.604066 7.386352 7.348698 39 H 13.428760 13.007771 10.623921 9.478291 9.295993 40 H 12.381858 11.370873 9.270668 8.414853 7.923510 41 H 9.910554 8.973190 6.840484 5.934984 5.484273 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901815 3.166324 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637934 2.650373 22 C 3.088578 4.138881 4.660643 4.591143 3.875185 23 C 4.716149 5.576509 6.321733 6.624441 6.135231 24 C 4.820878 5.567778 6.005772 6.185743 5.770231 25 C 6.076419 6.648210 6.898224 7.102488 6.836218 26 C 7.140235 7.693677 8.057589 8.377749 8.136467 27 C 8.348541 8.798970 9.029660 9.349489 9.199810 28 C 8.633526 8.990512 8.995584 9.219230 9.149838 29 C 7.788453 8.125151 7.983417 8.086704 8.024905 30 C 6.478305 6.915311 6.869536 6.946742 6.785763 31 C 9.999546 10.284673 10.206432 10.434252 10.433364 32 H 5.545078 6.156673 6.827323 6.427617 5.617475 33 H 5.554101 6.156233 6.029408 4.912761 3.902646 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382173 3.706148 2.727277 37 H 5.538452 6.342147 7.176929 7.585790 7.140503 38 H 7.184733 7.807732 8.355445 8.744897 8.444647 39 H 9.206404 9.654447 9.957234 10.338506 10.192701 40 H 8.290619 8.543240 8.221451 8.237843 8.248027 41 H 5.938939 6.356822 6.161831 6.096987 5.930142 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488304 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297426 7.325427 9.051928 9.463196 10.891765 33 H 5.004948 6.456872 8.791497 8.601554 9.775747 34 H 2.958484 3.054354 4.257488 4.664579 6.008188 35 H 4.881893 5.286491 6.702432 6.299587 7.006752 36 H 1.085501 2.132696 4.487601 3.914774 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945916 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949416 6.155290 5.899374 4.635143 3.406684 41 H 4.468938 3.733068 4.043128 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117347 6.093126 6.141648 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615062 12.741044 11.366023 33 H 11.059403 12.181463 12.161592 11.015832 9.766584 34 H 6.925939 8.205668 8.662976 7.960890 6.633963 35 H 8.109515 8.965472 8.855009 7.866407 6.879947 36 H 6.272917 7.337065 7.316465 6.227073 4.935404 37 H 2.908883 4.244455 5.283862 5.315220 4.317220 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615410 9.730278 9.748834 8.657935 7.388619 43 H 8.523285 9.739194 9.983625 9.070128 7.753155 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451890 4.168915 0.000000 34 H 10.059085 5.528201 6.130956 0.000000 35 H 9.979555 7.856903 7.020279 4.186049 0.000000 36 H 8.635647 6.863086 4.858804 3.969500 5.130487 37 H 6.626116 9.746420 9.768508 4.951927 7.499808 38 H 4.586282 11.770464 11.275048 6.809532 8.467587 39 H 2.674206 14.048232 13.162636 8.982864 9.873215 40 H 2.674191 13.215140 11.196214 8.583187 8.042540 41 H 4.599868 10.737705 8.880626 6.245220 6.215648 42 H 11.057463 5.194264 2.568159 4.799964 6.248133 43 H 11.346106 4.809643 3.514657 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626173 2.241160 0.000000 39 H 8.338162 4.694481 2.459337 0.000000 40 H 6.546327 6.338274 4.959182 4.301983 0.000000 41 H 4.127274 4.792596 4.296595 4.958214 2.482307 42 H 2.485812 7.482482 8.849620 10.700957 8.920978 43 H 3.241992 6.968886 8.559610 10.612427 9.504747 41 42 43 41 H 0.000000 42 H 6.565896 0.000000 43 H 7.118361 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967619630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000015 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3361 1189. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000088 -0.000000107 -0.000001090 2 9 -0.000000064 0.000001375 -0.000000150 3 9 0.000000200 0.000001338 0.000001065 4 8 0.000000089 0.000000942 -0.000000830 5 1 0.000000148 0.000001238 -0.000000919 6 7 0.000000376 0.000002575 0.000000128 7 7 0.000000280 0.000001789 -0.000000536 8 7 0.000000269 0.000001662 -0.000000039 9 7 -0.000000058 -0.000000824 -0.000000139 10 7 -0.000000450 -0.000003706 0.000000664 11 6 0.000000360 0.000002467 -0.000000360 12 6 0.000000263 0.000001999 0.000000340 13 6 0.000000091 0.000000984 0.000000003 14 6 0.000000137 0.000000735 -0.000000193 15 6 -0.000000225 0.000000870 0.000000186 16 6 0.000000257 0.000001090 -0.000000034 17 6 0.000000648 0.000001123 0.000000341 18 6 0.000000019 0.000001155 0.000000805 19 6 0.000000371 0.000001567 0.000001001 20 6 0.000000422 0.000000799 0.000000904 21 6 -0.000000048 0.000000237 0.000000077 22 6 -0.000000023 -0.000000150 -0.000000246 23 6 -0.000000223 -0.000000822 -0.000001017 24 6 -0.000000138 -0.000000918 -0.000000336 25 6 -0.000000265 -0.000001602 -0.000000181 26 6 -0.000000323 -0.000001981 -0.000000666 27 6 -0.000000397 -0.000002421 -0.000000318 28 6 -0.000000379 -0.000002693 0.000000273 29 6 -0.000000323 -0.000002352 0.000000748 30 6 -0.000000250 -0.000001877 0.000000378 31 6 -0.000000464 -0.000003304 0.000000350 32 1 0.000000406 0.000002811 -0.000000714 33 1 0.000000293 0.000001875 0.000000792 34 1 0.000000115 0.000001161 -0.000000607 35 1 0.000000216 0.000001175 0.000001067 36 1 0.000000025 0.000000039 0.000000431 37 1 -0.000000277 -0.000001076 -0.000001350 38 1 -0.000000391 -0.000001947 -0.000001083 39 1 -0.000000487 -0.000002873 -0.000000692 40 1 -0.000000246 -0.000002437 0.000001108 41 1 -0.000000134 -0.000001457 0.000000702 42 1 0.000000133 0.000000810 0.000000452 43 1 0.000000133 0.000000730 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000078 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= 1.14D-11 DEPred=-7.69D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.36366449D-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: 0.01488 0.98512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00001 -0.00000 3.06664 D55 -2.48407 -0.00000 -0.00001 0.00001 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00001 0.00001 -0.00000 0.52024 D57 1.22965 -0.00000 -0.00002 0.00001 -0.00000 1.22964 D58 -2.04923 -0.00000 -0.00001 0.00001 -0.00000 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00001 0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50814 0.00000 -0.00000 0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 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-0.00000 0.00000 -0.00000 0.01192 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-1.052313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646327 5.301162 7.296628 2 9 0 -1.111849 7.921444 3.842705 3 9 0 3.888681 9.620255 3.883435 4 8 0 3.115066 5.624579 4.903695 5 1 0 3.257105 5.387646 3.965583 6 7 0 5.256359 7.457094 0.950227 7 7 0 4.349488 6.053185 2.457961 8 7 0 4.951251 7.088490 3.082101 9 7 0 2.054184 7.542687 8.479313 10 7 0 -0.390757 9.413265 15.446689 11 6 0 4.555710 6.320178 1.180931 12 6 0 5.483455 7.914701 2.169795 13 6 0 4.939472 7.173628 4.534499 14 6 0 3.539699 6.927056 5.063234 15 6 0 2.419473 8.005470 4.927341 16 6 0 1.063559 7.509389 4.595177 17 6 0 0.117153 8.360217 4.154978 18 6 0 0.345691 9.791538 4.256690 19 6 0 1.633337 10.180039 4.202800 20 6 0 2.658847 9.344521 4.365255 21 6 0 3.075381 7.577882 6.296566 22 6 0 2.296025 6.917894 7.364739 23 6 0 1.008633 5.522746 8.872125 24 6 0 1.323600 6.765065 9.351143 25 6 0 0.953260 7.318336 10.667589 26 6 0 0.296783 6.535713 11.627024 27 6 0 -0.052117 7.069637 12.857134 28 6 0 0.257844 8.404608 13.144279 29 6 0 0.916720 9.196124 12.197375 30 6 0 1.259949 8.651477 10.968995 31 6 0 -0.101463 8.963277 14.419628 32 1 0 4.187678 5.672919 0.398135 33 1 0 6.011212 8.818539 2.437659 34 1 0 0.834427 6.458588 4.722421 35 1 0 -0.485708 10.427518 4.555557 36 1 0 3.702624 8.371867 6.689585 37 1 0 0.444446 4.734126 9.347972 38 1 0 0.058249 5.498429 11.419078 39 1 0 -0.559663 6.460520 13.596440 40 1 0 1.154497 10.228827 12.426579 41 1 0 1.769701 9.255055 10.227683 42 1 0 5.325968 8.148595 4.820318 43 1 0 5.584703 6.391714 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826292 4.926266 4.195812 0.000000 5 H 3.701074 5.052028 4.280260 0.977940 0.000000 6 N 7.612961 7.009716 3.892752 4.855219 4.167974 7 N 5.593328 5.935832 3.868890 2.772925 1.977162 8 N 5.646176 6.167132 2.860250 2.972005 2.558035 9 N 2.567007 5.627198 5.366913 4.194003 5.144413 10 N 9.353213 11.721687 12.331475 11.738811 12.701508 11 C 6.848697 6.462996 4.317287 4.051948 3.210962 12 C 6.916542 6.804168 2.896339 4.281137 3.816740 13 C 4.688314 6.136472 2.741173 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677576 3.695095 2.419884 2.480535 2.911977 16 C 3.537474 2.338462 3.597728 2.802922 3.116059 17 C 4.643937 1.341820 3.985707 4.126957 4.327973 18 C 5.576410 2.406877 3.566712 5.044958 5.287281 19 C 5.777143 3.573089 2.345619 4.841383 5.065563 20 C 5.095772 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743723 5.002543 4.686020 2.898315 3.849623 23 C 1.714043 5.961985 7.069037 4.493982 5.398892 24 C 2.543265 6.132822 6.680388 4.928474 5.885575 25 C 3.989074 7.155938 7.742110 6.384724 7.345213 26 C 4.700820 8.031196 9.076304 7.346839 8.293325 27 C 6.077124 9.116388 10.127330 8.681961 9.635338 28 C 6.764191 9.414287 10.021178 9.154208 10.116625 29 C 6.302411 8.691399 8.839346 8.413468 9.367194 30 C 4.985998 7.546018 7.619312 7.027904 7.980539 31 C 8.197742 10.676029 11.285576 10.585176 11.547821 32 H 7.361106 6.708644 5.274294 4.631728 3.697841 33 H 7.418473 7.315526 2.690382 4.966927 4.657326 34 H 2.936897 2.588790 4.475322 2.435107 2.754830 35 H 6.191815 2.679668 4.498744 6.012903 6.305318 36 H 3.745142 5.611306 3.076941 3.328997 4.065004 37 H 2.444190 6.548971 8.099271 5.260867 6.108049 38 H 4.422160 8.039998 9.404657 7.197935 8.111692 39 H 6.774816 9.877983 11.140653 9.474506 10.414998 40 H 7.130230 9.172962 8.990630 9.035304 9.972284 41 H 4.923370 7.130904 6.698726 6.582949 7.508870 42 H 5.270650 6.515582 2.260382 3.356441 3.554379 43 H 4.715428 6.956766 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142409 0.000000 10 N 15.680049 14.229095 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595479 13 C 3.609401 2.432177 1.454939 4.901291 12.349219 14 C 4.488284 2.864762 2.437915 3.775626 11.377428 15 C 4.915900 3.692453 3.264302 3.600571 10.978888 16 C 5.555894 4.181572 4.192935 4.008611 11.112835 17 C 6.123520 5.110276 5.112423 4.808359 11.352075 18 C 6.363724 5.765509 5.467844 5.080041 11.220585 19 C 5.578525 5.239548 4.671423 5.041954 11.450325 20 C 4.687415 4.162803 3.462843 4.531853 11.493607 21 C 5.775344 4.322377 3.753822 2.410076 9.955275 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194637 7.251496 7.177756 2.308169 7.766551 24 C 9.301660 7.561662 7.250196 1.377874 6.863502 25 C 10.628407 8.974016 8.577668 2.459861 5.388405 26 C 11.808485 10.036383 9.746043 3.743065 4.831445 27 C 13.042410 11.337994 10.981135 4.881147 3.508998 28 C 13.212791 11.681958 11.180683 5.072638 2.595990 29 C 12.180108 10.794358 10.188611 4.225123 3.509229 30 C 10.852352 9.419877 8.847132 2.838792 4.832691 31 C 14.573935 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333993 14.511160 34 H 5.897452 4.200927 4.476122 4.096012 11.191118 35 H 7.402240 6.849366 6.548336 5.492646 10.938670 36 H 6.015907 4.868405 4.027415 2.570607 9.722507 37 H 10.054412 8.028794 8.069416 3.351693 7.732157 38 H 11.851311 9.951086 9.796681 4.099387 5.634643 39 H 13.955141 12.179138 11.887634 5.847074 3.488646 40 H 12.498577 11.270195 10.563916 4.858569 3.489129 41 H 10.072767 8.790669 8.116379 2.463723 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132606 43 H 4.146391 2.796504 2.086430 5.127201 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630259 4.123140 2.682663 1.560881 0.000000 16 C 5.026570 5.057888 3.890902 2.586398 1.481530 17 C 5.719048 5.739045 4.980642 3.820039 2.454194 18 C 6.263776 5.854422 5.294663 4.365485 2.817868 19 C 5.707055 4.907980 4.480966 3.867358 2.423162 20 C 4.783791 3.852640 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596755 1.469787 1.577284 22 C 6.610819 6.175823 3.881169 2.616053 2.671886 23 C 8.507181 8.406350 6.082098 4.783935 4.869879 24 C 8.797547 8.378414 6.036681 4.829441 4.723301 25 C 10.196599 9.648358 7.316120 6.184784 5.964259 26 C 11.282986 10.873930 8.500906 7.331643 7.179955 27 C 12.574875 12.065484 9.705309 8.582910 8.358598 28 C 12.881700 12.164963 9.877311 8.846300 8.505882 29 C 11.953048 11.092767 8.887784 7.932507 7.518599 30 C 10.587879 9.788093 7.558152 6.561166 6.185742 31 C 14.280698 13.503675 11.239646 10.244333 9.867929 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071821 4.445242 34 H 5.138993 5.499966 4.171090 2.766607 2.224232 35 H 7.326270 6.901957 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280012 9.329197 7.023244 5.722632 5.843322 38 H 11.212586 10.991837 8.604072 7.386354 7.348693 39 H 13.428760 13.007772 10.623925 9.478292 9.295989 40 H 12.381857 11.370870 9.270663 8.414851 7.923513 41 H 9.910554 8.973187 6.840477 5.934981 5.484277 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901815 3.166324 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637934 2.650373 22 C 3.088578 4.138881 4.660643 4.591144 3.875185 23 C 4.716149 5.576509 6.321734 6.624442 6.135230 24 C 4.820877 5.567778 6.005772 6.185743 5.770230 25 C 6.076418 6.648209 6.898224 7.102488 6.836217 26 C 7.140229 7.693669 8.057581 8.377743 8.136463 27 C 8.348536 8.798963 9.029653 9.349484 9.199806 28 C 8.633525 8.990512 8.995584 9.219229 9.149837 29 C 7.788457 8.125158 7.983425 8.086709 8.024907 30 C 6.478310 6.915319 6.869545 6.946748 6.785765 31 C 9.999546 10.284673 10.206433 10.434252 10.433363 32 H 5.545078 6.156672 6.827322 6.427617 5.617475 33 H 5.554099 6.156231 6.029405 4.912758 3.902644 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706148 2.727276 37 H 5.538452 6.342148 7.176930 7.585791 7.140503 38 H 7.184723 7.807717 8.355430 8.744887 8.444641 39 H 9.206396 9.654435 9.957222 10.338498 10.192696 40 H 8.290626 8.543253 8.221465 8.237852 8.248031 41 H 5.938949 6.356839 6.161849 6.097000 5.930147 42 H 4.315948 5.255399 5.274476 4.259532 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297426 7.325427 9.051928 9.463196 10.891765 33 H 5.004947 6.456871 8.791496 8.601553 9.775747 34 H 2.958483 3.054353 4.257487 4.664578 6.008187 35 H 4.881894 5.286492 6.702433 6.299588 7.006752 36 H 1.085501 2.132696 4.487601 3.914774 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298201 4.843572 2.718601 2.735295 2.162833 39 H 8.231051 6.870098 5.065385 4.654242 3.406311 40 H 6.949414 6.155289 5.899374 4.635143 3.406684 41 H 4.468936 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117348 6.093126 6.141649 7.420854 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615062 12.741044 11.366023 33 H 11.059404 12.181464 12.161591 11.015829 9.766581 34 H 6.925933 8.205663 8.662976 7.960893 6.633967 35 H 8.109506 8.965464 8.855010 7.866418 6.879959 36 H 6.272919 7.337066 7.316465 6.227071 4.935402 37 H 2.908883 4.244456 5.283863 5.315221 4.317222 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615413 9.730281 9.748834 8.657931 7.388615 43 H 8.523291 9.739200 9.983626 9.070124 7.753151 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059085 5.528201 6.130954 0.000000 35 H 9.979556 7.856901 7.020276 4.186049 0.000000 36 H 8.635647 6.863086 4.858803 3.969500 5.130488 37 H 6.626117 9.746420 9.768508 4.951927 7.499810 38 H 4.586282 11.770464 11.275051 6.809521 8.467570 39 H 2.674206 14.048232 13.162638 8.982856 9.873202 40 H 2.674191 13.215141 11.196210 8.583193 8.042558 41 H 4.599868 10.737706 8.880621 6.245229 6.215671 42 H 11.057462 5.194264 2.568160 4.799964 6.248133 43 H 11.346107 4.809643 3.514657 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626177 2.241158 0.000000 39 H 8.338164 4.694481 2.459337 0.000000 40 H 6.546323 6.338276 4.959182 4.301983 0.000000 41 H 4.127269 4.792598 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849627 10.700962 8.920972 43 H 3.241993 6.968886 8.559621 10.612435 9.504740 41 42 43 41 H 0.000000 42 H 6.565889 0.000000 43 H 7.118352 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967717143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000012 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3226 239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000000172 -0.000001043 2 9 0.000000122 0.000001423 -0.000000079 3 9 0.000000270 0.000001296 0.000001014 4 8 0.000000057 0.000000916 -0.000000838 5 1 0.000000132 0.000001259 -0.000000918 6 7 0.000000399 0.000002552 0.000000100 7 7 0.000000223 0.000001889 -0.000000519 8 7 0.000000268 0.000001604 -0.000000075 9 7 -0.000000107 -0.000000747 0.000000002 10 7 -0.000000488 -0.000003712 0.000000620 11 6 0.000000318 0.000002457 -0.000000360 12 6 0.000000304 0.000001983 0.000000412 13 6 0.000000096 0.000000984 -0.000000017 14 6 0.000000202 0.000000719 -0.000000248 15 6 0.000000022 0.000000813 0.000000294 16 6 0.000000134 0.000001062 -0.000000114 17 6 0.000000365 0.000001263 0.000000227 18 6 0.000000206 0.000001236 0.000000853 19 6 0.000000242 0.000001246 0.000001096 20 6 0.000000273 0.000001130 0.000000784 21 6 -0.000000020 0.000000274 0.000000039 22 6 -0.000000044 -0.000000207 -0.000000267 23 6 -0.000000202 -0.000000766 -0.000000987 24 6 -0.000000157 -0.000001024 -0.000000411 25 6 -0.000000259 -0.000001611 -0.000000179 26 6 -0.000000268 -0.000001998 -0.000000657 27 6 -0.000000378 -0.000002545 -0.000000338 28 6 -0.000000378 -0.000002736 0.000000190 29 6 -0.000000324 -0.000002269 0.000000642 30 6 -0.000000281 -0.000001867 0.000000356 31 6 -0.000000475 -0.000003218 0.000000544 32 1 0.000000382 0.000002821 -0.000000723 33 1 0.000000330 0.000001867 0.000000790 34 1 0.000000111 0.000001029 -0.000000595 35 1 0.000000245 0.000001139 0.000001093 36 1 0.000000051 0.000000068 0.000000449 37 1 -0.000000254 -0.000001045 -0.000001381 38 1 -0.000000335 -0.000001948 -0.000001052 39 1 -0.000000449 -0.000002884 -0.000000659 40 1 -0.000000302 -0.000002404 0.000001099 41 1 -0.000000181 -0.000001442 0.000000700 42 1 0.000000143 0.000000827 0.000000460 43 1 0.000000120 0.000000741 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 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= 3.46D-11 DEPred=-1.05D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.46953745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49277 0.50723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 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-2.48407 0.00000 0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22964 -0.00000 0.00000 -0.00002 -0.00002 1.22962 D58 -2.04923 -0.00000 0.00000 -0.00002 -0.00002 -2.04925 D59 -0.20644 0.00000 0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 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-0.00000 0.00000 0.00490 D92 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.564948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646270 5.301187 7.296613 2 9 0 -1.111841 7.921423 3.842620 3 9 0 3.888682 9.620264 3.883455 4 8 0 3.115056 5.624587 4.903700 5 1 0 3.257114 5.387645 3.965593 6 7 0 5.256376 7.457092 0.950249 7 7 0 4.349521 6.053172 2.457982 8 7 0 4.951259 7.088492 3.082122 9 7 0 2.054166 7.542695 8.479315 10 7 0 -0.390682 9.413234 15.446734 11 6 0 4.555749 6.320162 1.180953 12 6 0 5.483452 7.914710 2.169815 13 6 0 4.939464 7.173636 4.534519 14 6 0 3.539686 6.927064 5.063240 15 6 0 2.419456 8.005476 4.927329 16 6 0 1.063552 7.509386 4.595144 17 6 0 0.117152 8.360205 4.154915 18 6 0 0.345681 9.791528 4.256615 19 6 0 1.633327 10.180037 4.202751 20 6 0 2.658836 9.344524 4.365240 21 6 0 3.075351 7.577895 6.296563 22 6 0 2.295992 6.917909 7.364734 23 6 0 1.008586 5.522766 8.872115 24 6 0 1.323576 6.765076 9.351142 25 6 0 0.953256 7.318339 10.667597 26 6 0 0.296785 6.535712 11.627033 27 6 0 -0.052095 7.069628 12.857152 28 6 0 0.257880 8.404594 13.144306 29 6 0 0.916748 9.196114 12.197400 30 6 0 1.259958 8.651475 10.969010 31 6 0 -0.101405 8.963254 14.419665 32 1 0 4.187736 5.672892 0.398156 33 1 0 6.011188 8.818560 2.437679 34 1 0 0.834420 6.458587 4.722395 35 1 0 -0.485729 10.427508 4.555453 36 1 0 3.702589 8.371884 6.689584 37 1 0 0.444390 4.734150 9.347957 38 1 0 0.058243 5.498431 11.419082 39 1 0 -0.559635 6.460508 13.596460 40 1 0 1.154537 10.228813 12.426610 41 1 0 1.769705 9.255056 10.227698 42 1 0 5.325956 8.148605 4.820338 43 1 0 5.584692 6.391724 4.943966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138373 0.000000 3 F 5.944113 5.281379 0.000000 4 O 2.826296 4.926257 4.195811 0.000000 5 H 3.701079 5.052021 4.280267 0.977940 0.000000 6 N 7.612958 7.009680 3.892763 4.855214 4.167968 7 N 5.593335 5.935829 3.868914 2.772928 1.977163 8 N 5.646180 6.167116 2.860258 2.972004 2.558032 9 N 2.567007 5.627253 5.366904 4.194001 5.144415 10 N 9.353213 11.721819 12.331473 11.738808 12.701511 11 C 6.848698 6.462978 4.317310 4.051946 3.210960 12 C 6.916540 6.804132 2.896337 4.281132 3.816734 13 C 4.688321 6.136465 2.741170 2.421634 2.518678 14 C 3.349097 4.910740 2.960914 1.379206 1.911671 15 C 3.677567 3.695094 2.419883 2.480535 2.911983 16 C 3.537462 2.338462 3.597731 2.802917 3.116061 17 C 4.643927 1.341820 3.985710 4.126950 4.327969 18 C 5.576404 2.406877 3.566713 5.044954 5.287279 19 C 5.777138 3.573091 2.345618 4.841382 5.065565 20 C 5.095764 4.064032 1.349323 3.786292 4.021759 21 C 2.868060 4.865432 3.264333 2.399386 3.203693 22 C 1.743722 5.002564 4.686010 2.898316 3.849626 23 C 1.714043 5.962011 7.069028 4.493984 5.398897 24 C 2.543265 6.132879 6.680379 4.928474 5.885578 25 C 3.989074 7.156021 7.742103 6.384722 7.345216 26 C 4.700820 8.031283 9.076298 7.346837 8.293327 27 C 6.077124 9.116491 10.127325 8.681958 9.635339 28 C 6.764191 9.414401 10.021174 9.154206 10.116628 29 C 6.302411 8.691511 8.839342 8.413467 9.367198 30 C 4.985998 7.546114 7.619307 7.027904 7.980543 31 C 8.197742 10.676154 11.285573 10.585174 11.547824 32 H 7.361108 6.708632 5.274323 4.631728 3.697841 33 H 7.418467 7.315481 2.690358 4.966921 4.657319 34 H 2.936881 2.588789 4.475325 2.435103 2.754834 35 H 6.191813 2.679666 4.498744 6.012901 6.305317 36 H 3.745145 5.611315 3.076921 3.328996 4.065004 37 H 2.444190 6.548992 8.099261 5.260870 6.108054 38 H 4.422159 8.040072 9.404650 7.197932 8.111692 39 H 6.774815 9.878087 11.140648 9.474502 10.414999 40 H 7.130230 9.173080 8.990627 9.035303 9.972289 41 H 4.923370 7.130996 6.698720 6.582949 7.508875 42 H 5.270656 6.515580 2.260373 3.356441 3.554377 43 H 4.715441 6.956759 3.797973 2.586352 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613909 6.142405 0.000000 10 N 15.680046 14.229098 13.668372 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412553 12 C 1.322241 2.198673 1.340958 7.190840 14.595465 13 C 3.609401 2.432176 1.454939 4.901282 12.349198 14 C 4.488280 2.864768 2.437915 3.775624 11.377424 15 C 4.915894 3.692468 3.264303 3.600584 10.978913 16 C 5.555878 4.181581 4.192929 4.008641 11.112895 17 C 6.123490 5.110278 5.112410 4.808408 11.352178 18 C 6.363692 5.765512 5.467832 5.080095 11.220700 19 C 5.578503 5.239557 4.671417 5.041991 11.450404 20 C 4.687407 4.162818 3.462843 4.531867 11.493641 21 C 5.775339 4.322383 3.753822 2.410075 9.955274 22 C 7.085211 5.388968 5.041856 1.300434 8.874886 23 C 9.194634 7.251502 7.177756 2.308169 7.766551 24 C 9.301657 7.561668 7.250193 1.377874 6.863502 25 C 10.628403 8.974021 8.577662 2.459861 5.388405 26 C 11.808481 10.036385 9.746035 3.743065 4.831445 27 C 13.042406 11.337997 10.981126 4.881147 3.508998 28 C 13.212788 11.681962 11.180675 5.072638 2.595990 29 C 12.180106 10.794364 10.188604 4.225124 3.509229 30 C 10.852350 9.419883 8.847126 2.838793 4.832691 31 C 14.573933 13.090500 12.553248 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168233 33 H 2.153088 3.226285 2.128824 7.333976 14.511137 34 H 5.897440 4.200936 4.476118 4.096037 11.191169 35 H 7.402205 6.849368 6.548326 5.492714 10.938821 36 H 6.015902 4.868409 4.027413 2.570600 9.722497 37 H 10.054409 8.028800 8.069417 3.351693 7.732157 38 H 11.851305 9.951087 9.796673 4.099385 5.634643 39 H 13.955136 12.179140 11.887625 5.847073 3.488646 40 H 12.498576 11.270202 10.563909 4.858570 3.489129 41 H 10.072766 8.790677 8.116375 2.463725 5.650720 42 H 3.932000 3.305298 2.070177 4.945689 12.132581 43 H 4.146393 2.796494 2.086429 5.127186 12.455631 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622924 1.516484 0.000000 15 C 4.630266 4.123129 2.682666 1.560884 0.000000 16 C 5.026569 5.057868 3.890899 2.586397 1.481529 17 C 5.719036 5.739013 4.980636 3.820037 2.454193 18 C 6.263765 5.854389 5.294661 4.365486 2.817869 19 C 5.707053 4.907953 4.480967 3.867361 2.423165 20 C 4.783799 3.852625 3.153201 2.665936 1.471834 21 C 5.472014 4.789827 2.596756 1.469787 1.577284 22 C 6.610821 6.175816 3.881167 2.616053 2.671889 23 C 8.507184 8.406345 6.082097 4.783936 4.869880 24 C 8.797550 8.378406 6.036673 4.829440 4.723311 25 C 10.196604 9.648349 7.316108 6.184782 5.964275 26 C 11.282989 10.873919 8.500892 7.331640 7.179970 27 C 12.574878 12.065473 9.705293 8.582907 8.358617 28 C 12.881706 12.164951 9.877293 8.846297 8.505905 29 C 11.953056 11.092756 8.887767 7.932505 7.518622 30 C 10.587886 9.788083 7.558138 6.561164 6.185763 31 C 14.280704 13.503662 11.239626 10.244330 9.867954 32 H 1.080353 3.137420 4.463947 4.874005 5.392696 33 H 3.152722 1.080370 2.872473 4.071811 4.445222 34 H 5.138994 5.499950 4.171088 2.766606 2.224231 35 H 7.326257 6.901923 6.326202 5.358630 3.800609 36 H 5.939904 4.879425 2.758616 2.181522 2.210481 37 H 9.280015 9.329193 7.023245 5.722633 5.843322 38 H 11.212586 10.991826 8.604060 7.386350 7.348705 39 H 13.428763 13.007760 10.623908 9.478288 9.296007 40 H 12.381866 11.370858 9.270646 8.414850 7.923538 41 H 9.910562 8.973178 6.840465 5.934981 5.484299 42 H 4.145063 2.665480 1.087029 2.177596 2.911988 43 H 3.901809 3.166330 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635688 3.734917 4.063577 3.637943 2.650372 22 C 3.088589 4.138901 4.660666 4.591159 3.875188 23 C 4.716159 5.576530 6.321757 6.624457 6.135232 24 C 4.820905 5.567825 6.005822 6.185777 5.770242 25 C 6.076458 6.648276 6.898297 7.102538 6.836236 26 C 7.140268 7.693737 8.057655 8.377793 8.136482 27 C 8.348583 8.799044 9.029741 9.349543 9.199830 28 C 8.633578 8.990602 8.995685 9.219298 9.149866 29 C 7.788510 8.125249 7.983528 8.086780 8.024938 30 C 6.478357 6.915399 6.869635 6.946810 6.785791 31 C 9.999603 10.284771 10.206542 10.434327 10.433396 32 H 5.545083 6.156667 6.827317 6.427621 5.617488 33 H 5.554070 6.156188 6.029359 4.912715 3.902614 34 H 1.082993 2.110133 3.400635 3.841546 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390905 4.382187 3.706157 2.727274 37 H 5.538459 6.342165 7.176948 7.585803 7.140503 38 H 7.184756 7.807775 8.355492 8.744928 8.444655 39 H 9.206442 9.654515 9.957309 10.338556 10.192719 40 H 8.290682 8.543348 8.221575 8.237929 8.248064 41 H 5.938996 6.356916 6.161938 6.097063 5.930174 42 H 4.315947 5.255398 5.274479 4.259536 2.958187 43 H 4.670283 5.864428 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100859 4.723356 3.020314 2.507307 1.401419 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450715 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705478 4.230374 32 H 6.297431 7.325433 9.051933 9.463204 10.891775 33 H 5.004935 6.456859 8.791486 8.601539 9.775729 34 H 2.958484 3.054361 4.257495 4.664602 6.008221 35 H 4.881910 5.286522 6.702465 6.299653 7.006848 36 H 1.085501 2.132695 4.487601 3.914770 4.949078 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298199 4.843571 2.718601 2.735294 2.162833 39 H 8.231049 6.870097 5.065384 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635142 3.406684 41 H 4.468937 3.733068 4.043129 2.677196 2.147317 42 H 2.751395 4.143579 6.477005 6.201724 7.348488 43 H 3.087606 4.117346 6.093125 6.141637 7.420833 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915185 13.234562 13.615076 12.741060 11.366037 33 H 11.059386 12.181444 12.161570 11.015808 9.766561 34 H 6.925968 8.205703 8.663021 7.960938 6.634007 35 H 8.109603 8.965579 8.855142 7.866552 6.880075 36 H 6.272912 7.337058 7.316456 6.227062 4.935394 37 H 2.908883 4.244456 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615398 9.730263 9.748814 8.657912 7.388599 43 H 8.523267 9.739171 9.983594 9.070094 7.753126 31 32 33 34 35 31 C 0.000000 32 H 15.027505 0.000000 33 H 13.451866 4.168915 0.000000 34 H 10.059133 5.528208 6.130931 0.000000 35 H 9.979700 7.856893 7.020228 4.186049 0.000000 36 H 8.635638 6.863089 4.858790 3.969500 5.130508 37 H 6.626117 9.746426 9.768500 4.951932 7.499836 38 H 4.586282 11.770470 11.275035 6.809550 8.467651 39 H 2.674206 14.048242 13.162618 8.982896 9.873316 40 H 2.674191 13.215158 11.196188 8.583240 8.042703 41 H 4.599868 10.737721 8.880602 6.245267 6.215786 42 H 11.057440 5.194265 2.568160 4.799963 6.248139 43 H 11.346071 4.809635 3.514670 4.755906 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626171 2.241159 0.000000 39 H 8.338156 4.694481 2.459337 0.000000 40 H 6.546314 6.338275 4.959182 4.301983 0.000000 41 H 4.127261 4.792597 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849613 10.700943 8.920952 43 H 3.241994 6.968888 8.559599 10.612405 9.504709 41 42 43 41 H 0.000000 42 H 6.565873 0.000000 43 H 7.118329 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277737 0.0637777 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3954383679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000041 0.000024 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3291 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000207 -0.000000983 2 9 0.000000548 0.000001574 0.000000050 3 9 0.000000273 0.000001224 0.000000928 4 8 0.000000095 0.000000719 -0.000000773 5 1 0.000000082 0.000001316 -0.000000869 6 7 0.000000393 0.000002513 0.000000162 7 7 0.000000185 0.000002030 -0.000000540 8 7 0.000000189 0.000001522 0.000000012 9 7 -0.000000169 -0.000000468 0.000000064 10 7 -0.000000598 -0.000003640 0.000000689 11 6 0.000000321 0.000002516 -0.000000461 12 6 0.000000395 0.000001963 0.000000307 13 6 0.000000215 0.000000935 0.000000008 14 6 -0.000000004 0.000000889 -0.000000209 15 6 0.000000605 0.000000890 0.000000144 16 6 0.000000072 0.000001034 -0.000000195 17 6 -0.000000393 0.000001456 0.000000053 18 6 0.000000474 0.000001341 0.000000930 19 6 0.000000125 0.000000860 0.000001242 20 6 0.000000035 0.000001380 0.000000751 21 6 0.000000185 0.000000226 0.000000047 22 6 -0.000000081 -0.000000303 -0.000000364 23 6 -0.000000132 -0.000000913 -0.000000991 24 6 -0.000000245 -0.000001225 -0.000000514 25 6 -0.000000219 -0.000001653 -0.000000245 26 6 -0.000000435 -0.000002127 -0.000000405 27 6 -0.000000400 -0.000002504 -0.000000388 28 6 -0.000000440 -0.000002599 0.000000390 29 6 -0.000000356 -0.000002380 0.000000675 30 6 -0.000000167 -0.000001546 0.000000514 31 6 -0.000000295 -0.000003425 0.000000130 32 1 0.000000303 0.000002831 -0.000000707 33 1 0.000000379 0.000001845 0.000000810 34 1 0.000000086 0.000000824 -0.000000569 35 1 0.000000278 0.000001035 0.000001102 36 1 0.000000037 0.000000057 0.000000464 37 1 -0.000000206 -0.000000964 -0.000001397 38 1 -0.000000344 -0.000001917 -0.000001064 39 1 -0.000000464 -0.000002868 -0.000000720 40 1 -0.000000292 -0.000002421 0.000001067 41 1 -0.000000164 -0.000001469 0.000000707 42 1 0.000000175 0.000000841 0.000000448 43 1 0.000000036 0.000000807 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 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 0.000000385 RMS 0.000000103 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= -2.55D-11 DEPred=-9.56D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.33634544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26417 0.35711 0.37872 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 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0.00001 0.00000 0.00001 3.06664 D55 -2.48408 0.00000 0.00001 0.00000 0.00001 -2.48407 D56 0.52023 0.00000 0.00001 0.00000 0.00001 0.52024 D57 1.22962 0.00000 0.00002 0.00000 0.00002 1.22964 D58 -2.04925 0.00000 0.00001 0.00000 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00001 0.00000 0.00001 -2.55848 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 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D91 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.435159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646311 5.301169 7.296624 2 9 0 -1.111847 7.921442 3.842684 3 9 0 3.888683 9.620257 3.883441 4 8 0 3.115063 5.624581 4.903695 5 1 0 3.257106 5.387646 3.965584 6 7 0 5.256364 7.457093 0.950233 7 7 0 4.349496 6.053181 2.457966 8 7 0 4.951254 7.088489 3.082106 9 7 0 2.054180 7.542689 8.479314 10 7 0 -0.390739 9.413257 15.446700 11 6 0 4.555720 6.320173 1.180936 12 6 0 5.483455 7.914702 2.169800 13 6 0 4.939470 7.173629 4.534504 14 6 0 3.539695 6.927058 5.063235 15 6 0 2.419469 8.005472 4.927338 16 6 0 1.063558 7.509389 4.595168 17 6 0 0.117153 8.360216 4.154963 18 6 0 0.345690 9.791538 4.256672 19 6 0 1.633336 10.180040 4.202789 20 6 0 2.658846 9.344522 4.365252 21 6 0 3.075373 7.577885 6.296565 22 6 0 2.296016 6.917897 7.364737 23 6 0 1.008619 5.522751 8.872122 24 6 0 1.323593 6.765068 9.351143 25 6 0 0.953259 7.318337 10.667591 26 6 0 0.296789 6.535711 11.627028 27 6 0 -0.052107 7.069633 12.857141 28 6 0 0.257853 8.404604 13.144286 29 6 0 0.916721 9.196123 12.197379 30 6 0 1.259946 8.651478 10.968997 31 6 0 -0.101449 8.963271 14.419637 32 1 0 4.187693 5.672912 0.398140 33 1 0 6.011206 8.818543 2.437665 34 1 0 0.834425 6.458589 4.722414 35 1 0 -0.485711 10.427518 4.555532 36 1 0 3.702616 8.371870 6.689585 37 1 0 0.444429 4.734133 9.347967 38 1 0 0.058258 5.498426 11.419083 39 1 0 -0.559647 6.460514 13.596449 40 1 0 1.154498 10.228826 12.426583 41 1 0 1.769693 9.255058 10.227683 42 1 0 5.325966 8.148596 4.820323 43 1 0 5.584699 6.391715 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138381 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701075 5.052027 4.280261 0.977940 0.000000 6 N 7.612960 7.009708 3.892755 4.855217 4.167972 7 N 5.593330 5.935833 3.868896 2.772926 1.977162 8 N 5.646177 6.167129 2.860252 2.972004 2.558034 9 N 2.567007 5.627211 5.366911 4.194002 5.144414 10 N 9.353213 11.721719 12.331475 11.738810 12.701509 11 C 6.848698 6.462993 4.317293 4.051947 3.210961 12 C 6.916542 6.804159 2.896339 4.281135 3.816738 13 C 4.688316 6.136471 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911979 16 C 3.537471 2.338462 3.597729 2.802921 3.116060 17 C 4.643934 1.341820 3.985707 4.126955 4.327972 18 C 5.576408 2.406877 3.566712 5.044957 5.287281 19 C 5.777141 3.573090 2.345619 4.841382 5.065564 20 C 5.095770 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264342 2.399387 3.203692 22 C 1.743722 5.002548 4.686018 2.898316 3.849624 23 C 1.714043 5.961991 7.069035 4.493983 5.398894 24 C 2.543265 6.132836 6.680386 4.928474 5.885576 25 C 3.989074 7.155959 7.742108 6.384723 7.345214 26 C 4.700820 8.031221 9.076303 7.346838 8.293326 27 C 6.077124 9.116416 10.127329 8.681960 9.635338 28 C 6.764191 9.414314 10.021177 9.154207 10.116626 29 C 6.302411 8.691423 8.839345 8.413468 9.367195 30 C 4.985998 7.546037 7.619310 7.027905 7.980541 31 C 8.197742 10.676059 11.285575 10.585175 11.547822 32 H 7.361106 6.708643 5.274302 4.631727 3.697841 33 H 7.418471 7.315515 2.690376 4.966925 4.657324 34 H 2.936893 2.588790 4.475322 2.435106 2.754831 35 H 6.191814 2.679667 4.498744 6.012902 6.305318 36 H 3.745143 5.611308 3.076936 3.328997 4.065004 37 H 2.444190 6.548975 8.099268 5.260869 6.108050 38 H 4.422160 8.040023 9.404656 7.197934 8.111692 39 H 6.774816 9.878014 11.140653 9.474505 10.414999 40 H 7.130229 9.172985 8.990629 9.035304 9.972286 41 H 4.923370 7.130919 6.698724 6.582950 7.508872 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715431 6.956764 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142408 0.000000 10 N 15.680048 14.229096 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190847 14.595475 13 C 3.609401 2.432177 1.454939 4.901288 12.349214 14 C 4.488282 2.864763 2.437915 3.775625 11.377427 15 C 4.915898 3.692458 3.264302 3.600574 10.978894 16 C 5.555890 4.181576 4.192934 4.008619 11.112850 17 C 6.123514 5.110278 5.112420 4.808371 11.352100 18 C 6.363717 5.765511 5.467842 5.080055 11.220613 19 C 5.578520 5.239551 4.671422 5.041963 11.450344 20 C 4.687414 4.162808 3.462843 4.531857 11.493615 21 C 5.775343 4.322379 3.753822 2.410075 9.955275 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251498 7.177756 2.308169 7.766551 24 C 9.301659 7.561664 7.250196 1.377874 6.863502 25 C 10.628406 8.974018 8.577667 2.459861 5.388405 26 C 11.808484 10.036383 9.746040 3.743065 4.831445 27 C 13.042409 11.337995 10.981132 4.881147 3.508997 28 C 13.212790 11.681960 11.180681 5.072638 2.595990 29 C 12.180108 10.794360 10.188610 4.225124 3.509229 30 C 10.852352 9.419879 8.847131 2.838792 4.832690 31 C 14.573935 13.090497 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168221 33 H 2.153088 3.226285 2.128824 7.333988 14.511154 34 H 5.897449 4.200930 4.476121 4.096019 11.191131 35 H 7.402232 6.849368 6.548334 5.492663 10.938706 36 H 6.015905 4.868406 4.027415 2.570605 9.722505 37 H 10.054411 8.028796 8.069416 3.351693 7.732157 38 H 11.851309 9.951086 9.796678 4.099386 5.634643 39 H 13.955140 12.179139 11.887631 5.847073 3.488646 40 H 12.498577 11.270198 10.563916 4.858569 3.489129 41 H 10.072767 8.790672 8.116379 2.463724 5.650720 42 H 3.931999 3.305297 2.070177 4.945697 12.132600 43 H 4.146392 2.796502 2.086430 5.127197 12.455660 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123137 2.682664 1.560882 0.000000 16 C 5.026571 5.057883 3.890901 2.586398 1.481530 17 C 5.719046 5.739037 4.980641 3.820039 2.454193 18 C 6.263775 5.854414 5.294662 4.365485 2.817868 19 C 5.707056 4.907974 4.480966 3.867359 2.423163 20 C 4.783794 3.852637 3.153200 2.665935 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881168 2.616053 2.671886 23 C 8.507182 8.406349 6.082097 4.783935 4.869879 24 C 8.797548 8.378412 6.036679 4.829441 4.723303 25 C 10.196601 9.648356 7.316117 6.184784 5.964263 26 C 11.282987 10.873927 8.500901 7.331642 7.179960 27 C 12.574876 12.065481 9.705304 8.582909 8.358603 28 C 12.881702 12.164960 9.877306 8.846299 8.505888 29 C 11.953050 11.092765 8.887781 7.932506 7.518604 30 C 10.587881 9.788091 7.558150 6.561166 6.185746 31 C 14.280699 13.503671 11.239641 10.244332 9.867935 32 H 1.080353 3.137420 4.463947 4.874002 5.392688 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138994 5.499962 4.171089 2.766606 2.224232 35 H 7.326268 6.901949 6.326202 5.358627 3.800608 36 H 5.939904 4.879431 2.758617 2.181522 2.210482 37 H 9.280013 9.329196 7.023245 5.722633 5.843322 38 H 11.212586 10.991833 8.604067 7.386352 7.348698 39 H 13.428761 13.007769 10.623919 9.478291 9.295994 40 H 12.381859 11.370868 9.270661 8.414852 7.923518 41 H 9.910556 8.973185 6.840477 5.934982 5.484280 42 H 4.145062 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088580 4.138886 4.660649 4.591147 3.875186 23 C 4.716151 5.576514 6.321739 6.624445 6.135231 24 C 4.820884 5.567789 6.005784 6.185751 5.770233 25 C 6.076428 6.648226 6.898242 7.102500 6.836222 26 C 7.140241 7.693689 8.057602 8.377757 8.136469 27 C 8.348549 8.798986 9.029677 9.349500 9.199813 28 C 8.633538 8.990533 8.995609 9.219246 9.149844 29 C 7.788468 8.125177 7.983447 8.086724 8.024914 30 C 6.478319 6.915335 6.869563 6.946761 6.785770 31 C 9.999559 10.284697 10.206459 10.434270 10.433371 32 H 5.545081 6.156673 6.827322 6.427619 5.617479 33 H 5.554092 6.156220 6.029393 4.912747 3.902636 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382177 3.706150 2.727276 37 H 5.538454 6.342151 7.176934 7.585794 7.140503 38 H 7.184735 7.807737 8.355451 8.744901 8.444646 39 H 9.206410 9.654459 9.957248 10.338515 10.192703 40 H 8.290637 8.543271 8.221486 8.237867 8.248037 41 H 5.938957 6.356851 6.161864 6.097010 5.930151 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100860 4.723357 3.020314 2.507307 1.401420 27 C 7.285643 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207697 4.267531 2.792416 29 C 6.488303 5.517898 4.955748 3.765188 2.422327 30 C 5.126402 4.131516 3.774782 2.485970 1.400774 31 C 8.831522 7.726771 6.621506 5.705477 4.230374 32 H 6.297428 7.325429 9.051929 9.463199 10.891768 33 H 5.004944 6.456868 8.791493 8.601549 9.775742 34 H 2.958484 3.054356 4.257489 4.664584 6.008196 35 H 4.881898 5.286500 6.702441 6.299604 7.006776 36 H 1.085501 2.132696 4.487601 3.914773 4.949083 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298200 4.843571 2.718601 2.735294 2.162833 39 H 8.231050 6.870097 5.065385 4.654242 3.406311 40 H 6.949415 6.155290 5.899374 4.635142 3.406684 41 H 4.468937 3.733067 4.043129 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201731 7.348499 43 H 3.087604 4.117347 6.093126 6.141646 7.420849 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915179 13.234554 13.615066 12.741049 11.366027 33 H 11.059398 12.181458 12.161586 11.015824 9.766576 34 H 6.925944 8.205674 8.662987 7.960903 6.633975 35 H 8.109533 8.965495 8.855041 7.866446 6.879983 36 H 6.272917 7.337064 7.316463 6.227070 4.935401 37 H 2.908883 4.244456 5.283863 5.315220 4.317221 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615408 9.730276 9.748829 8.657928 7.388613 43 H 8.523283 9.739190 9.983618 9.070118 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059096 5.528204 6.130948 0.000000 35 H 9.979591 7.856901 7.020264 4.186049 0.000000 36 H 8.635645 6.863087 4.858800 3.969500 5.130492 37 H 6.626117 9.746422 9.768506 4.951928 7.499816 38 H 4.586282 11.770466 11.275046 6.809532 8.467596 39 H 2.674206 14.048235 13.162632 8.982869 9.873235 40 H 2.674191 13.215145 11.196205 8.583202 8.042587 41 H 4.599868 10.737710 8.880618 6.245234 6.215690 42 H 11.057457 5.194264 2.568160 4.799964 6.248135 43 H 11.346097 4.809641 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626174 2.241159 0.000000 39 H 8.338161 4.694481 2.459337 0.000000 40 H 6.546322 6.338275 4.959182 4.301983 0.000000 41 H 4.127269 4.792597 4.296595 4.958214 2.482307 42 H 2.485811 7.482482 8.849621 10.700955 8.920969 43 H 3.241993 6.968887 8.559611 10.612425 9.504735 41 42 43 41 H 0.000000 42 H 6.565887 0.000000 43 H 7.118350 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964360030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000026 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1676 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3217 362. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000103 -0.000000161 -0.000001072 2 9 0.000000152 0.000001445 -0.000000092 3 9 0.000000288 0.000001300 0.000001008 4 8 0.000000061 0.000000847 -0.000000803 5 1 0.000000137 0.000001272 -0.000000904 6 7 0.000000386 0.000002554 0.000000162 7 7 0.000000252 0.000001862 -0.000000552 8 7 0.000000235 0.000001646 -0.000000023 9 7 -0.000000093 -0.000000730 -0.000000012 10 7 -0.000000479 -0.000003708 0.000000653 11 6 0.000000338 0.000002447 -0.000000409 12 6 0.000000308 0.000002011 0.000000346 13 6 0.000000170 0.000000967 -0.000000021 14 6 0.000000106 0.000000768 -0.000000220 15 6 0.000000037 0.000000824 0.000000205 16 6 0.000000153 0.000001065 -0.000000089 17 6 0.000000321 0.000001229 0.000000250 18 6 0.000000214 0.000001235 0.000000847 19 6 0.000000265 0.000001255 0.000001090 20 6 0.000000237 0.000001103 0.000000821 21 6 0.000000024 0.000000251 0.000000069 22 6 -0.000000065 -0.000000191 -0.000000262 23 6 -0.000000202 -0.000000817 -0.000000983 24 6 -0.000000167 -0.000001014 -0.000000423 25 6 -0.000000260 -0.000001639 -0.000000206 26 6 -0.000000336 -0.000002023 -0.000000616 27 6 -0.000000409 -0.000002588 -0.000000381 28 6 -0.000000374 -0.000002692 0.000000243 29 6 -0.000000274 -0.000002296 0.000000614 30 6 -0.000000234 -0.000001782 0.000000404 31 6 -0.000000474 -0.000003236 0.000000476 32 1 0.000000373 0.000002816 -0.000000714 33 1 0.000000314 0.000001859 0.000000794 34 1 0.000000113 0.000001046 -0.000000587 35 1 0.000000228 0.000001133 0.000001072 36 1 0.000000048 0.000000056 0.000000447 37 1 -0.000000247 -0.000001029 -0.000001376 38 1 -0.000000367 -0.000001928 -0.000001063 39 1 -0.000000477 -0.000002880 -0.000000672 40 1 -0.000000269 -0.000002409 0.000001107 41 1 -0.000000165 -0.000001458 0.000000717 42 1 0.000000150 0.000000832 0.000000457 43 1 0.000000085 0.000000762 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000022 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= -1.46D-11 DEPred=-5.44D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.25268374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40483 0.59517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00001 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 0.00000 0.00000 -0.00000 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-0.00000 -0.00001 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 0.00000 -0.00001 -0.00001 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00001 0.00001 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.691035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646388 5.301137 7.296646 2 9 0 -1.111857 7.921441 3.842779 3 9 0 3.888670 9.620252 3.883420 4 8 0 3.115083 5.624573 4.903692 5 1 0 3.257108 5.387645 3.965576 6 7 0 5.256337 7.457105 0.950207 7 7 0 4.349468 6.053198 2.457944 8 7 0 4.951245 7.088495 3.082083 9 7 0 2.054200 7.542681 8.479312 10 7 0 -0.390820 9.413295 15.446649 11 6 0 4.555681 6.320193 1.180914 12 6 0 5.483447 7.914706 2.169774 13 6 0 4.939480 7.173629 4.534481 14 6 0 3.539713 6.927051 5.063230 15 6 0 2.419484 8.005463 4.927351 16 6 0 1.063565 7.509381 4.595206 17 6 0 0.117150 8.360212 4.155033 18 6 0 0.345689 9.791533 4.256751 19 6 0 1.633334 10.180034 4.202839 20 6 0 2.658848 9.344516 4.365268 21 6 0 3.075406 7.577872 6.296569 22 6 0 2.296057 6.917881 7.364745 23 6 0 1.008683 5.522724 8.872138 24 6 0 1.323624 6.765055 9.351145 25 6 0 0.953266 7.318334 10.667582 26 6 0 0.296743 6.535728 11.627001 27 6 0 -0.052173 7.069660 12.857102 28 6 0 0.257815 8.404623 13.144256 29 6 0 0.916734 9.196123 12.197368 30 6 0 1.259980 8.651467 10.968997 31 6 0 -0.101510 8.963300 14.419595 32 1 0 4.187636 5.672940 0.398118 33 1 0 6.011213 8.818538 2.437637 34 1 0 0.834437 6.458579 4.722447 35 1 0 -0.485705 10.427510 4.555639 36 1 0 3.702651 8.371858 6.689585 37 1 0 0.444511 4.734097 9.347991 38 1 0 0.058184 5.498451 11.419048 39 1 0 -0.559754 6.460556 13.596395 40 1 0 1.154531 10.228819 12.426578 41 1 0 1.769765 9.255032 10.227697 42 1 0 5.325976 8.148598 4.820298 43 1 0 5.584718 6.391717 4.943911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138396 0.000000 3 F 5.944131 5.281372 0.000000 4 O 2.826289 4.926273 4.195812 0.000000 5 H 3.701071 5.052035 4.280255 0.977940 0.000000 6 N 7.612964 7.009742 3.892744 4.855221 4.167977 7 N 5.593324 5.935838 3.868875 2.772924 1.977161 8 N 5.646174 6.167144 2.860245 2.972005 2.558037 9 N 2.567007 5.627150 5.366917 4.194004 5.144412 10 N 9.353214 11.721576 12.331469 11.738813 12.701507 11 C 6.848697 6.463011 4.317272 4.051948 3.210963 12 C 6.916544 6.804192 2.896340 4.281140 3.816743 13 C 4.688309 6.136478 2.741176 2.421634 2.518684 14 C 3.349093 4.910745 2.960921 1.379207 1.911670 15 C 3.677583 3.695095 2.419885 2.480535 2.911974 16 C 3.537486 2.338462 3.597726 2.802925 3.116059 17 C 4.643947 1.341820 3.985705 4.126962 4.327977 18 C 5.576418 2.406877 3.566711 5.044961 5.287284 19 C 5.777149 3.573088 2.345619 4.841384 5.065563 20 C 5.095780 4.064032 1.349322 3.786295 4.021753 21 C 2.868060 4.865419 3.264353 2.399387 3.203691 22 C 1.743723 5.002525 4.686027 2.898316 3.849622 23 C 1.714043 5.961962 7.069043 4.493981 5.398890 24 C 2.543265 6.132773 6.680392 4.928475 5.885573 25 C 3.989074 7.155866 7.742111 6.384725 7.345212 26 C 4.700822 8.031094 9.076302 7.346845 8.293327 27 C 6.077126 9.116276 10.127326 8.681966 9.635339 28 C 6.764193 9.414189 10.021175 9.154210 10.116624 29 C 6.302412 8.691327 8.839345 8.413467 9.367191 30 C 4.985999 7.545961 7.619314 7.027903 7.980536 31 C 8.197743 10.675922 11.285571 10.585178 11.547820 32 H 7.361105 6.708656 5.274276 4.631727 3.697841 33 H 7.418475 7.315555 2.690395 4.966931 4.657330 34 H 2.936910 2.588792 4.475319 2.435110 2.754829 35 H 6.191820 2.679668 4.498744 6.012904 6.305320 36 H 3.745139 5.611299 3.076955 3.328998 4.065005 37 H 2.444189 6.548955 8.099277 5.260865 6.108045 38 H 4.422162 8.039883 9.404656 7.197945 8.111697 39 H 6.774817 9.877856 11.140648 9.474513 10.415001 40 H 7.130230 9.172902 8.990629 9.035302 9.972279 41 H 4.923370 7.130876 6.698731 6.582944 7.508864 42 H 5.270645 6.515584 2.260388 3.356441 3.554381 43 H 4.715418 6.956771 3.797981 2.586353 2.717180 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613901 6.142413 0.000000 10 N 15.680048 14.229092 13.668389 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412539 12 C 1.322241 2.198673 1.340958 7.190855 14.595485 13 C 3.609401 2.432178 1.454939 4.901299 12.349235 14 C 4.488286 2.864758 2.437915 3.775627 11.377429 15 C 4.915903 3.692444 3.264300 3.600559 10.978864 16 C 5.555905 4.181568 4.192939 4.008584 11.112783 17 C 6.123541 5.110278 5.112432 4.808317 11.351988 18 C 6.363745 5.765510 5.467852 5.079996 11.220487 19 C 5.578541 5.239544 4.671429 5.041922 11.450255 20 C 4.687421 4.162795 3.462843 4.531839 11.493573 21 C 5.775347 4.322373 3.753823 2.410076 9.955273 22 C 7.085218 5.388958 5.041858 1.300434 8.874885 23 C 9.194639 7.251492 7.177756 2.308169 7.766553 24 C 9.301662 7.561660 7.250200 1.377874 6.863502 25 C 10.628408 8.974014 8.577673 2.459861 5.388405 26 C 11.808489 10.036384 9.746053 3.743067 4.831444 27 C 13.042413 11.337995 10.981145 4.881148 3.508997 28 C 13.212791 11.681956 11.180689 5.072637 2.595990 29 C 12.180106 10.794352 10.188612 4.225121 3.509229 30 C 10.852350 9.419870 8.847131 2.838789 4.832690 31 C 14.573934 13.090493 12.553263 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564646 16.168203 33 H 2.153087 3.226285 2.128823 7.334003 14.511174 34 H 5.897461 4.200922 4.476125 4.095989 11.191073 35 H 7.402263 6.849367 6.548344 5.492591 10.938544 36 H 6.015910 4.868403 4.027416 2.570612 9.722513 37 H 10.054413 8.028790 8.069415 3.351693 7.732161 38 H 11.851318 9.951093 9.796697 4.099391 5.634642 39 H 13.955145 12.179142 11.887648 5.847075 3.488646 40 H 12.498572 11.270187 10.563914 4.858566 3.489129 41 H 10.072763 8.790659 8.116373 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945709 12.132624 43 H 4.146390 2.796510 2.086431 5.127215 12.455702 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622934 1.516484 0.000000 15 C 4.630255 4.123146 2.682661 1.560880 0.000000 16 C 5.026572 5.057901 3.890904 2.586400 1.481531 17 C 5.719058 5.739066 4.980646 3.820041 2.454194 18 C 6.263785 5.854444 5.294664 4.365484 2.817868 19 C 5.707059 4.907998 4.480967 3.867357 2.423161 20 C 4.783787 3.852650 3.153200 2.665936 1.471834 21 C 5.472011 4.789839 2.596755 1.469787 1.577285 22 C 6.610817 6.175827 3.881171 2.616053 2.671883 23 C 8.507179 8.406353 6.082098 4.783935 4.869877 24 C 8.797544 8.378420 6.036688 4.829442 4.723291 25 C 10.196596 9.648365 7.316131 6.184786 5.964244 26 C 11.282984 10.873942 8.500927 7.331648 7.179934 27 C 12.574872 12.065495 9.705330 8.582915 8.358575 28 C 12.881695 12.164970 9.877325 8.846302 8.505862 29 C 11.953041 11.092770 8.887790 7.932505 7.518583 30 C 10.587873 9.788095 7.558156 6.561164 6.185730 31 C 14.280691 13.503682 11.239661 10.244334 9.867906 32 H 1.080353 3.137420 4.463948 4.873999 5.392677 33 H 3.152722 1.080371 2.872471 4.071827 4.445254 34 H 5.138994 5.499976 4.171091 2.766607 2.224232 35 H 7.326281 6.901979 6.326201 5.358624 3.800606 36 H 5.939903 4.879438 2.758618 2.181524 2.210483 37 H 9.280009 9.329199 7.023243 5.722631 5.843322 38 H 11.212588 10.991853 8.604100 7.386363 7.348672 39 H 13.428759 13.007786 10.623951 9.478299 9.295963 40 H 12.381848 11.370869 9.270665 8.414848 7.923499 41 H 9.910545 8.973184 6.840471 5.934976 5.484272 42 H 4.145062 2.665479 1.087030 2.177596 2.911982 43 H 3.901818 3.166321 1.093321 2.117278 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635684 3.734905 4.063559 3.637929 2.650373 22 C 3.088568 4.138866 4.660626 4.591132 3.875183 23 C 4.716139 5.576491 6.321716 6.624431 6.135228 24 C 4.820852 5.567737 6.005729 6.185714 5.770218 25 C 6.076382 6.648150 6.898161 7.102445 6.836197 26 C 7.140179 7.693588 8.057496 8.377685 8.136436 27 C 8.348482 8.798875 9.029558 9.349418 9.199775 28 C 8.633479 8.990434 8.995498 9.219169 9.149809 29 C 7.788423 8.125100 7.983358 8.086661 8.024885 30 C 6.478283 6.915272 6.869492 6.946711 6.785749 31 C 9.999496 10.284589 10.206339 10.434185 10.433331 32 H 5.545077 6.156679 6.827328 6.427617 5.617467 33 H 5.554117 6.156257 6.029433 4.912784 3.902662 34 H 1.082993 2.110134 3.400636 3.841543 3.432882 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477796 4.390890 4.382164 3.706141 2.727278 37 H 5.538447 6.342136 7.176918 7.585784 7.140503 38 H 7.184668 7.807629 8.355340 8.744826 8.444613 39 H 9.206335 9.654337 9.957117 10.338425 10.192661 40 H 8.290598 8.543203 8.221406 8.237810 8.248011 41 H 5.938937 6.356815 6.161820 6.096979 5.930140 42 H 4.315948 5.255400 5.274474 4.259530 2.958183 43 H 4.670288 5.864436 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488300 5.517895 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230374 32 H 6.297423 7.325424 9.051924 9.463190 10.891757 33 H 5.004955 6.456878 8.791502 8.601563 9.775758 34 H 2.958483 3.054346 4.257479 4.664556 6.008156 35 H 4.881884 5.286470 6.702409 6.299534 7.006673 36 H 1.085501 2.132697 4.487601 3.914778 4.949090 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298207 4.843576 2.718600 2.735296 2.162833 39 H 8.231054 6.870099 5.065385 4.654243 3.406311 40 H 6.949410 6.155286 5.899377 4.635143 3.406685 41 H 4.468930 3.733063 4.043131 2.677195 2.147317 42 H 2.751394 4.143583 6.477008 6.201741 7.348514 43 H 3.087603 4.117351 6.093128 6.141662 7.420875 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915168 13.234541 13.615051 12.741033 11.366013 33 H 11.059421 12.181481 12.161604 11.015836 9.766587 34 H 6.925888 8.205615 8.662935 7.960865 6.633945 35 H 8.109399 8.965344 8.854899 7.866332 6.879891 36 H 6.272930 7.337076 7.316471 6.227072 4.935401 37 H 2.908882 4.244457 5.283866 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615435 9.730304 9.748850 8.657938 7.388619 43 H 8.523327 9.739237 9.983654 9.070139 7.753160 31 32 33 34 35 31 C 0.000000 32 H 15.027477 0.000000 33 H 13.451902 4.168915 0.000000 34 H 10.059041 5.528199 6.130968 0.000000 35 H 9.979436 7.856909 7.020304 4.186049 0.000000 36 H 8.635653 6.863084 4.858811 3.969499 5.130474 37 H 6.626120 9.746416 9.768512 4.951923 7.499793 38 H 4.586281 11.770459 11.275073 6.809470 8.467456 39 H 2.674206 14.048222 13.162658 8.982802 9.873068 40 H 2.674191 13.215128 11.196214 8.583170 8.042483 41 H 4.599868 10.737696 8.880622 6.245220 6.215633 42 H 11.057480 5.194263 2.568159 4.799964 6.248129 43 H 11.346137 4.809647 3.514650 4.755910 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626192 2.241152 0.000000 39 H 8.338177 4.694480 2.459337 0.000000 40 H 6.546320 6.338281 4.959182 4.301983 0.000000 41 H 4.127261 4.792603 4.296595 4.958213 2.482307 42 H 2.485812 7.482481 8.849656 10.700990 8.920974 43 H 3.241992 6.968885 8.559667 10.612481 9.504747 41 42 43 41 H 0.000000 42 H 6.565882 0.000000 43 H 7.118346 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277767 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3979055924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000078 -0.000051 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2076 268. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000072 -0.000000087 -0.000001016 2 9 0.000000041 0.000001370 -0.000000102 3 9 0.000000198 0.000001280 0.000001113 4 8 -0.000000021 0.000001042 -0.000000913 5 1 0.000000149 0.000001238 -0.000000913 6 7 0.000000370 0.000002539 0.000000061 7 7 0.000000260 0.000001898 -0.000000499 8 7 0.000000318 0.000001614 -0.000000187 9 7 -0.000000041 -0.000000822 -0.000000064 10 7 -0.000000462 -0.000003755 0.000000584 11 6 0.000000275 0.000002359 -0.000000361 12 6 0.000000284 0.000002037 0.000000594 13 6 -0.000000002 0.000001014 -0.000000002 14 6 0.000000351 0.000000648 -0.000000251 15 6 -0.000000072 0.000000831 0.000000461 16 6 0.000000161 0.000001038 -0.000000091 17 6 0.000000495 0.000001314 0.000000203 18 6 0.000000098 0.000001166 0.000000871 19 6 0.000000357 0.000001188 0.000001087 20 6 0.000000370 0.000001172 0.000000613 21 6 -0.000000140 0.000000301 0.000000024 22 6 0.000000005 -0.000000191 -0.000000325 23 6 -0.000000252 -0.000000711 -0.000000931 24 6 -0.000000217 -0.000001065 -0.000000371 25 6 -0.000000268 -0.000001591 -0.000000149 26 6 -0.000000277 -0.000001975 -0.000000689 27 6 -0.000000385 -0.000002523 -0.000000343 28 6 -0.000000365 -0.000002827 0.000000094 29 6 -0.000000289 -0.000002250 0.000000656 30 6 -0.000000284 -0.000001906 0.000000342 31 6 -0.000000508 -0.000003104 0.000000685 32 1 0.000000410 0.000002816 -0.000000746 33 1 0.000000323 0.000001875 0.000000769 34 1 0.000000118 0.000001039 -0.000000591 35 1 0.000000245 0.000001197 0.000001087 36 1 0.000000060 0.000000055 0.000000431 37 1 -0.000000269 -0.000001088 -0.000001373 38 1 -0.000000353 -0.000001961 -0.000001071 39 1 -0.000000469 -0.000002895 -0.000000666 40 1 -0.000000272 -0.000002403 0.000001104 41 1 -0.000000162 -0.000001435 0.000000719 42 1 0.000000146 0.000000823 0.000000463 43 1 0.000000145 0.000000735 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000050 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= -9.09D-13 DEPred=-2.69D-11 R= 3.38D-02 Trust test= 3.38D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.60961694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39501 0.60499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00001 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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3.06663 D55 -2.48406 -0.00000 -0.00001 -0.00001 -0.00002 -2.48408 D56 0.52024 0.00000 -0.00000 -0.00001 -0.00001 0.52023 D57 1.22966 -0.00000 -0.00001 -0.00002 -0.00003 1.22963 D58 -2.04922 -0.00000 -0.00001 -0.00001 -0.00002 -2.04925 D59 -0.20643 -0.00000 -0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00001 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74660 0.00000 0.00000 0.00001 0.00001 2.74661 D74 -0.25213 0.00000 0.00000 0.00000 0.00001 -0.25212 D75 -0.11289 -0.00000 -0.00002 -0.00003 -0.00005 -0.11294 D76 3.01546 -0.00000 -0.00002 -0.00003 -0.00005 3.01541 D77 1.20665 -0.00000 -0.00002 -0.00002 -0.00004 1.20661 D78 -1.94818 -0.00000 -0.00002 -0.00002 -0.00004 -1.94822 D79 -2.73018 0.00000 -0.00002 -0.00002 -0.00004 -2.73021 D80 0.39818 -0.00000 -0.00002 -0.00002 -0.00004 0.39814 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00001 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05910 0.00000 0.00004 -0.00000 0.00003 -3.05906 D86 0.08381 0.00000 0.00003 -0.00000 0.00003 0.08385 D87 0.08875 0.00000 0.00004 -0.00000 0.00003 0.08878 D88 -3.05153 -0.00000 0.00003 -0.00000 0.00003 -3.05150 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 0.00000 0.01191 D91 0.00490 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.257107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646298 5.301176 7.296621 2 9 0 -1.111846 7.921418 3.842653 3 9 0 3.888675 9.620263 3.883446 4 8 0 3.115065 5.624585 4.903699 5 1 0 3.257117 5.387646 3.965590 6 7 0 5.256368 7.457096 0.950240 7 7 0 4.349514 6.053177 2.457975 8 7 0 4.951257 7.088495 3.082114 9 7 0 2.054173 7.542693 8.479314 10 7 0 -0.390707 9.413247 15.446718 11 6 0 4.555738 6.320168 1.180945 12 6 0 5.483449 7.914712 2.169806 13 6 0 4.939467 7.173639 4.534511 14 6 0 3.539692 6.927063 5.063238 15 6 0 2.419461 8.005473 4.927333 16 6 0 1.063554 7.509382 4.595157 17 6 0 0.117149 8.360201 4.154939 18 6 0 0.345678 9.791524 4.256641 19 6 0 1.633322 10.180034 4.202767 20 6 0 2.658834 9.344522 4.365244 21 6 0 3.075362 7.577892 6.296564 22 6 0 2.296006 6.917903 7.364736 23 6 0 1.008609 5.522757 8.872120 24 6 0 1.323587 6.765072 9.351143 25 6 0 0.953258 7.318338 10.667594 26 6 0 0.296762 6.535721 11.627021 27 6 0 -0.052125 7.069640 12.857136 28 6 0 0.257868 8.404600 13.144296 29 6 0 0.916760 9.196112 12.197400 30 6 0 1.259977 8.651469 10.969014 31 6 0 -0.101425 8.963264 14.419651 32 1 0 4.187721 5.672899 0.398150 33 1 0 6.011188 8.818560 2.437669 34 1 0 0.834425 6.458581 4.722406 35 1 0 -0.485730 10.427502 4.555490 36 1 0 3.702600 8.371881 6.689584 37 1 0 0.444420 4.734137 9.347966 38 1 0 0.058204 5.498444 11.419064 39 1 0 -0.559685 6.460527 13.596436 40 1 0 1.154562 10.228806 12.426614 41 1 0 1.769743 9.255043 10.227708 42 1 0 5.325958 8.148608 4.820329 43 1 0 5.584699 6.391728 4.943955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944117 5.281378 0.000000 4 O 2.826295 4.926260 4.195811 0.000000 5 H 3.701078 5.052025 4.280264 0.977940 0.000000 6 N 7.612959 7.009693 3.892759 4.855215 4.167969 7 N 5.593333 5.935833 3.868907 2.772927 1.977162 8 N 5.646178 6.167122 2.860255 2.972004 2.558032 9 N 2.567007 5.627232 5.366908 4.194002 5.144415 10 N 9.353214 11.721771 12.331473 11.738809 12.701511 11 C 6.848698 6.462987 4.317303 4.051946 3.210960 12 C 6.916540 6.804144 2.896337 4.281133 3.816735 13 C 4.688318 6.136468 2.741171 2.421634 2.518679 14 C 3.349097 4.910741 2.960916 1.379206 1.911671 15 C 3.677571 3.695095 2.419884 2.480535 2.911982 16 C 3.537466 2.338462 3.597730 2.802919 3.116061 17 C 4.643931 1.341820 3.985709 4.126953 4.327972 18 C 5.576407 2.406877 3.566712 5.044955 5.287281 19 C 5.777140 3.573091 2.345619 4.841382 5.065565 20 C 5.095767 4.064032 1.349323 3.786293 4.021758 21 C 2.868060 4.865429 3.264337 2.399387 3.203693 22 C 1.743722 5.002556 4.686014 2.898316 3.849626 23 C 1.714043 5.962000 7.069031 4.493984 5.398896 24 C 2.543265 6.132857 6.680382 4.928475 5.885577 25 C 3.989074 7.155989 7.742105 6.384723 7.345216 26 C 4.700820 8.031234 9.076298 7.346839 8.293328 27 C 6.077124 9.116438 10.127325 8.681961 9.635340 28 C 6.764192 9.414358 10.021175 9.154207 10.116628 29 C 6.302411 8.691483 8.839345 8.413466 9.367196 30 C 4.985998 7.546094 7.619310 7.027903 7.980542 31 C 8.197743 10.676108 11.285573 10.585175 11.547824 32 H 7.361108 6.708640 5.274315 4.631727 3.697841 33 H 7.418468 7.315495 2.690364 4.966922 4.657320 34 H 2.936887 2.588789 4.475324 2.435104 2.754834 35 H 6.191814 2.679667 4.498744 6.012902 6.305318 36 H 3.745144 5.611312 3.076929 3.328997 4.065004 37 H 2.444189 6.548984 8.099265 5.260869 6.108052 38 H 4.422160 8.040014 9.404650 7.197937 8.111695 39 H 6.774816 9.878025 11.140647 9.474506 10.415001 40 H 7.130230 9.173060 8.990630 9.035302 9.972287 41 H 4.923371 7.130991 6.698726 6.582947 7.508872 42 H 5.270654 6.515581 2.260376 3.356441 3.554377 43 H 4.715436 6.956761 3.797975 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613908 6.142407 0.000000 10 N 15.680047 14.229098 13.668376 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412551 12 C 1.322241 2.198673 1.340958 7.190843 14.595469 13 C 3.609401 2.432176 1.454939 4.901285 12.349205 14 C 4.488281 2.864766 2.437915 3.775625 11.377425 15 C 4.915896 3.692465 3.264303 3.600579 10.978903 16 C 5.555883 4.181580 4.192932 4.008630 11.112873 17 C 6.123501 5.110280 5.112415 4.808389 11.352141 18 C 6.363704 5.765514 5.467837 5.080075 11.220658 19 C 5.578511 5.239556 4.671420 5.041978 11.450375 20 C 4.687410 4.162815 3.462843 4.531862 11.493628 21 C 5.775341 4.322382 3.753822 2.410075 9.955274 22 C 7.085213 5.388966 5.041856 1.300434 8.874885 23 C 9.194635 7.251500 7.177756 2.308169 7.766552 24 C 9.301658 7.561667 7.250195 1.377874 6.863502 25 C 10.628404 8.974020 8.577665 2.459861 5.388405 26 C 11.808483 10.036386 9.746041 3.743066 4.831445 27 C 13.042408 11.337997 10.981132 4.881147 3.508998 28 C 13.212789 11.681962 11.180678 5.072638 2.595990 29 C 12.180106 10.794361 10.188604 4.225123 3.509229 30 C 10.852350 9.419880 8.847125 2.838791 4.832691 31 C 14.573933 13.090499 12.553251 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168228 33 H 2.153088 3.226285 2.128824 7.333981 14.511143 34 H 5.897444 4.200935 4.476120 4.096027 11.191151 35 H 7.402217 6.849370 6.548330 5.492689 10.938766 36 H 6.015904 4.868408 4.027414 2.570603 9.722500 37 H 10.054409 8.028798 8.069416 3.351693 7.732159 38 H 11.851308 9.951090 9.796682 4.099387 5.634643 39 H 13.955139 12.179142 11.887632 5.847074 3.488646 40 H 12.498574 11.270198 10.563907 4.858568 3.489129 41 H 10.072765 8.790673 8.116371 2.463722 5.650720 42 H 3.932000 3.305297 2.070177 4.945693 12.132589 43 H 4.146393 2.796497 2.086429 5.127192 12.455644 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630265 4.123132 2.682665 1.560883 0.000000 16 C 5.026571 5.057874 3.890900 2.586398 1.481530 17 C 5.719042 5.739023 4.980638 3.820038 2.454193 18 C 6.263771 5.854400 5.294661 4.365485 2.817868 19 C 5.707056 4.907962 4.480967 3.867360 2.423164 20 C 4.783798 3.852630 3.153201 2.665936 1.471834 21 C 5.472014 4.789829 2.596756 1.469787 1.577284 22 C 6.610821 6.175818 3.881168 2.616053 2.671887 23 C 8.507183 8.406346 6.082097 4.783936 4.869879 24 C 8.797549 8.378409 6.036677 4.829440 4.723307 25 C 10.196603 9.648352 7.316113 6.184783 5.964268 26 C 11.282988 10.873925 8.500902 7.331643 7.179960 27 C 12.574878 12.065478 9.705303 8.582909 8.358606 28 C 12.881704 12.164955 9.877299 8.846298 8.505896 29 C 11.953053 11.092758 8.887769 7.932504 7.518617 30 C 10.587884 9.788084 7.558139 6.561163 6.185759 31 C 14.280702 13.503666 11.239633 10.244331 9.867944 32 H 1.080353 3.137420 4.463947 4.874004 5.392694 33 H 3.152722 1.080370 2.872473 4.071814 4.445228 34 H 5.138995 5.499955 4.171089 2.766606 2.224231 35 H 7.326264 6.901934 6.326202 5.358629 3.800608 36 H 5.939905 4.879428 2.758616 2.181522 2.210481 37 H 9.280013 9.329193 7.023244 5.722633 5.843322 38 H 11.212588 10.991834 8.604074 7.386355 7.348693 39 H 13.428762 13.007767 10.623921 9.478292 9.295994 40 H 12.381863 11.370858 9.270645 8.414848 7.923534 41 H 9.910559 8.973176 6.840460 5.934978 5.484299 42 H 4.145063 2.665480 1.087030 2.177596 2.911987 43 H 3.901811 3.166329 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734915 4.063574 3.637940 2.650373 22 C 3.088584 4.138894 4.660658 4.591154 3.875187 23 C 4.716154 5.576522 6.321748 6.624451 6.135231 24 C 4.820894 5.567807 6.005803 6.185764 5.770237 25 C 6.076442 6.648250 6.898269 7.102519 6.836229 26 C 7.140244 7.693699 8.057614 8.377765 8.136470 27 C 8.348558 8.799003 9.029697 9.349513 9.199816 28 C 8.633558 8.990568 8.995648 9.219272 9.149855 29 C 7.788498 8.125227 7.983502 8.086762 8.024930 30 C 6.478348 6.915382 6.869615 6.946797 6.785786 31 C 9.999581 10.284735 10.206502 10.434299 10.433383 32 H 5.545084 6.156672 6.827322 6.427622 5.617486 33 H 5.554078 6.156201 6.029372 4.912727 3.902622 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390902 4.382182 3.706155 2.727275 37 H 5.538457 6.342159 7.176942 7.585799 7.140504 38 H 7.184727 7.807730 8.355446 8.744897 8.444641 39 H 9.206412 9.654468 9.957259 10.338522 10.192703 40 H 8.290674 8.543332 8.221555 8.237916 8.248059 41 H 5.938995 6.356913 6.161933 6.097060 5.930175 42 H 4.315947 5.255398 5.274477 4.259534 2.958186 43 H 4.670285 5.864429 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955750 3.765188 2.422327 30 C 5.126400 4.131516 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230375 32 H 6.297430 7.325432 9.051932 9.463202 10.891772 33 H 5.004938 6.456862 8.791489 8.601543 9.775735 34 H 2.958483 3.054358 4.257491 4.664592 6.008207 35 H 4.881905 5.286512 6.702453 6.299628 7.006811 36 H 1.085501 2.132695 4.487601 3.914772 4.949081 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298202 4.843573 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654242 3.406311 40 H 6.949413 6.155289 5.899375 4.635143 3.406684 41 H 4.468934 3.733066 4.043130 2.677196 2.147317 42 H 2.751395 4.143580 6.477006 6.201728 7.348494 43 H 3.087605 4.117346 6.093126 6.141642 7.420841 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234558 13.615072 12.741056 11.366034 33 H 11.059394 12.181453 12.161576 11.015811 9.766564 34 H 6.925946 8.205681 8.663004 7.960928 6.634000 35 H 8.109551 8.965523 8.855093 7.866517 6.880049 36 H 6.272918 7.337063 7.316459 6.227062 4.935392 37 H 2.908882 4.244456 5.283865 5.315223 4.317223 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615409 9.730274 9.748821 8.657913 7.388599 43 H 8.523284 9.739188 9.983605 9.070098 7.753127 31 32 33 34 35 31 C 0.000000 32 H 15.027500 0.000000 33 H 13.451873 4.168915 0.000000 34 H 10.059115 5.528208 6.130938 0.000000 35 H 9.979648 7.856899 7.020242 4.186049 0.000000 36 H 8.635640 6.863089 4.858794 3.969500 5.130501 37 H 6.626119 9.746424 9.768502 4.951930 7.499828 38 H 4.586282 11.770467 11.275046 6.809523 8.467593 39 H 2.674206 14.048238 13.162628 8.982870 9.873251 40 H 2.674191 13.215154 11.196189 8.583234 8.042677 41 H 4.599868 10.737718 8.880602 6.245267 6.215777 42 H 11.057447 5.194265 2.568160 4.799963 6.248137 43 H 11.346083 4.809637 3.514666 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626179 2.241155 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546311 6.338278 4.959182 4.301983 0.000000 41 H 4.127256 4.792600 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849628 10.700957 8.920950 43 H 3.241993 6.968886 8.559623 10.612427 9.504707 41 42 43 41 H 0.000000 42 H 6.565868 0.000000 43 H 7.118322 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277742 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3958816365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000073 0.000044 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2467 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2093 371. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000000132 -0.000001053 2 9 0.000000248 0.000001489 -0.000000073 3 9 0.000000240 0.000001270 0.000001007 4 8 0.000000118 0.000000743 -0.000000778 5 1 0.000000094 0.000001287 -0.000000872 6 7 0.000000365 0.000002503 0.000000211 7 7 0.000000227 0.000001931 -0.000000558 8 7 0.000000210 0.000001594 0.000000007 9 7 -0.000000118 -0.000000622 -0.000000087 10 7 -0.000000544 -0.000003677 0.000000654 11 6 0.000000370 0.000002497 -0.000000484 12 6 0.000000347 0.000002016 0.000000286 13 6 0.000000191 0.000000938 0.000000052 14 6 -0.000000055 0.000000950 -0.000000156 15 6 0.000000260 0.000000897 0.000000060 16 6 0.000000187 0.000001083 -0.000000108 17 6 0.000000111 0.000001252 0.000000228 18 6 0.000000310 0.000001320 0.000000862 19 6 0.000000220 0.000001116 0.000001152 20 6 0.000000164 0.000001073 0.000000838 21 6 0.000000128 0.000000213 0.000000061 22 6 -0.000000029 -0.000000202 -0.000000319 23 6 -0.000000185 -0.000000944 -0.000000973 24 6 -0.000000201 -0.000001064 -0.000000424 25 6 -0.000000251 -0.000001647 -0.000000213 26 6 -0.000000392 -0.000002080 -0.000000503 27 6 -0.000000424 -0.000002653 -0.000000418 28 6 -0.000000392 -0.000002654 0.000000289 29 6 -0.000000266 -0.000002300 0.000000572 30 6 -0.000000193 -0.000001652 0.000000458 31 6 -0.000000398 -0.000003288 0.000000400 32 1 0.000000333 0.000002823 -0.000000695 33 1 0.000000348 0.000001844 0.000000806 34 1 0.000000101 0.000001005 -0.000000587 35 1 0.000000237 0.000001092 0.000001084 36 1 0.000000006 0.000000013 0.000000435 37 1 -0.000000245 -0.000001006 -0.000001374 38 1 -0.000000361 -0.000001911 -0.000001058 39 1 -0.000000479 -0.000002868 -0.000000684 40 1 -0.000000282 -0.000002402 0.000001102 41 1 -0.000000170 -0.000001466 0.000000725 42 1 0.000000166 0.000000825 0.000000438 43 1 0.000000060 0.000000796 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000034 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= 4.00D-11 DEPred=-2.26D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.20999021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57263 0.42737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 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1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 -0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97948 -0.00000 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-0.00000 2.65592 D73 2.74661 0.00000 -0.00000 0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00002 0.00000 0.00002 -0.11292 D76 3.01541 0.00000 0.00002 -0.00000 0.00002 3.01543 D77 1.20661 0.00000 0.00002 0.00000 0.00002 1.20663 D78 -1.94822 0.00000 0.00002 0.00000 0.00002 -1.94820 D79 -2.73021 0.00000 0.00002 0.00000 0.00002 -2.73020 D80 0.39814 0.00000 0.00002 0.00000 0.00002 0.39816 D81 0.00819 -0.00000 -0.00000 0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D85 -3.05906 -0.00000 -0.00001 0.00000 -0.00001 -3.05908 D86 0.08385 -0.00000 -0.00001 0.00000 -0.00001 0.08383 D87 0.08878 -0.00000 -0.00001 -0.00000 -0.00001 0.08877 D88 -3.05150 0.00000 -0.00001 -0.00000 -0.00001 -3.05151 D89 -3.13539 0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000023 0.000004 NO Predicted change in Energy=-1.065564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646337 5.301159 7.296632 2 9 0 -1.111850 7.921427 3.842703 3 9 0 3.888674 9.620258 3.883437 4 8 0 3.115072 5.624580 4.903696 5 1 0 3.257112 5.387646 3.965584 6 7 0 5.256355 7.457100 0.950227 7 7 0 4.349493 6.053187 2.457962 8 7 0 4.951251 7.088495 3.082101 9 7 0 2.054184 7.542688 8.479313 10 7 0 -0.390755 9.413267 15.446690 11 6 0 4.555712 6.320179 1.180932 12 6 0 5.483449 7.914709 2.169793 13 6 0 4.939472 7.173634 4.534499 14 6 0 3.539700 6.927058 5.063235 15 6 0 2.419470 8.005469 4.927341 16 6 0 1.063559 7.509382 4.595177 17 6 0 0.117150 8.360206 4.154976 18 6 0 0.345683 9.791528 4.256684 19 6 0 1.633328 10.180034 4.202795 20 6 0 2.658840 9.344520 4.365254 21 6 0 3.075380 7.577884 6.296566 22 6 0 2.296027 6.917894 7.364740 23 6 0 1.008641 5.522743 8.872129 24 6 0 1.323602 6.765065 9.351145 25 6 0 0.953261 7.318337 10.667590 26 6 0 0.296755 6.535723 11.627013 27 6 0 -0.052145 7.069648 12.857123 28 6 0 0.257846 8.404609 13.144280 29 6 0 0.916749 9.196116 12.197387 30 6 0 1.259978 8.651468 10.969007 31 6 0 -0.101461 8.963279 14.419628 32 1 0 4.187683 5.672918 0.398137 33 1 0 6.011200 8.818550 2.437656 34 1 0 0.834430 6.458581 4.722424 35 1 0 -0.485719 10.427506 4.555548 36 1 0 3.702621 8.371872 6.689584 37 1 0 0.444460 4.734119 9.347978 38 1 0 0.058196 5.498446 11.419058 39 1 0 -0.559713 6.460538 13.596420 40 1 0 1.154548 10.228812 12.426600 41 1 0 1.769751 9.255039 10.227704 42 1 0 5.325966 8.148603 4.820316 43 1 0 5.584706 6.391722 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701075 5.052027 4.280260 0.977940 0.000000 6 N 7.612961 7.009711 3.892753 4.855218 4.167972 7 N 5.593329 5.935832 3.868893 2.772925 1.977162 8 N 5.646176 6.167130 2.860251 2.972004 2.558034 9 N 2.567007 5.627199 5.366911 4.194003 5.144414 10 N 9.353214 11.721693 12.331471 11.738811 12.701509 11 C 6.848697 6.462993 4.317290 4.051947 3.210961 12 C 6.916542 6.804163 2.896339 4.281136 3.816738 13 C 4.688314 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677576 3.695095 2.419884 2.480535 2.911978 16 C 3.537476 2.338462 3.597728 2.802921 3.116059 17 C 4.643940 1.341820 3.985707 4.126956 4.327972 18 C 5.576414 2.406877 3.566712 5.044957 5.287280 19 C 5.777146 3.573090 2.345619 4.841382 5.065563 20 C 5.095773 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865426 3.264343 2.399387 3.203692 22 C 1.743722 5.002545 4.686018 2.898316 3.849624 23 C 1.714043 5.961988 7.069036 4.493983 5.398893 24 C 2.543265 6.132825 6.680385 4.928475 5.885576 25 C 3.989074 7.155941 7.742107 6.384724 7.345214 26 C 4.700821 8.031179 9.076299 7.346841 8.293327 27 C 6.077125 9.116374 10.127324 8.681963 9.635339 28 C 6.764192 9.414291 10.021174 9.154208 10.116626 29 C 6.302411 8.691421 8.839344 8.413467 9.367194 30 C 4.985998 7.546041 7.619311 7.027903 7.980539 31 C 8.197743 10.676034 11.285572 10.585176 11.547822 32 H 7.361106 6.708642 5.274298 4.631727 3.697841 33 H 7.418471 7.315520 2.690378 4.966926 4.657324 34 H 2.936898 2.588790 4.475322 2.435106 2.754831 35 H 6.191820 2.679668 4.498744 6.012902 6.305317 36 H 3.745142 5.611307 3.076938 3.328997 4.065004 37 H 2.444189 6.548976 8.099270 5.260867 6.108049 38 H 4.422161 8.039963 9.404652 7.197940 8.111695 39 H 6.774816 9.877958 11.140647 9.474509 10.415001 40 H 7.130230 9.172997 8.990629 9.035302 9.972284 41 H 4.923371 7.130946 6.698727 6.582946 7.508869 42 H 5.270649 6.515582 2.260380 3.356441 3.554379 43 H 4.715427 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142409 0.000000 10 N 15.680047 14.229095 13.668381 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901291 12.349218 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692456 3.264302 3.600570 10.978887 16 C 5.555892 4.181574 4.192934 4.008611 11.112836 17 C 6.123516 5.110276 5.112421 4.808360 11.352079 18 C 6.363719 5.765509 5.467842 5.080045 11.220590 19 C 5.578521 5.239548 4.671422 5.041956 11.450328 20 C 4.687414 4.162805 3.462842 4.531853 11.493606 21 C 5.775343 4.322378 3.753822 2.410076 9.955274 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194637 7.251497 7.177756 2.308169 7.766552 24 C 9.301660 7.561663 7.250197 1.377874 6.863502 25 C 10.628406 8.974017 8.577668 2.459861 5.388405 26 C 11.808485 10.036385 9.746046 3.743066 4.831445 27 C 13.042410 11.337996 10.981137 4.881148 3.508997 28 C 13.212790 11.681959 11.180683 5.072638 2.595990 29 C 12.180106 10.794357 10.188608 4.225122 3.509229 30 C 10.852350 9.419876 8.847128 2.838791 4.832691 31 C 14.573934 13.090496 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168217 33 H 2.153088 3.226285 2.128824 7.333991 14.511157 34 H 5.897451 4.200929 4.476122 4.096011 11.191118 35 H 7.402234 6.849366 6.548335 5.492651 10.938678 36 H 6.015906 4.868406 4.027415 2.570607 9.722506 37 H 10.054411 8.028794 8.069415 3.351693 7.732160 38 H 11.851312 9.951091 9.796688 4.099389 5.634642 39 H 13.955142 12.179141 11.887639 5.847075 3.488646 40 H 12.498574 11.270193 10.563910 4.858567 3.489129 41 H 10.072764 8.790667 8.116372 2.463720 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132604 43 H 4.146392 2.796503 2.086430 5.127201 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630260 4.123138 2.682664 1.560882 0.000000 16 C 5.026570 5.057885 3.890901 2.586398 1.481530 17 C 5.719046 5.739040 4.980641 3.820039 2.454193 18 C 6.263774 5.854417 5.294662 4.365485 2.817868 19 C 5.707054 4.907976 4.480966 3.867359 2.423163 20 C 4.783792 3.852638 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378413 6.036681 4.829441 4.723301 25 C 10.196600 9.648357 7.316120 6.184784 5.964258 26 C 11.282986 10.873932 8.500912 7.331645 7.179950 27 C 12.574875 12.065485 9.705314 8.582912 8.358593 28 C 12.881700 12.164962 9.877310 8.846300 8.505882 29 C 11.953048 11.092763 8.887778 7.932505 7.518603 30 C 10.587879 9.788089 7.558146 6.561164 6.185747 31 C 14.280697 13.503673 11.239645 10.244332 9.867928 32 H 1.080353 3.137420 4.463948 4.874002 5.392686 33 H 3.152722 1.080370 2.872472 4.071820 4.445240 34 H 5.138994 5.499964 4.171090 2.766606 2.224232 35 H 7.326267 6.901952 6.326201 5.358627 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280012 9.329195 7.023243 5.722632 5.843323 38 H 11.212587 10.991842 8.604084 7.386358 7.348685 39 H 13.428761 13.007775 10.623933 9.478295 9.295981 40 H 12.381856 11.370863 9.270653 8.414848 7.923520 41 H 9.910553 8.973180 6.840465 5.934977 5.484287 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063568 3.637936 2.650373 22 C 3.088578 4.138884 4.660647 4.591146 3.875186 23 C 4.716150 5.576512 6.321738 6.624445 6.135231 24 C 4.820877 5.567780 6.005775 6.185745 5.770230 25 C 6.076418 6.648211 6.898227 7.102490 6.836216 26 C 7.140218 7.693655 8.057568 8.377734 8.136457 27 C 8.348527 8.798952 9.029642 9.349476 9.199800 28 C 8.633526 8.990515 8.995589 9.219232 9.149837 29 C 7.788467 8.125176 7.983445 8.086722 8.024912 30 C 6.478321 6.915339 6.869567 6.946764 6.785771 31 C 9.999546 10.284677 10.206438 10.434254 10.433363 32 H 5.545079 6.156671 6.827320 6.427616 5.617476 33 H 5.554095 6.156224 6.029398 4.912751 3.902640 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727276 37 H 5.538455 6.342153 7.176936 7.585795 7.140505 38 H 7.184703 7.807690 8.355405 8.744870 8.444630 39 H 9.206381 9.654416 9.957203 10.338484 10.192686 40 H 8.290643 8.543281 8.221496 8.237874 8.248040 41 H 5.938972 6.356874 6.161889 6.097028 5.930161 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126399 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297427 7.325428 9.051928 9.463197 10.891765 33 H 5.004946 6.456869 8.791495 8.601552 9.775745 34 H 2.958483 3.054353 4.257487 4.664577 6.008186 35 H 4.881897 5.286497 6.702439 6.299593 7.006758 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298204 4.843574 2.718599 2.735295 2.162833 39 H 8.231052 6.870099 5.065384 4.654243 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406684 41 H 4.468933 3.733065 4.043131 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348503 43 H 3.087604 4.117348 6.093126 6.141650 7.420855 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615063 12.741046 11.366025 33 H 11.059406 12.181465 12.161588 11.015822 9.766574 34 H 6.925922 8.205653 8.662975 7.960902 6.633977 35 H 8.109492 8.965453 8.855017 7.866444 6.879987 36 H 6.272923 7.337069 7.316464 6.227066 4.935397 37 H 2.908882 4.244456 5.283865 5.315224 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615420 9.730286 9.748833 8.657924 7.388608 43 H 8.523301 9.739208 9.983626 9.070115 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059084 5.528203 6.130951 0.000000 35 H 9.979564 7.856899 7.020268 4.186049 0.000000 36 H 8.635646 6.863086 4.858801 3.969499 5.130491 37 H 6.626119 9.746421 9.768506 4.951928 7.499818 38 H 4.586281 11.770463 11.275057 6.809501 8.467540 39 H 2.674206 14.048231 13.162641 8.982842 9.873179 40 H 2.674191 13.215143 11.196200 8.583207 8.042600 41 H 4.599868 10.737708 8.880611 6.245247 6.215720 42 H 11.057461 5.194264 2.568160 4.799964 6.248134 43 H 11.346106 4.809642 3.514659 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626185 2.241153 0.000000 39 H 8.338169 4.694480 2.459337 0.000000 40 H 6.546316 6.338279 4.959182 4.301983 0.000000 41 H 4.127258 4.792601 4.296595 4.958214 2.482307 42 H 2.485812 7.482480 8.849639 10.700970 8.920960 43 H 3.241993 6.968884 8.559640 10.612449 9.504725 41 42 43 41 H 0.000000 42 H 6.565874 0.000000 43 H 7.118332 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966941110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000031 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2143 423. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2042 1750. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000169 -0.000000223 -0.000001098 2 9 0.000000247 0.000001453 -0.000000084 3 9 0.000000371 0.000001299 0.000000997 4 8 0.000000040 0.000000832 -0.000000780 5 1 0.000000153 0.000001274 -0.000000921 6 7 0.000000390 0.000002554 0.000000161 7 7 0.000000281 0.000001823 -0.000000549 8 7 0.000000205 0.000001645 -0.000000008 9 7 -0.000000094 -0.000000746 0.000000146 10 7 -0.000000440 -0.000003734 0.000000632 11 6 0.000000363 0.000002443 -0.000000399 12 6 0.000000275 0.000002047 0.000000328 13 6 0.000000177 0.000000968 -0.000000036 14 6 0.000000153 0.000000738 -0.000000249 15 6 0.000000109 0.000000790 0.000000283 16 6 0.000000058 0.000001046 -0.000000098 17 6 0.000000220 0.000001305 0.000000199 18 6 0.000000311 0.000001254 0.000000838 19 6 0.000000138 0.000001141 0.000001106 20 6 0.000000189 0.000001245 0.000000809 21 6 0.000000034 0.000000268 0.000000028 22 6 -0.000000106 -0.000000200 -0.000000240 23 6 -0.000000197 -0.000000752 -0.000000969 24 6 -0.000000144 -0.000000999 -0.000000476 25 6 -0.000000275 -0.000001646 -0.000000207 26 6 -0.000000288 -0.000001988 -0.000000686 27 6 -0.000000423 -0.000002745 -0.000000416 28 6 -0.000000338 -0.000002737 0.000000147 29 6 -0.000000206 -0.000002209 0.000000496 30 6 -0.000000264 -0.000001855 0.000000368 31 6 -0.000000564 -0.000003121 0.000000711 32 1 0.000000392 0.000002805 -0.000000711 33 1 0.000000303 0.000001869 0.000000794 34 1 0.000000116 0.000000992 -0.000000574 35 1 0.000000237 0.000001120 0.000001055 36 1 0.000000062 0.000000081 0.000000456 37 1 -0.000000243 -0.000001014 -0.000001400 38 1 -0.000000360 -0.000001912 -0.000001043 39 1 -0.000000470 -0.000002877 -0.000000633 40 1 -0.000000282 -0.000002390 0.000001133 41 1 -0.000000188 -0.000001451 0.000000727 42 1 0.000000148 0.000000841 0.000000461 43 1 0.000000079 0.000000764 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000058 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= -4.23D-11 DEPred=-1.07D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.50576815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43515 0.56485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.047300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646303 5.301175 7.296622 2 9 0 -1.111848 7.921416 3.842659 3 9 0 3.888672 9.620263 3.883441 4 8 0 3.115067 5.624585 4.903700 5 1 0 3.257119 5.387645 3.965591 6 7 0 5.256367 7.457095 0.950238 7 7 0 4.349514 6.053178 2.457975 8 7 0 4.951256 7.088496 3.082112 9 7 0 2.054173 7.542694 8.479314 10 7 0 -0.390710 9.413248 15.446716 11 6 0 4.555738 6.320167 1.180945 12 6 0 5.483449 7.914713 2.169804 13 6 0 4.939468 7.173641 4.534510 14 6 0 3.539693 6.927064 5.063237 15 6 0 2.419461 8.005472 4.927333 16 6 0 1.063554 7.509381 4.595159 17 6 0 0.117147 8.360200 4.154943 18 6 0 0.345675 9.791523 4.256647 19 6 0 1.633320 10.180033 4.202770 20 6 0 2.658832 9.344522 4.365244 21 6 0 3.075363 7.577892 6.296564 22 6 0 2.296008 6.917903 7.364736 23 6 0 1.008614 5.522756 8.872121 24 6 0 1.323588 6.765072 9.351143 25 6 0 0.953258 7.318339 10.667593 26 6 0 0.296755 6.535723 11.627017 27 6 0 -0.052133 7.069643 12.857132 28 6 0 0.257866 8.404601 13.144295 29 6 0 0.916766 9.196110 12.197401 30 6 0 1.259983 8.651467 10.969016 31 6 0 -0.101427 8.963265 14.419649 32 1 0 4.187720 5.672898 0.398150 33 1 0 6.011188 8.818561 2.437666 34 1 0 0.834426 6.458580 4.722407 35 1 0 -0.485732 10.427500 4.555498 36 1 0 3.702600 8.371882 6.689583 37 1 0 0.444427 4.734135 9.347967 38 1 0 0.058190 5.498449 11.419058 39 1 0 -0.559699 6.460531 13.596430 40 1 0 1.154573 10.228803 12.426618 41 1 0 1.769755 9.255039 10.227712 42 1 0 5.325957 8.148611 4.820327 43 1 0 5.584700 6.391732 4.943955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944118 5.281377 0.000000 4 O 2.826294 4.926262 4.195811 0.000000 5 H 3.701077 5.052027 4.280264 0.977940 0.000000 6 N 7.612959 7.009697 3.892758 4.855215 4.167970 7 N 5.593332 5.935836 3.868905 2.772927 1.977162 8 N 5.646178 6.167124 2.860255 2.972004 2.558033 9 N 2.567007 5.627227 5.366910 4.194002 5.144414 10 N 9.353214 11.721763 12.331475 11.738809 12.701510 11 C 6.848698 6.462990 4.317302 4.051946 3.210960 12 C 6.916540 6.804148 2.896337 4.281133 3.816735 13 C 4.688318 6.136469 2.741172 2.421634 2.518679 14 C 3.349096 4.910741 2.960916 1.379207 1.911671 15 C 3.677571 3.695095 2.419884 2.480535 2.911982 16 C 3.537467 2.338462 3.597729 2.802920 3.116062 17 C 4.643931 1.341820 3.985708 4.126954 4.327973 18 C 5.576406 2.406877 3.566712 5.044956 5.287282 19 C 5.777140 3.573090 2.345619 4.841382 5.065566 20 C 5.095768 4.064032 1.349323 3.786293 4.021758 21 C 2.868060 4.865428 3.264339 2.399387 3.203693 22 C 1.743722 5.002554 4.686015 2.898316 3.849625 23 C 1.714043 5.961998 7.069033 4.493983 5.398895 24 C 2.543265 6.132852 6.680384 4.928474 5.885577 25 C 3.989074 7.155983 7.742107 6.384723 7.345215 26 C 4.700820 8.031222 9.076299 7.346839 8.293327 27 C 6.077125 9.116427 10.127326 8.681960 9.635339 28 C 6.764192 9.414352 10.021177 9.154206 10.116627 29 C 6.302411 8.691481 8.839347 8.413466 9.367196 30 C 4.985998 7.546093 7.619313 7.027902 7.980541 31 C 8.197743 10.676101 11.285576 10.585174 11.547823 32 H 7.361107 6.708644 5.274313 4.631727 3.697841 33 H 7.418468 7.315498 2.690366 4.966923 4.657321 34 H 2.936888 2.588790 4.475323 2.435105 2.754834 35 H 6.191813 2.679667 4.498744 6.012902 6.305320 36 H 3.745144 5.611311 3.076932 3.328997 4.065004 37 H 2.444189 6.548983 8.099266 5.260868 6.108051 38 H 4.422160 8.039999 9.404651 7.197937 8.111694 39 H 6.774816 9.878011 11.140648 9.474506 10.415000 40 H 7.130230 9.173061 8.990633 9.035301 9.972286 41 H 4.923371 7.130995 6.698729 6.582946 7.508871 42 H 5.270653 6.515580 2.260377 3.356441 3.554378 43 H 4.715435 6.956763 3.797975 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613907 6.142407 0.000000 10 N 15.680047 14.229097 13.668376 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412551 12 C 1.322241 2.198673 1.340958 7.190844 14.595470 13 C 3.609401 2.432176 1.454939 4.901285 12.349206 14 C 4.488281 2.864766 2.437915 3.775625 11.377425 15 C 4.915897 3.692464 3.264303 3.600578 10.978903 16 C 5.555886 4.181581 4.192933 4.008628 11.112870 17 C 6.123505 5.110282 5.112417 4.808385 11.352135 18 C 6.363709 5.765516 5.467839 5.080070 11.220650 19 C 5.578515 5.239557 4.671421 5.041974 11.450370 20 C 4.687412 4.162815 3.462844 4.531861 11.493627 21 C 5.775341 4.322382 3.753822 2.410075 9.955274 22 C 7.085213 5.388966 5.041856 1.300434 8.874885 23 C 9.194635 7.251499 7.177756 2.308169 7.766552 24 C 9.301658 7.561666 7.250195 1.377874 6.863503 25 C 10.628405 8.974019 8.577665 2.459861 5.388405 26 C 11.808483 10.036386 9.746042 3.743066 4.831445 27 C 13.042408 11.337997 10.981133 4.881147 3.508998 28 C 13.212789 11.681961 11.180678 5.072638 2.595990 29 C 12.180106 10.794360 10.188603 4.225122 3.509229 30 C 10.852350 9.419879 8.847125 2.838791 4.832691 31 C 14.573934 13.090498 12.553251 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168227 33 H 2.153088 3.226285 2.128824 7.333983 14.511145 34 H 5.897445 4.200934 4.476120 4.096026 11.191149 35 H 7.402223 6.849373 6.548332 5.492682 10.938755 36 H 6.015904 4.868408 4.027414 2.570603 9.722500 37 H 10.054409 8.028797 8.069416 3.351693 7.732160 38 H 11.851309 9.951090 9.796684 4.099388 5.634643 39 H 13.955140 12.179142 11.887634 5.847074 3.488646 40 H 12.498575 11.270197 10.563906 4.858567 3.489129 41 H 10.072765 8.790671 8.116370 2.463721 5.650720 42 H 3.932000 3.305297 2.070177 4.945694 12.132590 43 H 4.146393 2.796498 2.086430 5.127192 12.455645 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630265 4.123133 2.682664 1.560883 0.000000 16 C 5.026572 5.057876 3.890900 2.586398 1.481530 17 C 5.719046 5.739027 4.980639 3.820039 2.454193 18 C 6.263775 5.854404 5.294662 4.365485 2.817868 19 C 5.707058 4.907965 4.480966 3.867360 2.423164 20 C 4.783799 3.852631 3.153200 2.665936 1.471834 21 C 5.472014 4.789830 2.596756 1.469787 1.577284 22 C 6.610820 6.175818 3.881168 2.616053 2.671887 23 C 8.507182 8.406347 6.082097 4.783935 4.869879 24 C 8.797549 8.378409 6.036677 4.829440 4.723306 25 C 10.196602 9.648353 7.316113 6.184783 5.964267 26 C 11.282988 10.873926 8.500904 7.331643 7.179958 27 C 12.574877 12.065479 9.705305 8.582910 8.358604 28 C 12.881704 12.164956 9.877300 8.846298 8.505895 29 C 11.953053 11.092758 8.887768 7.932503 7.518617 30 C 10.587884 9.788084 7.558137 6.561163 6.185760 31 C 14.280702 13.503667 11.239633 10.244331 9.867943 32 H 1.080353 3.137420 4.463947 4.874004 5.392694 33 H 3.152722 1.080370 2.872473 4.071815 4.445229 34 H 5.138995 5.499956 4.171089 2.766606 2.224232 35 H 7.326268 6.901938 6.326202 5.358628 3.800608 36 H 5.939905 4.879429 2.758616 2.181522 2.210481 37 H 9.280012 9.329193 7.023244 5.722632 5.843322 38 H 11.212587 10.991836 8.604077 7.386356 7.348691 39 H 13.428762 13.007769 10.623923 9.478293 9.295992 40 H 12.381862 11.370858 9.270643 8.414847 7.923535 41 H 9.910559 8.973176 6.840457 5.934977 5.484301 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901811 3.166328 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734914 4.063572 3.637938 2.650372 22 C 3.088584 4.138892 4.660655 4.591152 3.875187 23 C 4.716154 5.576519 6.321745 6.624449 6.135231 24 C 4.820892 5.567802 6.005798 6.185761 5.770236 25 C 6.076440 6.648245 6.898263 7.102514 6.836228 26 C 7.140239 7.693689 8.057603 8.377758 8.136467 27 C 8.348553 8.798993 9.029686 9.349506 9.199814 28 C 8.633555 8.990563 8.995640 9.219267 9.149854 29 C 7.788498 8.125224 7.983498 8.086760 8.024931 30 C 6.478348 6.915381 6.869613 6.946796 6.785787 31 C 9.999579 10.284729 10.206495 10.434294 10.433382 32 H 5.545085 6.156675 6.827326 6.427625 5.617486 33 H 5.554081 6.156205 6.029377 4.912732 3.902625 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390901 4.382180 3.706153 2.727275 37 H 5.538456 6.342157 7.176940 7.585798 7.140504 38 H 7.184720 7.807718 8.355433 8.744888 8.444638 39 H 9.206406 9.654456 9.957246 10.338513 10.192700 40 H 8.290675 8.543333 8.221555 8.237915 8.248061 41 H 5.938999 6.356916 6.161935 6.097061 5.930177 42 H 4.315947 5.255398 5.274477 4.259533 2.958185 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100861 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488301 5.517897 4.955750 3.765188 2.422328 30 C 5.126400 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297430 7.325431 9.051931 9.463201 10.891771 33 H 5.004939 6.456863 8.791490 8.601545 9.775736 34 H 2.958484 3.054358 4.257492 4.664591 6.008206 35 H 4.881902 5.286508 6.702449 6.299621 7.006803 36 H 1.085501 2.132695 4.487601 3.914772 4.949081 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298203 4.843573 2.718599 2.735295 2.162833 39 H 8.231052 6.870098 5.065384 4.654243 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406684 41 H 4.468933 3.733065 4.043130 2.677196 2.147317 42 H 2.751394 4.143580 6.477006 6.201728 7.348495 43 H 3.087605 4.117346 6.093126 6.141642 7.420842 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915180 13.234557 13.615071 12.741055 11.366033 33 H 11.059397 12.181455 12.161578 11.015812 9.766565 34 H 6.925942 8.205677 8.663002 7.960929 6.634001 35 H 8.109537 8.965509 8.855083 7.866512 6.880045 36 H 6.272919 7.337064 7.316459 6.227061 4.935391 37 H 2.908882 4.244456 5.283865 5.315224 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615411 9.730276 9.748821 8.657912 7.388598 43 H 8.523287 9.739191 9.983606 9.070096 7.753125 31 32 33 34 35 31 C 0.000000 32 H 15.027500 0.000000 33 H 13.451874 4.168915 0.000000 34 H 10.059114 5.528207 6.130939 0.000000 35 H 9.979637 7.856904 7.020247 4.186049 0.000000 36 H 8.635640 6.863089 4.858796 3.969500 5.130498 37 H 6.626119 9.746423 9.768502 4.951931 7.499824 38 H 4.586282 11.770466 11.275049 6.809517 8.467576 39 H 2.674206 14.048236 13.162631 8.982865 9.873234 40 H 2.674191 13.215154 11.196189 8.583236 8.042674 41 H 4.599868 10.737718 8.880602 6.245271 6.215778 42 H 11.057448 5.194265 2.568160 4.799963 6.248136 43 H 11.346084 4.809638 3.514665 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626181 2.241154 0.000000 39 H 8.338164 4.694480 2.459337 0.000000 40 H 6.546309 6.338279 4.959182 4.301983 0.000000 41 H 4.127253 4.792601 4.296595 4.958214 2.482307 42 H 2.485811 7.482481 8.849632 10.700960 8.920948 43 H 3.241992 6.968886 8.559628 10.612431 9.504704 41 42 43 41 H 0.000000 42 H 6.565865 0.000000 43 H 7.118317 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277743 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3959411672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000024 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000074 -0.000000128 -0.000001021 2 9 0.000000264 0.000001475 -0.000000036 3 9 0.000000215 0.000001273 0.000001010 4 8 0.000000085 0.000000811 -0.000000826 5 1 0.000000099 0.000001282 -0.000000887 6 7 0.000000378 0.000002526 0.000000135 7 7 0.000000240 0.000001949 -0.000000518 8 7 0.000000232 0.000001562 -0.000000054 9 7 -0.000000092 -0.000000645 -0.000000061 10 7 -0.000000523 -0.000003692 0.000000639 11 6 0.000000328 0.000002492 -0.000000438 12 6 0.000000333 0.000001990 0.000000376 13 6 0.000000162 0.000000963 0.000000003 14 6 0.000000057 0.000000867 -0.000000155 15 6 0.000000186 0.000000887 0.000000153 16 6 0.000000186 0.000001047 -0.000000114 17 6 0.000000084 0.000001306 0.000000160 18 6 0.000000214 0.000001239 0.000000865 19 6 0.000000301 0.000001180 0.000001134 20 6 0.000000238 0.000001095 0.000000801 21 6 0.000000081 0.000000223 0.000000108 22 6 -0.000000046 -0.000000219 -0.000000342 23 6 -0.000000187 -0.000000887 -0.000000988 24 6 -0.000000209 -0.000001089 -0.000000426 25 6 -0.000000246 -0.000001619 -0.000000191 26 6 -0.000000366 -0.000002049 -0.000000532 27 6 -0.000000407 -0.000002550 -0.000000378 28 6 -0.000000393 -0.000002697 0.000000240 29 6 -0.000000313 -0.000002314 0.000000649 30 6 -0.000000215 -0.000001725 0.000000434 31 6 -0.000000414 -0.000003280 0.000000408 32 1 0.000000357 0.000002816 -0.000000712 33 1 0.000000345 0.000001856 0.000000797 34 1 0.000000105 0.000000987 -0.000000583 35 1 0.000000244 0.000001111 0.000001090 36 1 0.000000029 0.000000044 0.000000437 37 1 -0.000000247 -0.000001021 -0.000001375 38 1 -0.000000356 -0.000001929 -0.000001063 39 1 -0.000000467 -0.000002868 -0.000000686 40 1 -0.000000285 -0.000002414 0.000001097 41 1 -0.000000165 -0.000001456 0.000000709 42 1 0.000000161 0.000000824 0.000000449 43 1 0.000000080 0.000000776 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000024 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= 2.64D-11 DEPred=-2.05D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.26004363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89398 0.10602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22963 0.00000 0.00000 0.00001 0.00001 1.22964 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 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0.00000 0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.378095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646327 5.301164 7.296628 2 9 0 -1.111849 7.921431 3.842695 3 9 0 3.888676 9.620258 3.883436 4 8 0 3.115069 5.624581 4.903697 5 1 0 3.257110 5.387646 3.965585 6 7 0 5.256359 7.457096 0.950229 7 7 0 4.349495 6.053185 2.457964 8 7 0 4.951253 7.088493 3.082103 9 7 0 2.054182 7.542689 8.479313 10 7 0 -0.390746 9.413262 15.446695 11 6 0 4.555717 6.320176 1.180934 12 6 0 5.483451 7.914707 2.169796 13 6 0 4.939471 7.173634 4.534501 14 6 0 3.539699 6.927059 5.063235 15 6 0 2.419469 8.005470 4.927339 16 6 0 1.063558 7.509384 4.595173 17 6 0 0.117150 8.360208 4.154971 18 6 0 0.345684 9.791530 4.256679 19 6 0 1.633329 10.180035 4.202792 20 6 0 2.658841 9.344520 4.365252 21 6 0 3.075377 7.577885 6.296566 22 6 0 2.296022 6.917896 7.364739 23 6 0 1.008632 5.522747 8.872126 24 6 0 1.323598 6.765067 9.351144 25 6 0 0.953260 7.318337 10.667590 26 6 0 0.296764 6.535720 11.627017 27 6 0 -0.052133 7.069643 12.857128 28 6 0 0.257849 8.404607 13.144283 29 6 0 0.916742 9.196118 12.197386 30 6 0 1.259969 8.651471 10.969004 31 6 0 -0.101454 8.963275 14.419633 32 1 0 4.187688 5.672914 0.398139 33 1 0 6.011203 8.818548 2.437659 34 1 0 0.834429 6.458583 4.722419 35 1 0 -0.485718 10.427509 4.555542 36 1 0 3.702618 8.371873 6.689584 37 1 0 0.444448 4.734125 9.347973 38 1 0 0.058213 5.498441 11.419065 39 1 0 -0.559693 6.460530 13.596429 40 1 0 1.154536 10.228815 12.426596 41 1 0 1.769734 9.255045 10.227699 42 1 0 5.325965 8.148602 4.820319 43 1 0 5.584704 6.391722 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826292 4.926265 4.195811 0.000000 5 H 3.701074 5.052027 4.280260 0.977940 0.000000 6 N 7.612960 7.009711 3.892753 4.855218 4.167972 7 N 5.593329 5.935833 3.868893 2.772926 1.977162 8 N 5.646176 6.167130 2.860251 2.972005 2.558035 9 N 2.567007 5.627204 5.366912 4.194002 5.144413 10 N 9.353214 11.721705 12.331475 11.738810 12.701509 11 C 6.848697 6.462994 4.317290 4.051947 3.210961 12 C 6.916542 6.804163 2.896338 4.281136 3.816738 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960917 1.379207 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911978 16 C 3.537473 2.338462 3.597728 2.802921 3.116059 17 C 4.643937 1.341820 3.985707 4.126956 4.327972 18 C 5.576410 2.406877 3.566712 5.044957 5.287281 19 C 5.777143 3.573089 2.345619 4.841382 5.065563 20 C 5.095772 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865426 3.264343 2.399387 3.203692 22 C 1.743722 5.002546 4.686019 2.898315 3.849624 23 C 1.714043 5.961988 7.069036 4.493982 5.398893 24 C 2.543265 6.132828 6.680387 4.928474 5.885575 25 C 3.989074 7.155947 7.742109 6.384724 7.345213 26 C 4.700821 8.031193 9.076302 7.346840 8.293326 27 C 6.077125 9.116389 10.127328 8.681961 9.635338 28 C 6.764192 9.414301 10.021177 9.154207 10.116625 29 C 6.302411 8.691425 8.839347 8.413467 9.367194 30 C 4.985998 7.546043 7.619313 7.027903 7.980539 31 C 8.197743 10.676045 11.285575 10.585176 11.547822 32 H 7.361106 6.708643 5.274298 4.631727 3.697841 33 H 7.418471 7.315519 2.690377 4.966926 4.657324 34 H 2.936895 2.588790 4.475322 2.435106 2.754831 35 H 6.191816 2.679668 4.498744 6.012902 6.305318 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444189 6.548974 8.099270 5.260867 6.108049 38 H 4.422160 8.039981 9.404654 7.197937 8.111694 39 H 6.774816 9.877977 11.140650 9.474507 10.414999 40 H 7.130230 9.172997 8.990632 9.035302 9.972284 41 H 4.923370 7.130941 6.698728 6.582947 7.508870 42 H 5.270651 6.515582 2.260381 3.356441 3.554379 43 H 4.715429 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680048 14.229095 13.668381 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595476 13 C 3.609401 2.432177 1.454939 4.901290 12.349216 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915899 3.692456 3.264302 3.600572 10.978891 16 C 5.555892 4.181574 4.192934 4.008614 11.112843 17 C 6.123516 5.110277 5.112421 4.808364 11.352089 18 C 6.363719 5.765510 5.467842 5.080048 11.220600 19 C 5.578522 5.239549 4.671423 5.041958 11.450335 20 C 4.687414 4.162806 3.462843 4.531855 11.493611 21 C 5.775343 4.322378 3.753822 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251496 7.177756 2.308169 7.766552 24 C 9.301660 7.561663 7.250196 1.377874 6.863502 25 C 10.628406 8.974017 8.577667 2.459861 5.388405 26 C 11.808485 10.036384 9.746044 3.743066 4.831445 27 C 13.042410 11.337995 10.981136 4.881147 3.508998 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180107 10.794358 10.188608 4.225123 3.509229 30 C 10.852351 9.419877 8.847129 2.838791 4.832691 31 C 14.573935 13.090496 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168219 33 H 2.153088 3.226285 2.128824 7.333990 14.511156 34 H 5.897450 4.200929 4.476122 4.096015 11.191125 35 H 7.402235 6.849367 6.548335 5.492655 10.938690 36 H 6.015906 4.868406 4.027415 2.570606 9.722505 37 H 10.054410 8.028795 8.069415 3.351693 7.732159 38 H 11.851311 9.951089 9.796685 4.099388 5.634642 39 H 13.955141 12.179140 11.887636 5.847074 3.488646 40 H 12.498575 11.270195 10.563912 4.858568 3.489129 41 H 10.072766 8.790668 8.116374 2.463721 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132602 43 H 4.146392 2.796503 2.086430 5.127199 12.455664 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682664 1.560882 0.000000 16 C 5.026571 5.057885 3.890901 2.586398 1.481530 17 C 5.719047 5.739040 4.980641 3.820039 2.454194 18 C 6.263775 5.854417 5.294663 4.365485 2.817868 19 C 5.707055 4.907976 4.480966 3.867358 2.423163 20 C 4.783793 3.852638 3.153200 2.665935 1.471834 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783935 4.869879 24 C 8.797547 8.378413 6.036680 4.829441 4.723302 25 C 10.196600 9.648357 7.316119 6.184784 5.964260 26 C 11.282986 10.873930 8.500909 7.331644 7.179953 27 C 12.574875 12.065484 9.705311 8.582911 8.358597 28 C 12.881701 12.164961 9.877308 8.846299 8.505885 29 C 11.953049 11.092764 8.887778 7.932505 7.518604 30 C 10.587880 9.788090 7.558146 6.561164 6.185748 31 C 14.280698 13.503672 11.239643 10.244332 9.867932 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445239 34 H 5.138994 5.499963 4.171090 2.766606 2.224232 35 H 7.326269 6.901952 6.326201 5.358627 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280012 9.329195 7.023244 5.722632 5.843322 38 H 11.212587 10.991839 8.604079 7.386356 7.348689 39 H 13.428761 13.007773 10.623928 9.478294 9.295986 40 H 12.381858 11.370865 9.270655 8.414849 7.923521 41 H 9.910555 8.973182 6.840468 5.934979 5.484287 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716150 5.576512 6.321737 6.624444 6.135231 24 C 4.820880 5.567783 6.005778 6.185747 5.770231 25 C 6.076422 6.648217 6.898232 7.102494 6.836219 26 C 7.140226 7.693666 8.057579 8.377742 8.136461 27 C 8.348535 8.798964 9.029654 9.349484 9.199805 28 C 8.633531 8.990523 8.995597 9.219238 9.149841 29 C 7.788470 8.125179 7.983448 8.086725 8.024915 30 C 6.478323 6.915340 6.869568 6.946764 6.785773 31 C 9.999553 10.284686 10.206447 10.434261 10.433367 32 H 5.545080 6.156672 6.827322 6.427618 5.617477 33 H 5.554094 6.156224 6.029397 4.912751 3.902639 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538453 6.342151 7.176933 7.585793 7.140504 38 H 7.184713 7.807704 8.355419 8.744879 8.444636 39 H 9.206391 9.654430 9.957218 10.338494 10.192693 40 H 8.290644 8.543281 8.221497 8.237875 8.248041 41 H 5.938969 6.356870 6.161883 6.097025 5.930160 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100861 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955750 3.765188 2.422328 30 C 5.126400 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297427 7.325428 9.051928 9.463197 10.891766 33 H 5.004945 6.456869 8.791494 8.601551 9.775744 34 H 2.958483 3.054354 4.257488 4.664580 6.008190 35 H 4.881897 5.286496 6.702437 6.299595 7.006763 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298203 4.843573 2.718600 2.735295 2.162833 39 H 8.231052 6.870098 5.065384 4.654243 3.406311 40 H 6.949413 6.155288 5.899375 4.635143 3.406684 41 H 4.468934 3.733066 4.043130 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348501 43 H 3.087604 4.117347 6.093126 6.141648 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615064 12.741047 11.366026 33 H 11.059404 12.181463 12.161588 11.015823 9.766575 34 H 6.925930 8.205661 8.662981 7.960904 6.633978 35 H 8.109504 8.965467 8.855026 7.866447 6.879988 36 H 6.272921 7.337067 7.316463 6.227067 4.935397 37 H 2.908882 4.244456 5.283865 5.315223 4.317223 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615416 9.730283 9.748832 8.657925 7.388609 43 H 8.523295 9.739202 9.983621 9.070114 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059091 5.528203 6.130950 0.000000 35 H 9.979575 7.856901 7.020268 4.186049 0.000000 36 H 8.635645 6.863086 4.858801 3.969500 5.130491 37 H 6.626119 9.746420 9.768506 4.951928 7.499815 38 H 4.586282 11.770464 11.275054 6.809511 8.467556 39 H 2.674206 14.048232 13.162638 8.982851 9.873197 40 H 2.674191 13.215144 11.196202 8.583208 8.042599 41 H 4.599868 10.737709 8.880614 6.245246 6.215713 42 H 11.057459 5.194264 2.568160 4.799964 6.248134 43 H 11.346101 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626182 2.241155 0.000000 39 H 8.338166 4.694481 2.459337 0.000000 40 H 6.546317 6.338278 4.959182 4.301983 0.000000 41 H 4.127261 4.792600 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849634 10.700966 8.920962 43 H 3.241993 6.968885 8.559631 10.612440 9.504726 41 42 43 41 H 0.000000 42 H 6.565878 0.000000 43 H 7.118336 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966010419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000012 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2848 1779. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2614 616. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000119 -0.000000188 -0.000001085 2 9 0.000000077 0.000001410 -0.000000113 3 9 0.000000321 0.000001323 0.000001006 4 8 0.000000074 0.000000904 -0.000000808 5 1 0.000000148 0.000001257 -0.000000919 6 7 0.000000391 0.000002563 0.000000141 7 7 0.000000254 0.000001816 -0.000000554 8 7 0.000000249 0.000001642 -0.000000030 9 7 -0.000000122 -0.000000773 0.000000007 10 7 -0.000000471 -0.000003698 0.000000675 11 6 0.000000353 0.000002453 -0.000000363 12 6 0.000000285 0.000002022 0.000000332 13 6 0.000000120 0.000000977 -0.000000010 14 6 0.000000153 0.000000705 -0.000000233 15 6 -0.000000055 0.000000784 0.000000255 16 6 0.000000124 0.000001067 -0.000000094 17 6 0.000000484 0.000001219 0.000000285 18 6 0.000000208 0.000001228 0.000000839 19 6 0.000000192 0.000001335 0.000001063 20 6 0.000000271 0.000001065 0.000000843 21 6 -0.000000007 0.000000261 0.000000026 22 6 -0.000000058 -0.000000183 -0.000000226 23 6 -0.000000198 -0.000000769 -0.000000990 24 6 -0.000000130 -0.000000967 -0.000000417 25 6 -0.000000261 -0.000001630 -0.000000205 26 6 -0.000000320 -0.000001992 -0.000000664 27 6 -0.000000402 -0.000002475 -0.000000338 28 6 -0.000000380 -0.000002675 0.000000282 29 6 -0.000000310 -0.000002334 0.000000707 30 6 -0.000000247 -0.000001847 0.000000391 31 6 -0.000000451 -0.000003301 0.000000348 32 1 0.000000392 0.000002816 -0.000000712 33 1 0.000000304 0.000001867 0.000000795 34 1 0.000000120 0.000001084 -0.000000597 35 1 0.000000235 0.000001139 0.000001071 36 1 0.000000048 0.000000068 0.000000452 37 1 -0.000000255 -0.000001048 -0.000001372 38 1 -0.000000381 -0.000001936 -0.000001073 39 1 -0.000000485 -0.000002876 -0.000000684 40 1 -0.000000257 -0.000002430 0.000001106 41 1 -0.000000147 -0.000001459 0.000000710 42 1 0.000000142 0.000000833 0.000000460 43 1 0.000000111 0.000000744 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000049 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= 5.00D-12 DEPred=-5.38D-12 R=-9.30D-01 Trust test=-9.30D-01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.92200454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.03304 1.03304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00001 0.00000 3.06664 D55 -2.48407 -0.00000 -0.00000 0.00001 0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 -0.00001 0.00001 0.00000 1.22964 D58 -2.04924 -0.00000 -0.00001 0.00001 0.00000 -2.04923 D59 -0.20644 -0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 -0.00000 0.00000 -0.00000 0.00490 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.251940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646344 5.301157 7.296634 2 9 0 -1.111851 7.921430 3.842714 3 9 0 3.888674 9.620257 3.883434 4 8 0 3.115073 5.624579 4.903696 5 1 0 3.257110 5.387646 3.965584 6 7 0 5.256352 7.457100 0.950224 7 7 0 4.349488 6.053189 2.457959 8 7 0 4.951250 7.088495 3.082098 9 7 0 2.054186 7.542687 8.479313 10 7 0 -0.390764 9.413270 15.446684 11 6 0 4.555706 6.320182 1.180929 12 6 0 5.483449 7.914708 2.169791 13 6 0 4.939474 7.173633 4.534496 14 6 0 3.539702 6.927057 5.063234 15 6 0 2.419473 8.005468 4.927342 16 6 0 1.063560 7.509382 4.595181 17 6 0 0.117150 8.360207 4.154984 18 6 0 0.345685 9.791529 4.256694 19 6 0 1.633330 10.180034 4.202802 20 6 0 2.658842 9.344519 4.365256 21 6 0 3.075384 7.577882 6.296567 22 6 0 2.296031 6.917893 7.364741 23 6 0 1.008647 5.522741 8.872130 24 6 0 1.323605 6.765064 9.351144 25 6 0 0.953262 7.318336 10.667588 26 6 0 0.296756 6.535723 11.627012 27 6 0 -0.052146 7.069649 12.857121 28 6 0 0.257841 8.404611 13.144277 29 6 0 0.916743 9.196118 12.197383 30 6 0 1.259975 8.651469 10.969004 31 6 0 -0.101468 8.963282 14.419624 32 1 0 4.187673 5.672923 0.398134 33 1 0 6.011205 8.818546 2.437654 34 1 0 0.834431 6.458581 4.722427 35 1 0 -0.485716 10.427507 4.555562 36 1 0 3.702626 8.371869 6.689585 37 1 0 0.444466 4.734117 9.347979 38 1 0 0.058200 5.498445 11.419058 39 1 0 -0.559714 6.460539 13.596418 40 1 0 1.154540 10.228815 12.426595 41 1 0 1.769748 9.255040 10.227701 42 1 0 5.325968 8.148601 4.820314 43 1 0 5.584708 6.391721 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701073 5.052027 4.280259 0.977940 0.000000 6 N 7.612961 7.009715 3.892751 4.855219 4.167974 7 N 5.593328 5.935831 3.868889 2.772925 1.977162 8 N 5.646175 6.167131 2.860249 2.972005 2.558035 9 N 2.567007 5.627192 5.366912 4.194003 5.144413 10 N 9.353214 11.721675 12.331472 11.738811 12.701508 11 C 6.848697 6.462994 4.317286 4.051948 3.210962 12 C 6.916542 6.804168 2.896339 4.281137 3.816740 13 C 4.688313 6.136472 2.741173 2.421634 2.518682 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677577 3.695095 2.419884 2.480535 2.911977 16 C 3.537477 2.338462 3.597728 2.802922 3.116058 17 C 4.643941 1.341820 3.985707 4.126957 4.327972 18 C 5.576414 2.406877 3.566712 5.044958 5.287280 19 C 5.777145 3.573089 2.345619 4.841383 5.065562 20 C 5.095774 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743722 5.002542 4.686020 2.898315 3.849623 23 C 1.714043 5.961983 7.069037 4.493982 5.398892 24 C 2.543265 6.132816 6.680387 4.928475 5.885574 25 C 3.989074 7.155929 7.742108 6.384724 7.345213 26 C 4.700821 8.031168 9.076300 7.346841 8.293326 27 C 6.077125 9.116361 10.127326 8.681963 9.635338 28 C 6.764192 9.414276 10.021175 9.154208 10.116625 29 C 6.302411 8.691405 8.839345 8.413467 9.367193 30 C 4.985998 7.546027 7.619312 7.027903 7.980538 31 C 8.197743 10.676017 11.285573 10.585176 11.547821 32 H 7.361105 6.708642 5.274293 4.631727 3.697841 33 H 7.418472 7.315527 2.690382 4.966927 4.657326 34 H 2.936899 2.588791 4.475322 2.435107 2.754830 35 H 6.191819 2.679667 4.498744 6.012903 6.305317 36 H 3.745141 5.611306 3.076941 3.328997 4.065004 37 H 2.444189 6.548972 8.099271 5.260867 6.108048 38 H 4.422161 8.039954 9.404653 7.197939 8.111695 39 H 6.774817 9.877945 11.140648 9.474508 10.415000 40 H 7.130230 9.172980 8.990630 9.035302 9.972283 41 H 4.923370 7.130931 6.698728 6.582946 7.508868 42 H 5.270649 6.515583 2.260382 3.356441 3.554380 43 H 4.715426 6.956766 3.797977 2.586352 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613903 6.142410 0.000000 10 N 15.680048 14.229094 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190850 14.595478 13 C 3.609401 2.432177 1.454939 4.901292 12.349221 14 C 4.488283 2.864761 2.437915 3.775626 11.377427 15 C 4.915899 3.692452 3.264301 3.600569 10.978884 16 C 5.555894 4.181571 4.192935 4.008607 11.112829 17 C 6.123520 5.110275 5.112422 4.808354 11.352066 18 C 6.363722 5.765507 5.467843 5.080037 11.220575 19 C 5.578524 5.239546 4.671423 5.041950 11.450317 20 C 4.687414 4.162802 3.462842 4.531851 11.493602 21 C 5.775344 4.322377 3.753822 2.410076 9.955274 22 C 7.085215 5.388961 5.041857 1.300434 8.874885 23 C 9.194637 7.251495 7.177756 2.308169 7.766552 24 C 9.301660 7.561662 7.250197 1.377874 6.863502 25 C 10.628406 8.974016 8.577669 2.459861 5.388405 26 C 11.808486 10.036384 9.746047 3.743067 4.831445 27 C 13.042410 11.337995 10.981138 4.881148 3.508997 28 C 13.212790 11.681958 11.180684 5.072638 2.595990 29 C 12.180106 10.794356 10.188609 4.225122 3.509229 30 C 10.852350 9.419875 8.847129 2.838790 4.832691 31 C 14.573934 13.090495 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168215 33 H 2.153088 3.226285 2.128824 7.333993 14.511160 34 H 5.897452 4.200926 4.476122 4.096008 11.191112 35 H 7.402238 6.849364 6.548336 5.492641 10.938658 36 H 6.015907 4.868405 4.027415 2.570608 9.722508 37 H 10.054411 8.028793 8.069415 3.351693 7.732160 38 H 11.851313 9.951090 9.796688 4.099389 5.634642 39 H 13.955142 12.179141 11.887640 5.847075 3.488646 40 H 12.498574 11.270192 10.563911 4.858567 3.489129 41 H 10.072764 8.790665 8.116373 2.463720 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132607 43 H 4.146391 2.796505 2.086430 5.127204 12.455674 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630258 4.123140 2.682663 1.560881 0.000000 16 C 5.026569 5.057888 3.890902 2.586398 1.481530 17 C 5.719046 5.739045 4.980642 3.820039 2.454194 18 C 6.263774 5.854422 5.294663 4.365485 2.817868 19 C 5.707053 4.907979 4.480966 3.867358 2.423162 20 C 4.783790 3.852640 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507180 8.406350 6.082098 4.783935 4.869879 24 C 8.797546 8.378415 6.036682 4.829441 4.723299 25 C 10.196599 9.648359 7.316122 6.184784 5.964256 26 C 11.282986 10.873933 8.500914 7.331645 7.179948 27 C 12.574874 12.065487 9.705316 8.582912 8.358591 28 C 12.881699 12.164963 9.877313 8.846300 8.505879 29 C 11.953046 11.092765 8.887781 7.932505 7.518600 30 C 10.587878 9.788091 7.558148 6.561164 6.185744 31 C 14.280696 13.503674 11.239648 10.244333 9.867926 32 H 1.080353 3.137420 4.463948 4.874001 5.392683 33 H 3.152722 1.080370 2.872472 4.071821 4.445243 34 H 5.138993 5.499966 4.171090 2.766607 2.224232 35 H 7.326268 6.901956 6.326201 5.358626 3.800607 36 H 5.939903 4.879433 2.758617 2.181523 2.210482 37 H 9.280011 9.329196 7.023243 5.722631 5.843323 38 H 11.212587 10.991843 8.604085 7.386358 7.348684 39 H 13.428760 13.007777 10.623935 9.478295 9.295980 40 H 12.381855 11.370865 9.270656 8.414848 7.923516 41 H 9.910552 8.973182 6.840468 5.934977 5.484284 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901815 3.166324 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138880 4.660643 4.591143 3.875185 23 C 4.716148 5.576508 6.321734 6.624442 6.135230 24 C 4.820873 5.567773 6.005768 6.185740 5.770228 25 C 6.076413 6.648202 6.898217 7.102483 6.836214 26 C 7.140213 7.693647 8.057559 8.377728 8.136454 27 C 8.348521 8.798942 9.029631 9.349468 9.199797 28 C 8.633519 8.990503 8.995575 9.219222 9.149833 29 C 7.788460 8.125163 7.983430 8.086712 8.024908 30 C 6.478314 6.915327 6.869553 6.946754 6.785768 31 C 9.999539 10.284664 10.206423 10.434244 10.433358 32 H 5.545077 6.156670 6.827319 6.427614 5.617473 33 H 5.554100 6.156231 6.029405 4.912758 3.902644 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706148 2.727277 37 H 5.538453 6.342149 7.176932 7.585793 7.140504 38 H 7.184700 7.807684 8.355398 8.744865 8.444629 39 H 9.206376 9.654406 9.957193 10.338477 10.192684 40 H 8.290635 8.543267 8.221480 8.237863 8.248035 41 H 5.938964 6.356862 6.161874 6.097018 5.930157 42 H 4.315948 5.255400 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297426 7.325427 9.051927 9.463195 10.891763 33 H 5.004948 6.456871 8.791496 8.601554 9.775748 34 H 2.958483 3.054352 4.257485 4.664574 6.008181 35 H 4.881895 5.286492 6.702433 6.299583 7.006744 36 H 1.085501 2.132696 4.487601 3.914775 4.949086 37 H 4.931516 3.482873 1.080120 2.213061 2.945918 38 H 6.298204 4.843574 2.718600 2.735295 2.162833 39 H 8.231052 6.870099 5.065385 4.654243 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406685 41 H 4.468933 3.733065 4.043131 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348505 43 H 3.087604 4.117348 6.093127 6.141652 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915174 13.234549 13.615060 12.741043 11.366022 33 H 11.059408 12.181468 12.161591 11.015826 9.766578 34 H 6.925918 8.205648 8.662969 7.960895 6.633971 35 H 8.109479 8.965438 8.854999 7.866425 6.879970 36 H 6.272924 7.337070 7.316465 6.227068 4.935398 37 H 2.908882 4.244456 5.283865 5.315224 4.317224 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615422 9.730289 9.748836 8.657927 7.388611 43 H 8.523304 9.739212 9.983630 9.070120 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059078 5.528201 6.130955 0.000000 35 H 9.979545 7.856898 7.020276 4.186049 0.000000 36 H 8.635647 6.863085 4.858803 3.969499 5.130488 37 H 6.626119 9.746419 9.768507 4.951927 7.499813 38 H 4.586281 11.770462 11.275059 6.809498 8.467531 39 H 2.674206 14.048229 13.162644 8.982837 9.873165 40 H 2.674191 13.215140 11.196204 8.583200 8.042579 41 H 4.599868 10.737706 8.880615 6.245241 6.215702 42 H 11.057464 5.194264 2.568160 4.799964 6.248134 43 H 11.346111 4.809643 3.514657 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626185 2.241154 0.000000 39 H 8.338170 4.694480 2.459337 0.000000 40 H 6.546317 6.338279 4.959182 4.301983 0.000000 41 H 4.127260 4.792601 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849641 10.700973 8.920964 43 H 3.241993 6.968885 8.559642 10.612453 9.504730 41 42 43 41 H 0.000000 42 H 6.565877 0.000000 43 H 7.118337 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969382858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000017 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2304 1576. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000136 -0.000000160 -0.000001042 2 9 0.000000148 0.000001419 -0.000000089 3 9 0.000000280 0.000001301 0.000001033 4 8 0.000000054 0.000000955 -0.000000828 5 1 0.000000150 0.000001253 -0.000000917 6 7 0.000000409 0.000002567 0.000000088 7 7 0.000000264 0.000001883 -0.000000516 8 7 0.000000254 0.000001609 -0.000000091 9 7 -0.000000081 -0.000000735 0.000000023 10 7 -0.000000464 -0.000003723 0.000000625 11 6 0.000000329 0.000002419 -0.000000336 12 6 0.000000269 0.000002000 0.000000429 13 6 0.000000075 0.000000987 -0.000000029 14 6 0.000000217 0.000000647 -0.000000248 15 6 0.000000050 0.000000859 0.000000332 16 6 0.000000101 0.000001057 -0.000000105 17 6 0.000000355 0.000001279 0.000000223 18 6 0.000000237 0.000001220 0.000000848 19 6 0.000000213 0.000001228 0.000001090 20 6 0.000000258 0.000001139 0.000000773 21 6 -0.000000040 0.000000274 0.000000004 22 6 -0.000000048 -0.000000229 -0.000000275 23 6 -0.000000201 -0.000000741 -0.000001002 24 6 -0.000000178 -0.000001065 -0.000000400 25 6 -0.000000263 -0.000001609 -0.000000183 26 6 -0.000000288 -0.000001998 -0.000000662 27 6 -0.000000381 -0.000002537 -0.000000343 28 6 -0.000000363 -0.000002747 0.000000178 29 6 -0.000000305 -0.000002276 0.000000647 30 6 -0.000000277 -0.000001855 0.000000363 31 6 -0.000000501 -0.000003200 0.000000559 32 1 0.000000394 0.000002816 -0.000000729 33 1 0.000000316 0.000001874 0.000000786 34 1 0.000000111 0.000001022 -0.000000593 35 1 0.000000243 0.000001144 0.000001075 36 1 0.000000050 0.000000070 0.000000455 37 1 -0.000000250 -0.000001040 -0.000001382 38 1 -0.000000347 -0.000001944 -0.000001063 39 1 -0.000000458 -0.000002884 -0.000000662 40 1 -0.000000286 -0.000002410 0.000001105 41 1 -0.000000172 -0.000001445 0.000000700 42 1 0.000000142 0.000000830 0.000000464 43 1 0.000000120 0.000000744 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 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= -2.09D-11 DEPred=-4.25D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.89434723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54820 0.45180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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-0.00001 3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 -0.00000 -0.00000 -0.00001 -0.00001 0.52023 D57 1.22964 -0.00000 -0.00000 -0.00002 -0.00002 1.22963 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04925 D59 -0.20644 -0.00000 -0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 0.00001 0.00001 2.74661 D74 -0.25212 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 -0.00000 -0.00000 -0.00004 -0.00004 -0.11296 D76 3.01544 -0.00000 -0.00000 -0.00004 -0.00004 3.01540 D77 1.20663 -0.00000 -0.00000 -0.00003 -0.00003 1.20660 D78 -1.94820 -0.00000 -0.00000 -0.00003 -0.00003 -1.94823 D79 -2.73019 0.00000 -0.00000 -0.00003 -0.00003 -2.73023 D80 0.39816 -0.00000 -0.00000 -0.00003 -0.00003 0.39813 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00001 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05908 0.00000 0.00001 0.00000 0.00001 -3.05907 D86 0.08383 0.00000 0.00001 -0.00000 0.00000 0.08384 D87 0.08877 0.00000 0.00001 -0.00000 0.00000 0.08877 D88 -3.05151 0.00000 0.00001 -0.00000 0.00000 -3.05151 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000045 0.000004 NO Predicted change in Energy=-1.283223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646274 5.301187 7.296613 2 9 0 -1.111846 7.921403 3.842619 3 9 0 3.888668 9.620267 3.883447 4 8 0 3.115064 5.624589 4.903702 5 1 0 3.257126 5.387645 3.965597 6 7 0 5.256378 7.457093 0.950249 7 7 0 4.349534 6.053170 2.457986 8 7 0 4.951261 7.088498 3.082123 9 7 0 2.054164 7.542698 8.479314 10 7 0 -0.390670 9.413233 15.446739 11 6 0 4.555761 6.320157 1.180956 12 6 0 5.483448 7.914718 2.169814 13 6 0 4.939463 7.173647 4.534520 14 6 0 3.539686 6.927069 5.063240 15 6 0 2.419452 8.005475 4.927327 16 6 0 1.063549 7.509378 4.595142 17 6 0 0.117145 8.360192 4.154913 18 6 0 0.345667 9.791516 4.256612 19 6 0 1.633311 10.180031 4.202747 20 6 0 2.658824 9.344523 4.365235 21 6 0 3.075347 7.577899 6.296561 22 6 0 2.295991 6.917911 7.364733 23 6 0 1.008590 5.522766 8.872115 24 6 0 1.323576 6.765077 9.351142 25 6 0 0.953256 7.318340 10.667597 26 6 0 0.296750 6.535725 11.627019 27 6 0 -0.052127 7.069640 12.857139 28 6 0 0.257885 8.404594 13.144308 29 6 0 0.916787 9.196103 12.197416 30 6 0 1.259993 8.651464 10.969025 31 6 0 -0.101396 8.963253 14.419668 32 1 0 4.187756 5.672881 0.398162 33 1 0 6.011175 8.818573 2.437676 34 1 0 0.834423 6.458577 4.722393 35 1 0 -0.485745 10.427493 4.555451 36 1 0 3.702581 8.371892 6.689582 37 1 0 0.444399 4.734147 9.347959 38 1 0 0.058176 5.498453 11.419055 39 1 0 -0.559694 6.460529 13.596436 40 1 0 1.154604 10.228792 12.426638 41 1 0 1.769767 9.255036 10.227723 42 1 0 5.325949 8.148619 4.820336 43 1 0 5.584695 6.391741 4.943970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138369 0.000000 3 F 5.944114 5.281378 0.000000 4 O 2.826297 4.926258 4.195811 0.000000 5 H 3.701079 5.052026 4.280267 0.977940 0.000000 6 N 7.612957 7.009684 3.892763 4.855213 4.167967 7 N 5.593336 5.935839 3.868917 2.772928 1.977162 8 N 5.646180 6.167119 2.860259 2.972003 2.558031 9 N 2.567007 5.627254 5.366908 4.194001 5.144416 10 N 9.353214 11.721828 12.331477 11.738808 12.701512 11 C 6.848699 6.462988 4.317313 4.051946 3.210959 12 C 6.916539 6.804133 2.896336 4.281131 3.816732 13 C 4.688322 6.136466 2.741171 2.421634 2.518678 14 C 3.349098 4.910740 2.960915 1.379206 1.911671 15 C 3.677566 3.695094 2.419884 2.480535 2.911985 16 C 3.537460 2.338461 3.597730 2.802918 3.116064 17 C 4.643924 1.341820 3.985709 4.126951 4.327974 18 C 5.576400 2.406877 3.566712 5.044954 5.287283 19 C 5.777135 3.573091 2.345618 4.841382 5.065567 20 C 5.095763 4.064032 1.349323 3.786293 4.021761 21 C 2.868060 4.865431 3.264335 2.399386 3.203694 22 C 1.743722 5.002563 4.686012 2.898316 3.849627 23 C 1.714043 5.962009 7.069030 4.493985 5.398898 24 C 2.543265 6.132879 6.680382 4.928474 5.885579 25 C 3.989074 7.156022 7.742106 6.384723 7.345216 26 C 4.700820 8.031260 9.076298 7.346839 8.293329 27 C 6.077124 9.116473 10.127326 8.681960 9.635341 28 C 6.764192 9.414407 10.021178 9.154206 10.116628 29 C 6.302411 8.691539 8.839348 8.413465 9.367198 30 C 4.985998 7.546144 7.619313 7.027902 7.980543 31 C 8.197743 10.676162 11.285577 10.585173 11.547825 32 H 7.361108 6.708645 5.274327 4.631727 3.697840 33 H 7.418466 7.315478 2.690354 4.966919 4.657317 34 H 2.936880 2.588789 4.475325 2.435104 2.754836 35 H 6.191808 2.679667 4.498744 6.012902 6.305321 36 H 3.745145 5.611314 3.076924 3.328996 4.065004 37 H 2.444189 6.548991 8.099263 5.260870 6.108054 38 H 4.422160 8.040026 9.404649 7.197937 8.111695 39 H 6.774816 9.878055 11.140648 9.474505 10.415001 40 H 7.130230 9.173125 8.990635 9.035300 9.972288 41 H 4.923371 7.131047 6.698730 6.582946 7.508874 42 H 5.270657 6.515579 2.260373 3.356441 3.554376 43 H 4.715442 6.956760 3.797973 2.586354 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613910 6.142405 0.000000 10 N 15.680047 14.229099 13.668370 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811442 15.412555 12 C 1.322241 2.198673 1.340958 7.190840 14.595463 13 C 3.609401 2.432176 1.454939 4.901281 12.349194 14 C 4.488279 2.864769 2.437915 3.775624 11.377423 15 C 4.915895 3.692473 3.264305 3.600585 10.978916 16 C 5.555879 4.181588 4.192931 4.008643 11.112901 17 C 6.123494 5.110287 5.112413 4.808408 11.352185 18 C 6.363698 5.765522 5.467836 5.080095 11.220706 19 C 5.578508 5.239565 4.671420 5.041991 11.450408 20 C 4.687410 4.162825 3.462845 4.531869 11.493644 21 C 5.775340 4.322385 3.753822 2.410075 9.955274 22 C 7.085212 5.388969 5.041856 1.300434 8.874885 23 C 9.194634 7.251503 7.177756 2.308168 7.766553 24 C 9.301657 7.561669 7.250193 1.377874 6.863503 25 C 10.628404 8.974022 8.577662 2.459861 5.388405 26 C 11.808482 10.036388 9.746039 3.743066 4.831445 27 C 13.042407 11.337999 10.981129 4.881147 3.508998 28 C 13.212788 11.681964 11.180674 5.072638 2.595990 29 C 12.180106 10.794364 10.188599 4.225122 3.509229 30 C 10.852350 9.419883 8.847121 2.838791 4.832691 31 C 14.573933 13.090501 12.553246 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564663 16.168237 33 H 2.153088 3.226285 2.128824 7.333975 14.511133 34 H 5.897439 4.200940 4.476119 4.096040 11.191177 35 H 7.402212 6.849379 6.548329 5.492712 10.938826 36 H 6.015903 4.868411 4.027414 2.570600 9.722494 37 H 10.054408 8.028801 8.069416 3.351693 7.732160 38 H 11.851307 9.951092 9.796681 4.099388 5.634643 39 H 13.955138 12.179143 11.887630 5.847074 3.488646 40 H 12.498575 11.270201 10.563902 4.858567 3.489129 41 H 10.072765 8.790675 8.116367 2.463721 5.650720 42 H 3.932000 3.305298 2.070177 4.945689 12.132577 43 H 4.146393 2.796493 2.086429 5.127183 12.455623 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622923 1.516484 0.000000 15 C 4.630271 4.123128 2.682666 1.560884 0.000000 16 C 5.026575 5.057867 3.890900 2.586398 1.481529 17 C 5.719045 5.739014 4.980637 3.820038 2.454193 18 C 6.263775 5.854391 5.294661 4.365486 2.817869 19 C 5.707062 4.907955 4.480967 3.867360 2.423164 20 C 4.783805 3.852625 3.153201 2.665936 1.471834 21 C 5.472016 4.789827 2.596756 1.469787 1.577284 22 C 6.610822 6.175815 3.881167 2.616053 2.671889 23 C 8.507184 8.406344 6.082097 4.783936 4.869880 24 C 8.797551 8.378406 6.036673 4.829440 4.723312 25 C 10.196605 9.648348 7.316107 6.184782 5.964276 26 C 11.282990 10.873922 8.500898 7.331642 7.179965 27 C 12.574880 12.065474 9.705297 8.582908 8.358613 28 C 12.881708 12.164950 9.877290 8.846297 8.505907 29 C 11.953058 11.092752 8.887758 7.932502 7.518630 30 C 10.587888 9.788079 7.558128 6.561162 6.185771 31 C 14.280706 13.503660 11.239623 10.244329 9.867956 32 H 1.080353 3.137420 4.463947 4.874006 5.392702 33 H 3.152722 1.080370 2.872473 4.071810 4.445219 34 H 5.138997 5.499949 4.171088 2.766606 2.224232 35 H 7.326268 6.901925 6.326202 5.358630 3.800609 36 H 5.939906 4.879426 2.758616 2.181522 2.210481 37 H 9.280014 9.329192 7.023245 5.722633 5.843322 38 H 11.212588 10.991832 8.604073 7.386355 7.348695 39 H 13.428764 13.007764 10.623916 9.478291 9.296000 40 H 12.381868 11.370852 9.270631 8.414846 7.923550 41 H 9.910564 8.973171 6.840448 5.934976 5.484314 42 H 4.145063 2.665480 1.087029 2.177596 2.911987 43 H 3.901808 3.166331 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734917 4.063576 3.637941 2.650372 22 C 3.088589 4.138900 4.660664 4.591158 3.875188 23 C 4.716158 5.576528 6.321753 6.624454 6.135232 24 C 4.820906 5.567824 6.005820 6.185775 5.770242 25 C 6.076460 6.648277 6.898296 7.102537 6.836237 26 C 7.140257 7.693719 8.057634 8.377779 8.136476 27 C 8.348575 8.799030 9.029724 9.349532 9.199825 28 C 8.633582 8.990607 8.995688 9.219300 9.149869 29 C 7.788527 8.125271 7.983550 8.086795 8.024947 30 C 6.478375 6.915423 6.869658 6.946827 6.785802 31 C 9.999608 10.284777 10.206547 10.434330 10.433399 32 H 5.545091 6.156679 6.827331 6.427633 5.617496 33 H 5.554066 6.156185 6.029356 4.912712 3.902610 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390904 4.382185 3.706156 2.727275 37 H 5.538459 6.342163 7.176946 7.585801 7.140503 38 H 7.184733 7.807739 8.355455 8.744903 8.444643 39 H 9.206426 9.654490 9.957282 10.338537 10.192710 40 H 8.290707 8.543385 8.221613 8.237956 8.248080 41 H 5.939027 6.356960 6.161984 6.097096 5.930194 42 H 4.315947 5.255397 5.274477 4.259534 2.958185 43 H 4.670284 5.864429 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100861 4.723358 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488301 5.517897 4.955750 3.765188 2.422328 30 C 5.126399 4.131515 3.774783 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297433 7.325435 9.051934 9.463207 10.891778 33 H 5.004933 6.456857 8.791485 8.601538 9.775728 34 H 2.958484 3.054363 4.257496 4.664604 6.008225 35 H 4.881908 5.286519 6.702460 6.299649 7.006845 36 H 1.085501 2.132695 4.487600 3.914770 4.949077 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298203 4.843573 2.718599 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654242 3.406311 40 H 6.949412 6.155288 5.899376 4.635143 3.406684 41 H 4.468933 3.733066 4.043131 2.677196 2.147317 42 H 2.751394 4.143579 6.477006 6.201724 7.348487 43 H 3.087605 4.117345 6.093125 6.141635 7.420830 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915186 13.234563 13.615080 12.741065 11.366042 33 H 11.059389 12.181446 12.161567 11.015800 9.766554 34 H 6.925959 8.205697 8.663027 7.960955 6.634025 35 H 8.109576 8.965558 8.855144 7.866578 6.880103 36 H 6.272916 7.337061 7.316454 6.227055 4.935386 37 H 2.908882 4.244456 5.283865 5.315224 4.317224 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615405 9.730267 9.748810 8.657900 7.388588 43 H 8.523276 9.739176 9.983588 9.070077 7.753108 31 32 33 34 35 31 C 0.000000 32 H 15.027509 0.000000 33 H 13.451863 4.168915 0.000000 34 H 10.059141 5.528213 6.130928 0.000000 35 H 9.979705 7.856908 7.020225 4.186049 0.000000 36 H 8.635635 6.863091 4.858790 3.969501 5.130505 37 H 6.626120 9.746426 9.768498 4.951933 7.499833 38 H 4.586282 11.770469 11.275042 6.809529 8.467605 39 H 2.674206 14.048242 13.162622 8.982884 9.873281 40 H 2.674191 13.215165 11.196176 8.583265 8.042749 41 H 4.599868 10.737728 8.880591 6.245296 6.215840 42 H 11.057436 5.194265 2.568160 4.799963 6.248137 43 H 11.346064 4.809633 3.514671 4.755907 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626180 2.241154 0.000000 39 H 8.338161 4.694481 2.459337 0.000000 40 H 6.546303 6.338279 4.959182 4.301983 0.000000 41 H 4.127246 4.792601 4.296595 4.958213 2.482307 42 H 2.485810 7.482481 8.849627 10.700952 8.920934 43 H 3.241992 6.968887 8.559621 10.612418 9.504682 41 42 43 41 H 0.000000 42 H 6.565853 0.000000 43 H 7.118300 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277734 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3952009815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000047 0.000025 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000141 -0.000001059 2 9 0.000000325 0.000001517 -0.000000047 3 9 0.000000239 0.000001256 0.000000983 4 8 0.000000105 0.000000673 -0.000000780 5 1 0.000000084 0.000001302 -0.000000865 6 7 0.000000362 0.000002501 0.000000232 7 7 0.000000222 0.000001942 -0.000000558 8 7 0.000000185 0.000001594 0.000000028 9 7 -0.000000117 -0.000000609 -0.000000052 10 7 -0.000000550 -0.000003676 0.000000664 11 6 0.000000355 0.000002504 -0.000000518 12 6 0.000000381 0.000002021 0.000000279 13 6 0.000000257 0.000000934 0.000000029 14 6 -0.000000074 0.000001013 -0.000000146 15 6 0.000000285 0.000000863 0.000000021 16 6 0.000000200 0.000001068 -0.000000109 17 6 -0.000000038 0.000001263 0.000000192 18 6 0.000000285 0.000001305 0.000000856 19 6 0.000000278 0.000001093 0.000001161 20 6 0.000000166 0.000001135 0.000000848 21 6 0.000000167 0.000000204 0.000000121 22 6 -0.000000061 -0.000000204 -0.000000338 23 6 -0.000000183 -0.000000949 -0.000000968 24 6 -0.000000202 -0.000001071 -0.000000447 25 6 -0.000000246 -0.000001658 -0.000000222 26 6 -0.000000396 -0.000002089 -0.000000487 27 6 -0.000000431 -0.000002710 -0.000000439 28 6 -0.000000396 -0.000002641 0.000000293 29 6 -0.000000253 -0.000002287 0.000000526 30 6 -0.000000188 -0.000001629 0.000000467 31 6 -0.000000404 -0.000003277 0.000000416 32 1 0.000000323 0.000002821 -0.000000693 33 1 0.000000349 0.000001838 0.000000808 34 1 0.000000103 0.000000983 -0.000000578 35 1 0.000000232 0.000001085 0.000001091 36 1 0.000000018 0.000000023 0.000000433 37 1 -0.000000239 -0.000000994 -0.000001375 38 1 -0.000000354 -0.000001906 -0.000001049 39 1 -0.000000472 -0.000002870 -0.000000677 40 1 -0.000000292 -0.000002395 0.000001099 41 1 -0.000000185 -0.000001468 0.000000729 42 1 0.000000172 0.000000829 0.000000439 43 1 0.000000038 0.000000805 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000048 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= 9.55D-12 DEPred=-1.28D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.81596562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.06394 -0.06394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00001 -0.00001 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 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3.06664 D55 -2.48408 0.00000 -0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 -0.00000 0.00001 0.00001 0.52024 D57 1.22963 0.00000 -0.00000 0.00002 0.00002 1.22965 D58 -2.04925 0.00000 -0.00000 0.00002 0.00002 -2.04923 D59 -0.20644 0.00000 -0.00000 0.00001 0.00001 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 0.00000 -0.00001 -0.00001 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11296 0.00000 -0.00000 0.00004 0.00004 -0.11291 D76 3.01540 0.00000 -0.00000 0.00004 0.00004 3.01544 D77 1.20660 0.00000 -0.00000 0.00004 0.00003 1.20663 D78 -1.94823 0.00000 -0.00000 0.00004 0.00003 -1.94820 D79 -2.73023 0.00000 -0.00000 0.00003 0.00003 -2.73019 D80 0.39813 0.00000 -0.00000 0.00003 0.00003 0.39816 D81 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13940 D83 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05907 -0.00000 0.00000 0.00002 0.00002 -3.05905 D86 0.08384 0.00000 0.00000 0.00002 0.00002 0.08385 D87 0.08877 0.00000 0.00000 0.00002 0.00002 0.08879 D88 -3.05151 0.00000 0.00000 0.00002 0.00002 -3.05149 D89 -3.13539 0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 0.00000 0.00000 0.01192 D91 0.00490 0.00000 -0.00000 0.00000 0.00000 0.00490 D92 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000051 0.000004 NO Predicted change in Energy=-2.387794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646341 5.301158 7.296632 2 9 0 -1.111850 7.921444 3.842720 3 9 0 3.888679 9.620253 3.883430 4 8 0 3.115070 5.624578 4.903695 5 1 0 3.257104 5.387646 3.965582 6 7 0 5.256356 7.457095 0.950223 7 7 0 4.349481 6.053189 2.457957 8 7 0 4.951250 7.088490 3.082097 9 7 0 2.054187 7.542687 8.479313 10 7 0 -0.390771 9.413269 15.446682 11 6 0 4.555702 6.320182 1.180928 12 6 0 5.483455 7.914700 2.169790 13 6 0 4.939474 7.173628 4.534496 14 6 0 3.539702 6.927056 5.063234 15 6 0 2.419476 8.005469 4.927342 16 6 0 1.063561 7.509388 4.595183 17 6 0 0.117152 8.360216 4.154990 18 6 0 0.345691 9.791537 4.256702 19 6 0 1.633337 10.180037 4.202807 20 6 0 2.658848 9.344520 4.365256 21 6 0 3.075386 7.577881 6.296567 22 6 0 2.296032 6.917893 7.364740 23 6 0 1.008643 5.522742 8.872128 24 6 0 1.323604 6.765064 9.351143 25 6 0 0.953261 7.318336 10.667587 26 6 0 0.296777 6.535715 11.627020 27 6 0 -0.052127 7.069640 12.857128 28 6 0 0.257838 8.404610 13.144275 29 6 0 0.916719 9.196125 12.197373 30 6 0 1.259952 8.651476 10.968994 31 6 0 -0.101473 8.963281 14.419622 32 1 0 4.187665 5.672925 0.398132 33 1 0 6.011217 8.818535 2.437655 34 1 0 0.834429 6.458587 4.722427 35 1 0 -0.485706 10.427518 4.555574 36 1 0 3.702630 8.371866 6.689585 37 1 0 0.444459 4.734120 9.347976 38 1 0 0.058240 5.498432 11.419073 39 1 0 -0.559678 6.460525 13.596432 40 1 0 1.154499 10.228827 12.426578 41 1 0 1.769709 9.255052 10.227685 42 1 0 5.325971 8.148596 4.820313 43 1 0 5.584706 6.391714 4.943932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944125 5.281374 0.000000 4 O 2.826289 4.926268 4.195812 0.000000 5 H 3.701071 5.052028 4.280258 0.977940 0.000000 6 N 7.612961 7.009722 3.892749 4.855220 4.167975 7 N 5.593325 5.935830 3.868883 2.772925 1.977162 8 N 5.646174 6.167134 2.860247 2.972005 2.558036 9 N 2.567007 5.627187 5.366916 4.194002 5.144412 10 N 9.353213 11.721665 12.331478 11.738810 12.701507 11 C 6.848695 6.462997 4.317280 4.051948 3.210963 12 C 6.916542 6.804175 2.896339 4.281138 3.816741 13 C 4.688312 6.136473 2.741174 2.421634 2.518683 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677577 3.695095 2.419885 2.480534 2.911975 16 C 3.537476 2.338462 3.597727 2.802923 3.116057 17 C 4.643939 1.341820 3.985706 4.126959 4.327972 18 C 5.576412 2.406877 3.566712 5.044959 5.287280 19 C 5.777143 3.573089 2.345619 4.841383 5.065561 20 C 5.095774 4.064032 1.349322 3.786294 4.021753 21 C 2.868060 4.865424 3.264347 2.399387 3.203692 22 C 1.743723 5.002539 4.686022 2.898315 3.849622 23 C 1.714043 5.961980 7.069039 4.493980 5.398890 24 C 2.543265 6.132812 6.680390 4.928473 5.885573 25 C 3.989074 7.155923 7.742112 6.384723 7.345211 26 C 4.700820 8.031176 9.076306 7.346839 8.293324 27 C 6.077124 9.116366 10.127332 8.681960 9.635336 28 C 6.764192 9.414267 10.021180 9.154207 10.116623 29 C 6.302411 8.691383 8.839349 8.413467 9.367192 30 C 4.985998 7.546004 7.619315 7.027904 7.980538 31 C 8.197742 10.676007 11.285578 10.585175 11.547820 32 H 7.361103 6.708642 5.274286 4.631727 3.697841 33 H 7.418473 7.315536 2.690387 4.966929 4.657328 34 H 2.936899 2.588791 4.475321 2.435108 2.754828 35 H 6.191816 2.679668 4.498744 6.012903 6.305317 36 H 3.745141 5.611305 3.076946 3.328997 4.065004 37 H 2.444189 6.548967 8.099273 5.260866 6.108046 38 H 4.422160 8.039977 9.404659 7.197935 8.111691 39 H 6.774816 9.877959 11.140655 9.474505 10.414997 40 H 7.130230 9.172948 8.990633 9.035303 9.972283 41 H 4.923370 7.130895 6.698730 6.582948 7.508868 42 H 5.270648 6.515583 2.260384 3.356441 3.554380 43 H 4.715425 6.956767 3.797978 2.586352 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613902 6.142410 0.000000 10 N 15.680050 14.229093 13.668384 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412544 12 C 1.322241 2.198673 1.340958 7.190852 14.595482 13 C 3.609401 2.432177 1.454939 4.901292 12.349223 14 C 4.488284 2.864760 2.437915 3.775626 11.377428 15 C 4.915900 3.692449 3.264301 3.600569 10.978884 16 C 5.555897 4.181569 4.192936 4.008605 11.112825 17 C 6.123526 5.110274 5.112425 4.808349 11.352058 18 C 6.363729 5.765506 5.467845 5.080032 11.220566 19 C 5.578528 5.239543 4.671424 5.041947 11.450313 20 C 4.687416 4.162798 3.462842 4.531851 11.493602 21 C 5.775345 4.322375 3.753822 2.410076 9.955275 22 C 7.085216 5.388960 5.041857 1.300434 8.874885 23 C 9.194637 7.251493 7.177755 2.308169 7.766551 24 C 9.301661 7.561660 7.250197 1.377874 6.863502 25 C 10.628407 8.974014 8.577669 2.459861 5.388405 26 C 11.808486 10.036381 9.746044 3.743066 4.831445 27 C 13.042411 11.337993 10.981137 4.881147 3.508997 28 C 13.212791 11.681957 11.180685 5.072638 2.595990 29 C 12.180109 10.794356 10.188612 4.225123 3.509229 30 C 10.852353 9.419875 8.847132 2.838792 4.832691 31 C 14.573936 13.090494 12.553259 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564649 16.168213 33 H 2.153088 3.226285 2.128824 7.333997 14.511166 34 H 5.897454 4.200923 4.476122 4.096007 11.191109 35 H 7.402245 6.849363 6.548338 5.492634 10.938644 36 H 6.015907 4.868404 4.027415 2.570608 9.722510 37 H 10.054411 8.028791 8.069415 3.351693 7.732157 38 H 11.851311 9.951085 9.796683 4.099387 5.634642 39 H 13.955142 12.179137 11.887636 5.847074 3.488646 40 H 12.498577 11.270193 10.563917 4.858568 3.489129 41 H 10.072768 8.790667 8.116379 2.463722 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132611 43 H 4.146391 2.796507 2.086430 5.127204 12.455676 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622931 1.516484 0.000000 15 C 4.630257 4.123142 2.682663 1.560881 0.000000 16 C 5.026569 5.057892 3.890902 2.586399 1.481530 17 C 5.719048 5.739051 4.980643 3.820040 2.454194 18 C 6.263776 5.854429 5.294663 4.365484 2.817868 19 C 5.707053 4.907985 4.480966 3.867357 2.423162 20 C 4.783788 3.852643 3.153200 2.665935 1.471834 21 C 5.472011 4.789836 2.596755 1.469787 1.577285 22 C 6.610817 6.175824 3.881169 2.616053 2.671885 23 C 8.507179 8.406351 6.082097 4.783935 4.869878 24 C 8.797545 8.378416 6.036682 4.829441 4.723299 25 C 10.196598 9.648361 7.316123 6.184784 5.964256 26 C 11.282984 10.873933 8.500910 7.331644 7.179951 27 C 12.574873 12.065487 9.705313 8.582911 8.358594 28 C 12.881699 12.164966 9.877314 8.846300 8.505879 29 C 11.953046 11.092770 8.887786 7.932507 7.518596 30 C 10.587878 9.788095 7.558154 6.561166 6.185740 31 C 14.280696 13.503678 11.239649 10.244333 9.867925 32 H 1.080353 3.137420 4.463948 4.874000 5.392680 33 H 3.152722 1.080370 2.872472 4.071823 4.445248 34 H 5.138992 5.499969 4.171090 2.766607 2.224232 35 H 7.326271 6.901964 6.326201 5.358625 3.800607 36 H 5.939903 4.879435 2.758617 2.181523 2.210482 37 H 9.280010 9.329197 7.023243 5.722631 5.843322 38 H 11.212585 10.991840 8.604077 7.386355 7.348690 39 H 13.428759 13.007775 10.623930 9.478293 9.295984 40 H 12.381855 11.370872 9.270665 8.414851 7.923511 41 H 9.910552 8.973189 6.840478 5.934981 5.484276 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901816 3.166323 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635686 3.734910 4.063565 3.637933 2.650373 22 C 3.088575 4.138878 4.660640 4.591141 3.875185 23 C 4.716146 5.576505 6.321730 6.624439 6.135230 24 C 4.820871 5.567769 6.005763 6.185737 5.770228 25 C 6.076410 6.648197 6.898211 7.102480 6.836214 26 C 7.140219 7.693653 8.057565 8.377733 8.136459 27 C 8.348525 8.798946 9.029635 9.349472 9.199801 28 C 8.633515 8.990495 8.995567 9.219218 9.149833 29 C 7.788449 8.125145 7.983411 8.086699 8.024904 30 C 6.478303 6.915308 6.869533 6.946740 6.785763 31 C 9.999535 10.284656 10.206414 10.434240 10.433359 32 H 5.545075 6.156670 6.827320 6.427613 5.617470 33 H 5.554106 6.156240 6.029415 4.912767 3.902651 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390895 4.382171 3.706146 2.727277 37 H 5.538451 6.342145 7.176927 7.585789 7.140504 38 H 7.184712 7.807700 8.355414 8.744876 8.444636 39 H 9.206384 9.654417 9.957203 10.338485 10.192691 40 H 8.290619 8.543241 8.221451 8.237844 8.248028 41 H 5.938945 6.356831 6.161840 6.096995 5.930147 42 H 4.315948 5.255400 5.274476 4.259532 2.958184 43 H 4.670286 5.864433 6.283180 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404356 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955749 3.765188 2.422327 30 C 5.126401 4.131516 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297425 7.325425 9.051925 9.463193 10.891761 33 H 5.004950 6.456874 8.791498 8.601557 9.775751 34 H 2.958484 3.054352 4.257485 4.664573 6.008180 35 H 4.881892 5.286487 6.702428 6.299576 7.006735 36 H 1.085500 2.132696 4.487602 3.914776 4.949087 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298202 4.843573 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654243 3.406311 40 H 6.949414 6.155289 5.899375 4.635143 3.406684 41 H 4.468936 3.733066 4.043130 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348506 43 H 3.087604 4.117348 6.093126 6.141652 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455544 1.437959 2.455467 3.722570 32 H 11.915172 13.234547 13.615058 12.741041 11.366020 33 H 11.059409 12.181469 12.161596 11.015834 9.766585 34 H 6.925924 8.205653 8.662967 7.960886 6.633961 35 H 8.109485 8.965441 8.854987 7.866398 6.879942 36 H 6.272922 7.337069 7.316467 6.227072 4.935403 37 H 2.908882 4.244456 5.283863 5.315222 4.317222 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615418 9.730286 9.748839 8.657935 7.388618 43 H 8.523297 9.739206 9.983631 9.070128 7.753154 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451894 4.168916 0.000000 34 H 10.059075 5.528198 6.130960 0.000000 35 H 9.979532 7.856899 7.020286 4.186049 0.000000 36 H 8.635649 6.863084 4.858806 3.969500 5.130484 37 H 6.626117 9.746417 9.768509 4.951925 7.499806 38 H 4.586282 11.770461 11.275056 6.809511 8.467549 39 H 2.674206 14.048228 13.162643 8.982846 9.873177 40 H 2.674191 13.215137 11.196215 8.583187 8.042540 41 H 4.599868 10.737703 8.880626 6.245225 6.215659 42 H 11.057467 5.194264 2.568159 4.799964 6.248133 43 H 11.346113 4.809645 3.514655 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626180 2.241156 0.000000 39 H 8.338167 4.694480 2.459337 0.000000 40 H 6.546324 6.338276 4.959182 4.301983 0.000000 41 H 4.127269 4.792599 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849632 10.700968 8.920975 43 H 3.241993 6.968885 8.559628 10.612443 9.504744 41 42 43 41 H 0.000000 42 H 6.565890 0.000000 43 H 7.118353 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277758 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970970546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000033 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2228 2135. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000166 -0.000000207 -0.000000996 2 9 0.000000143 0.000001406 -0.000000039 3 9 0.000000268 0.000001324 0.000001023 4 8 0.000000040 0.000001067 -0.000000849 5 1 0.000000160 0.000001238 -0.000000958 6 7 0.000000421 0.000002613 -0.000000007 7 7 0.000000266 0.000001889 -0.000000491 8 7 0.000000307 0.000001587 -0.000000115 9 7 -0.000000127 -0.000000751 0.000000036 10 7 -0.000000447 -0.000003725 0.000000581 11 6 0.000000291 0.000002453 -0.000000252 12 6 0.000000244 0.000001911 0.000000457 13 6 0.000000019 0.000001012 -0.000000076 14 6 0.000000325 0.000000486 -0.000000263 15 6 0.000000006 0.000000893 0.000000407 16 6 0.000000088 0.000001034 -0.000000128 17 6 0.000000362 0.000001329 0.000000164 18 6 0.000000188 0.000001125 0.000000867 19 6 0.000000261 0.000001378 0.000001063 20 6 0.000000269 0.000001083 0.000000770 21 6 -0.000000082 0.000000299 0.000000009 22 6 -0.000000053 -0.000000240 -0.000000237 23 6 -0.000000172 -0.000000688 -0.000001038 24 6 -0.000000162 -0.000001049 -0.000000391 25 6 -0.000000253 -0.000001575 -0.000000166 26 6 -0.000000258 -0.000001947 -0.000000730 27 6 -0.000000393 -0.000002422 -0.000000312 28 6 -0.000000357 -0.000002790 0.000000112 29 6 -0.000000332 -0.000002295 0.000000730 30 6 -0.000000280 -0.000001986 0.000000329 31 6 -0.000000535 -0.000003195 0.000000643 32 1 0.000000416 0.000002816 -0.000000747 33 1 0.000000315 0.000001891 0.000000783 34 1 0.000000107 0.000000999 -0.000000596 35 1 0.000000255 0.000001154 0.000001085 36 1 0.000000066 0.000000100 0.000000472 37 1 -0.000000242 -0.000001055 -0.000001380 38 1 -0.000000369 -0.000001953 -0.000001075 39 1 -0.000000483 -0.000002871 -0.000000671 40 1 -0.000000263 -0.000002427 0.000001119 41 1 -0.000000129 -0.000001445 0.000000690 42 1 0.000000125 0.000000820 0.000000475 43 1 0.000000159 0.000000709 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000050 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.77D-11 DEPred=-2.39D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.77250330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15524 0.84476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 -0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 0.00000 1.99860 A10 2.15960 -0.00000 -0.00000 0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 -0.00000 0.00000 1.88818 A17 1.90414 -0.00000 -0.00000 0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 -0.00000 0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91044 0.00000 -0.00000 0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 -0.00000 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0.00001 -0.00000 3.06664 D55 -2.48407 0.00000 -0.00001 0.00001 -0.00000 -2.48407 D56 0.52024 0.00000 -0.00001 0.00000 -0.00000 0.52024 D57 1.22965 -0.00000 -0.00002 0.00002 -0.00000 1.22965 D58 -2.04923 -0.00000 -0.00002 0.00001 -0.00000 -2.04923 D59 -0.20644 -0.00000 -0.00001 0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00001 0.00001 -0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50814 -0.00000 -0.00000 0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-1.093893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646341 5.301158 7.296633 2 9 0 -1.111851 7.921427 3.842709 3 9 0 3.888672 9.620258 3.883433 4 8 0 3.115075 5.624580 4.903697 5 1 0 3.257112 5.387645 3.965585 6 7 0 5.256354 7.457099 0.950225 7 7 0 4.349491 6.053188 2.457961 8 7 0 4.951251 7.088496 3.082100 9 7 0 2.054185 7.542688 8.479313 10 7 0 -0.390758 9.413268 15.446688 11 6 0 4.555710 6.320180 1.180931 12 6 0 5.483449 7.914709 2.169791 13 6 0 4.939473 7.173635 4.534498 14 6 0 3.539702 6.927058 5.063235 15 6 0 2.419471 8.005468 4.927341 16 6 0 1.063560 7.509381 4.595179 17 6 0 0.117149 8.360205 4.154981 18 6 0 0.345682 9.791527 4.256690 19 6 0 1.633327 10.180033 4.202799 20 6 0 2.658840 9.344519 4.365254 21 6 0 3.075382 7.577884 6.296567 22 6 0 2.296029 6.917894 7.364740 23 6 0 1.008644 5.522742 8.872129 24 6 0 1.323604 6.765065 9.351144 25 6 0 0.953261 7.318337 10.667589 26 6 0 0.296751 6.535725 11.627010 27 6 0 -0.052149 7.069649 12.857120 28 6 0 0.257844 8.404610 13.144278 29 6 0 0.916750 9.196116 12.197387 30 6 0 1.259980 8.651468 10.969007 31 6 0 -0.101463 8.963280 14.419626 32 1 0 4.187679 5.672920 0.398136 33 1 0 6.011203 8.818549 2.437654 34 1 0 0.834431 6.458580 4.722425 35 1 0 -0.485719 10.427504 4.555557 36 1 0 3.702623 8.371872 6.689584 37 1 0 0.444464 4.734118 9.347978 38 1 0 0.058190 5.498449 11.419054 39 1 0 -0.559720 6.460541 13.596416 40 1 0 1.154552 10.228811 12.426600 41 1 0 1.769756 9.255037 10.227705 42 1 0 5.325967 8.148604 4.820315 43 1 0 5.584708 6.391724 4.943935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826291 4.926266 4.195812 0.000000 5 H 3.701073 5.052028 4.280260 0.977940 0.000000 6 N 7.612960 7.009714 3.892751 4.855219 4.167974 7 N 5.593328 5.935832 3.868890 2.772925 1.977162 8 N 5.646175 6.167131 2.860249 2.972005 2.558035 9 N 2.567007 5.627194 5.366913 4.194002 5.144413 10 N 9.353214 11.721684 12.331473 11.738810 12.701508 11 C 6.848696 6.462995 4.317287 4.051948 3.210962 12 C 6.916542 6.804167 2.896338 4.281137 3.816740 13 C 4.688313 6.136472 2.741173 2.421634 2.518682 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677576 3.695095 2.419884 2.480535 2.911977 16 C 3.537475 2.338462 3.597728 2.802922 3.116059 17 C 4.643939 1.341820 3.985707 4.126957 4.327973 18 C 5.576412 2.406877 3.566712 5.044958 5.287281 19 C 5.777144 3.573089 2.345619 4.841383 5.065563 20 C 5.095773 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743723 5.002542 4.686020 2.898315 3.849623 23 C 1.714043 5.961984 7.069037 4.493981 5.398892 24 C 2.543265 6.132819 6.680387 4.928474 5.885574 25 C 3.989074 7.155933 7.742109 6.384723 7.345212 26 C 4.700821 8.031169 9.076301 7.346841 8.293326 27 C 6.077125 9.116364 10.127326 8.681962 9.635338 28 C 6.764192 9.414283 10.021177 9.154207 10.116625 29 C 6.302411 8.691415 8.839347 8.413466 9.367193 30 C 4.985998 7.546036 7.619314 7.027902 7.980538 31 C 8.197743 10.676025 11.285574 10.585176 11.547821 32 H 7.361105 6.708643 5.274294 4.631728 3.697841 33 H 7.418472 7.315524 2.690380 4.966927 4.657326 34 H 2.936897 2.588791 4.475322 2.435107 2.754830 35 H 6.191817 2.679667 4.498744 6.012903 6.305318 36 H 3.745142 5.611306 3.076941 3.328997 4.065004 37 H 2.444189 6.548972 8.099271 5.260866 6.108047 38 H 4.422161 8.039951 9.404653 7.197939 8.111694 39 H 6.774817 9.877946 11.140649 9.474508 10.414999 40 H 7.130230 9.172993 8.990632 9.035301 9.972282 41 H 4.923370 7.130943 6.698730 6.582945 7.508868 42 H 5.270649 6.515583 2.260382 3.356441 3.554380 43 H 4.715427 6.956766 3.797977 2.586352 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142410 0.000000 10 N 15.680048 14.229094 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190849 14.595477 13 C 3.609401 2.432177 1.454939 4.901292 12.349219 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692453 3.264301 3.600570 10.978887 16 C 5.555893 4.181572 4.192934 4.008609 11.112833 17 C 6.123519 5.110276 5.112422 4.808356 11.352073 18 C 6.363722 5.765509 5.467843 5.080039 11.220582 19 C 5.578524 5.239547 4.671423 5.041952 11.450323 20 C 4.687414 4.162803 3.462842 4.531852 11.493605 21 C 5.775343 4.322377 3.753822 2.410076 9.955274 22 C 7.085215 5.388961 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308169 7.766553 24 C 9.301660 7.561662 7.250197 1.377874 6.863503 25 C 10.628406 8.974016 8.577668 2.459861 5.388405 26 C 11.808486 10.036384 9.746047 3.743067 4.831445 27 C 13.042410 11.337995 10.981138 4.881148 3.508998 28 C 13.212790 11.681958 11.180683 5.072638 2.595990 29 C 12.180106 10.794356 10.188607 4.225122 3.509229 30 C 10.852350 9.419875 8.847128 2.838790 4.832691 31 C 14.573934 13.090495 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168216 33 H 2.153088 3.226285 2.128824 7.333993 14.511159 34 H 5.897451 4.200927 4.476122 4.096010 11.191116 35 H 7.402238 6.849365 6.548336 5.492644 10.938667 36 H 6.015907 4.868405 4.027415 2.570607 9.722507 37 H 10.054410 8.028793 8.069415 3.351693 7.732160 38 H 11.851312 9.951090 9.796689 4.099389 5.634642 39 H 13.955142 12.179141 11.887640 5.847075 3.488646 40 H 12.498574 11.270192 10.563910 4.858567 3.489129 41 H 10.072764 8.790665 8.116372 2.463720 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132606 43 H 4.146392 2.796504 2.086430 5.127203 12.455670 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630259 4.123139 2.682663 1.560881 0.000000 16 C 5.026570 5.057887 3.890902 2.586398 1.481530 17 C 5.719047 5.739043 4.980642 3.820039 2.454194 18 C 6.263775 5.854421 5.294663 4.365485 2.817868 19 C 5.707054 4.907979 4.480966 3.867358 2.423163 20 C 4.783790 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577285 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507180 8.406350 6.082098 4.783935 4.869878 24 C 8.797546 8.378414 6.036682 4.829441 4.723300 25 C 10.196599 9.648358 7.316121 6.184784 5.964257 26 C 11.282986 10.873933 8.500914 7.331645 7.179948 27 C 12.574874 12.065487 9.705316 8.582912 8.358592 28 C 12.881699 12.164963 9.877311 8.846300 8.505881 29 C 11.953047 11.092764 8.887778 7.932504 7.518603 30 C 10.587878 9.788090 7.558146 6.561163 6.185747 31 C 14.280697 13.503674 11.239646 10.244332 9.867928 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071821 4.445241 34 H 5.138993 5.499965 4.171090 2.766607 2.224232 35 H 7.326269 6.901955 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280010 9.329196 7.023243 5.722631 5.843322 38 H 11.212587 10.991843 8.604086 7.386359 7.348683 39 H 13.428760 13.007776 10.623935 9.478295 9.295980 40 H 12.381856 11.370864 9.270653 8.414848 7.923520 41 H 9.910552 8.973181 6.840465 5.934977 5.484288 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901815 3.166324 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138881 4.660643 4.591143 3.875185 23 C 4.716148 5.576508 6.321734 6.624442 6.135230 24 C 4.820875 5.567775 6.005769 6.185741 5.770229 25 C 6.076415 6.648205 6.898220 7.102485 6.836215 26 C 7.140214 7.693647 8.057559 8.377728 8.136455 27 C 8.348523 8.798944 9.029633 9.349470 9.199798 28 C 8.633523 8.990508 8.995581 9.219226 9.149835 29 C 7.788465 8.125171 7.983439 8.086718 8.024912 30 C 6.478320 6.915334 6.869561 6.946760 6.785771 31 C 9.999543 10.284670 10.206430 10.434249 10.433361 32 H 5.545077 6.156671 6.827320 6.427616 5.617474 33 H 5.554098 6.156229 6.029403 4.912756 3.902643 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706148 2.727276 37 H 5.538453 6.342149 7.176932 7.585792 7.140504 38 H 7.184698 7.807681 8.355395 8.744863 8.444628 39 H 9.206376 9.654407 9.957193 10.338477 10.192684 40 H 8.290642 8.543277 8.221492 8.237871 8.248040 41 H 5.938971 6.356872 6.161885 6.097026 5.930161 42 H 4.315948 5.255399 5.274476 4.259532 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955750 3.765188 2.422328 30 C 5.126399 4.131515 3.774784 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297426 7.325427 9.051926 9.463195 10.891763 33 H 5.004947 6.456870 8.791496 8.601553 9.775747 34 H 2.958483 3.054352 4.257486 4.664575 6.008184 35 H 4.881895 5.286492 6.702433 6.299585 7.006748 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843574 2.718599 2.735295 2.162833 39 H 8.231052 6.870099 5.065384 4.654243 3.406311 40 H 6.949411 6.155288 5.899376 4.635143 3.406685 41 H 4.468932 3.733064 4.043131 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201734 7.348504 43 H 3.087604 4.117348 6.093127 6.141651 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915174 13.234549 13.615061 12.741044 11.366023 33 H 11.059408 12.181467 12.161590 11.015824 9.766576 34 H 6.925918 8.205650 8.662973 7.960900 6.633976 35 H 8.109480 8.965441 8.855006 7.866436 6.879979 36 H 6.272924 7.337070 7.316464 6.227066 4.935396 37 H 2.908882 4.244456 5.283865 5.315224 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615422 9.730288 9.748835 8.657925 7.388609 43 H 8.523304 9.739211 9.983627 9.070116 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059082 5.528201 6.130953 0.000000 35 H 9.979553 7.856900 7.020274 4.186049 0.000000 36 H 8.635646 6.863086 4.858803 3.969499 5.130488 37 H 6.626120 9.746419 9.768507 4.951927 7.499812 38 H 4.586281 11.770461 11.275060 6.809497 8.467528 39 H 2.674206 14.048229 13.162644 8.982838 9.873166 40 H 2.674191 13.215141 11.196202 8.583207 8.042593 41 H 4.599868 10.737707 8.880613 6.245248 6.215715 42 H 11.057463 5.194264 2.568160 4.799964 6.248134 43 H 11.346108 4.809643 3.514658 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626186 2.241153 0.000000 39 H 8.338170 4.694480 2.459337 0.000000 40 H 6.546315 6.338280 4.959182 4.301983 0.000000 41 H 4.127258 4.792602 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849642 10.700973 8.920961 43 H 3.241993 6.968885 8.559644 10.612453 9.504725 41 42 43 41 H 0.000000 42 H 6.565874 0.000000 43 H 7.118332 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968682467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000014 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000094 -0.000000118 -0.000001006 2 9 0.000000113 0.000001419 -0.000000061 3 9 0.000000186 0.000001287 0.000001049 4 8 0.000000054 0.000001000 -0.000000863 5 1 0.000000130 0.000001254 -0.000000913 6 7 0.000000411 0.000002548 0.000000063 7 7 0.000000199 0.000001939 -0.000000506 8 7 0.000000310 0.000001576 -0.000000120 9 7 -0.000000072 -0.000000725 -0.000000074 10 7 -0.000000514 -0.000003695 0.000000646 11 6 0.000000302 0.000002459 -0.000000338 12 6 0.000000302 0.000001953 0.000000450 13 6 0.000000031 0.000000998 -0.000000000 14 6 0.000000230 0.000000646 -0.000000227 15 6 0.000000055 0.000000903 0.000000334 16 6 0.000000157 0.000001054 -0.000000121 17 6 0.000000359 0.000001259 0.000000196 18 6 0.000000164 0.000001216 0.000000873 19 6 0.000000314 0.000001263 0.000001107 20 6 0.000000313 0.000001071 0.000000720 21 6 -0.000000066 0.000000274 0.000000031 22 6 -0.000000009 -0.000000228 -0.000000304 23 6 -0.000000205 -0.000000785 -0.000001006 24 6 -0.000000197 -0.000001082 -0.000000380 25 6 -0.000000246 -0.000001589 -0.000000180 26 6 -0.000000293 -0.000002028 -0.000000580 27 6 -0.000000322 -0.000002310 -0.000000262 28 6 -0.000000411 -0.000002715 0.000000267 29 6 -0.000000452 -0.000002371 0.000000805 30 6 -0.000000289 -0.000001803 0.000000392 31 6 -0.000000376 -0.000003348 0.000000251 32 1 0.000000382 0.000002826 -0.000000733 33 1 0.000000344 0.000001865 0.000000787 34 1 0.000000106 0.000001017 -0.000000599 35 1 0.000000246 0.000001152 0.000001098 36 1 0.000000043 0.000000055 0.000000449 37 1 -0.000000261 -0.000001061 -0.000001370 38 1 -0.000000313 -0.000001979 -0.000001066 39 1 -0.000000420 -0.000002894 -0.000000693 40 1 -0.000000315 -0.000002426 0.000001060 41 1 -0.000000179 -0.000001432 0.000000668 42 1 0.000000144 0.000000820 0.000000459 43 1 0.000000139 0.000000737 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000060 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -6.37D-12 DEPred=-1.09D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.01899222D-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: 0.18453 0.81547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 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-0.00001 3.06663 D55 -2.48407 0.00000 0.00000 -0.00001 -0.00000 -2.48407 D56 0.52024 0.00000 0.00000 -0.00000 -0.00000 0.52024 D57 1.22965 0.00000 0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 0.00000 0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13098 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.032510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646306 5.301172 7.296622 2 9 0 -1.111848 7.921427 3.842673 3 9 0 3.888675 9.620260 3.883440 4 8 0 3.115066 5.624583 4.903697 5 1 0 3.257114 5.387646 3.965587 6 7 0 5.256367 7.457095 0.950236 7 7 0 4.349508 6.053179 2.457970 8 7 0 4.951256 7.088493 3.082109 9 7 0 2.054177 7.542691 8.479314 10 7 0 -0.390722 9.413253 15.446708 11 6 0 4.555732 6.320170 1.180941 12 6 0 5.483451 7.914709 2.169802 13 6 0 4.939469 7.173636 4.534507 14 6 0 3.539694 6.927061 5.063236 15 6 0 2.419464 8.005472 4.927335 16 6 0 1.063555 7.509384 4.595163 17 6 0 0.117149 8.360206 4.154953 18 6 0 0.345681 9.791528 4.256660 19 6 0 1.633326 10.180035 4.202780 20 6 0 2.658837 9.344522 4.365248 21 6 0 3.075367 7.577888 6.296564 22 6 0 2.296012 6.917900 7.364737 23 6 0 1.008616 5.522753 8.872121 24 6 0 1.323591 6.765070 9.351143 25 6 0 0.953259 7.318338 10.667592 26 6 0 0.296768 6.535719 11.627021 27 6 0 -0.052124 7.069640 12.857135 28 6 0 0.257860 8.404603 13.144290 29 6 0 0.916749 9.196116 12.197392 30 6 0 1.259969 8.651471 10.969008 31 6 0 -0.101436 8.963269 14.419643 32 1 0 4.187712 5.672903 0.398145 33 1 0 6.011195 8.818554 2.437665 34 1 0 0.834426 6.458583 4.722410 35 1 0 -0.485724 10.427507 4.555517 36 1 0 3.702607 8.371877 6.689584 37 1 0 0.444427 4.734134 9.347967 38 1 0 0.058216 5.498440 11.419068 39 1 0 -0.559680 6.460526 13.596437 40 1 0 1.154544 10.228812 12.426603 41 1 0 1.769731 9.255046 10.227700 42 1 0 5.325961 8.148605 4.820325 43 1 0 5.584700 6.391725 4.943950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826295 4.926263 4.195811 0.000000 5 H 3.701078 5.052027 4.280262 0.977940 0.000000 6 N 7.612960 7.009704 3.892756 4.855216 4.167970 7 N 5.593333 5.935838 3.868902 2.772926 1.977162 8 N 5.646179 6.167128 2.860254 2.972004 2.558033 9 N 2.567007 5.627219 5.366911 4.194003 5.144415 10 N 9.353214 11.721741 12.331475 11.738810 12.701511 11 C 6.848699 6.462995 4.317298 4.051947 3.210960 12 C 6.916542 6.804154 2.896337 4.281134 3.816736 13 C 4.688318 6.136470 2.741172 2.421634 2.518680 14 C 3.349097 4.910742 2.960917 1.379207 1.911671 15 C 3.677572 3.695095 2.419884 2.480534 2.911980 16 C 3.537468 2.338462 3.597729 2.802920 3.116061 17 C 4.643931 1.341820 3.985707 4.126954 4.327973 18 C 5.576406 2.406877 3.566712 5.044956 5.287282 19 C 5.777139 3.573090 2.345619 4.841382 5.065564 20 C 5.095769 4.064032 1.349322 3.786293 4.021757 21 C 2.868061 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002551 4.686017 2.898316 3.849625 23 C 1.714043 5.961993 7.069034 4.493984 5.398896 24 C 2.543265 6.132843 6.680385 4.928475 5.885577 25 C 3.989074 7.155970 7.742108 6.384724 7.345215 26 C 4.700820 8.031218 9.076301 7.346840 8.293328 27 C 6.077125 9.116419 10.127328 8.681962 9.635340 28 C 6.764192 9.414333 10.021177 9.154208 10.116627 29 C 6.302411 8.691454 8.839346 8.413467 9.367196 30 C 4.985998 7.546067 7.619312 7.027904 7.980541 31 C 8.197743 10.676080 11.285575 10.585176 11.547824 32 H 7.361108 6.708648 5.274308 4.631727 3.697841 33 H 7.418470 7.315506 2.690369 4.966923 4.657321 34 H 2.936890 2.588790 4.475323 2.435105 2.754833 35 H 6.191811 2.679668 4.498744 6.012902 6.305319 36 H 3.745143 5.611309 3.076935 3.328997 4.065004 37 H 2.444189 6.548977 8.099268 5.260870 6.108052 38 H 4.422160 8.040005 9.404654 7.197937 8.111695 39 H 6.774816 9.878008 11.140650 9.474507 10.415001 40 H 7.130230 9.173027 8.990631 9.035303 9.972286 41 H 4.923370 7.130962 6.698727 6.582948 7.508872 42 H 5.270653 6.515581 2.260378 3.356441 3.554378 43 H 4.715435 6.956764 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613907 6.142408 0.000000 10 N 15.680048 14.229097 13.668378 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190845 14.595472 13 C 3.609401 2.432176 1.454939 4.901287 12.349209 14 C 4.488282 2.864765 2.437915 3.775625 11.377426 15 C 4.915898 3.692463 3.264304 3.600576 10.978898 16 C 5.555889 4.181580 4.192934 4.008624 11.112861 17 C 6.123511 5.110283 5.112420 4.808378 11.352118 18 C 6.363715 5.765517 5.467842 5.080062 11.220631 19 C 5.578519 5.239557 4.671423 5.041968 11.450356 20 C 4.687413 4.162813 3.462844 4.531859 11.493621 21 C 5.775342 4.322381 3.753823 2.410075 9.955274 22 C 7.085214 5.388966 5.041857 1.300434 8.874885 23 C 9.194636 7.251500 7.177757 2.308169 7.766552 24 C 9.301659 7.561666 7.250196 1.377874 6.863502 25 C 10.628406 8.974020 8.577666 2.459861 5.388405 26 C 11.808484 10.036386 9.746042 3.743066 4.831445 27 C 13.042409 11.337997 10.981133 4.881147 3.508998 28 C 13.212790 11.681961 11.180680 5.072638 2.595990 29 C 12.180107 10.794361 10.188606 4.225123 3.509229 30 C 10.852351 9.419880 8.847127 2.838791 4.832691 31 C 14.573934 13.090499 12.553253 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153088 3.226285 2.128824 7.333985 14.511148 34 H 5.897447 4.200934 4.476121 4.096024 11.191142 35 H 7.402230 6.849374 6.548335 5.492671 10.938729 36 H 6.015905 4.868408 4.027415 2.570604 9.722502 37 H 10.054411 8.028798 8.069417 3.351693 7.732159 38 H 11.851310 9.951090 9.796682 4.099387 5.634643 39 H 13.955140 12.179142 11.887634 5.847074 3.488646 40 H 12.498575 11.270198 10.563910 4.858568 3.489129 41 H 10.072766 8.790672 8.116374 2.463722 5.650720 42 H 3.932000 3.305297 2.070177 4.945695 12.132594 43 H 4.146393 2.796500 2.086430 5.127194 12.455651 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630265 4.123135 2.682664 1.560882 0.000000 16 C 5.026573 5.057879 3.890901 2.586398 1.481530 17 C 5.719048 5.739032 4.980640 3.820039 2.454193 18 C 6.263778 5.854410 5.294662 4.365485 2.817868 19 C 5.707060 4.907970 4.480966 3.867359 2.423163 20 C 4.783798 3.852634 3.153200 2.665936 1.471834 21 C 5.472014 4.789831 2.596756 1.469787 1.577284 22 C 6.610821 6.175820 3.881168 2.616053 2.671887 23 C 8.507183 8.406348 6.082098 4.783936 4.869879 24 C 8.797549 8.378411 6.036678 4.829441 4.723305 25 C 10.196602 9.648354 7.316115 6.184784 5.964265 26 C 11.282988 10.873927 8.500904 7.331643 7.179958 27 C 12.574878 12.065480 9.705305 8.582910 8.358603 28 C 12.881704 12.164957 9.877303 8.846299 8.505891 29 C 11.953052 11.092760 8.887773 7.932505 7.518611 30 C 10.587883 9.788086 7.558142 6.561164 6.185753 31 C 14.280701 13.503668 11.239637 10.244331 9.867939 32 H 1.080353 3.137420 4.463947 4.874004 5.392693 33 H 3.152722 1.080370 2.872472 4.071816 4.445232 34 H 5.138996 5.499959 4.171089 2.766606 2.224232 35 H 7.326272 6.901944 6.326202 5.358627 3.800608 36 H 5.939905 4.879430 2.758616 2.181522 2.210481 37 H 9.280014 9.329195 7.023245 5.722633 5.843322 38 H 11.212588 10.991836 8.604074 7.386355 7.348693 39 H 13.428763 13.007769 10.623922 9.478293 9.295992 40 H 12.381861 11.370861 9.270649 8.414849 7.923527 41 H 9.910558 8.973179 6.840464 5.934979 5.484292 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901812 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088582 4.138889 4.660651 4.591149 3.875187 23 C 4.716152 5.576516 6.321741 6.624446 6.135231 24 C 4.820888 5.567796 6.005790 6.185755 5.770235 25 C 6.076434 6.648235 6.898251 7.102506 6.836224 26 C 7.140239 7.693686 8.057599 8.377755 8.136467 27 C 8.348550 8.798987 9.029678 9.349500 9.199812 28 C 8.633547 8.990548 8.995623 9.219256 9.149849 29 C 7.788485 8.125203 7.983474 8.086742 8.024923 30 C 6.478336 6.915360 6.869589 6.946779 6.785779 31 C 9.999570 10.284713 10.206476 10.434281 10.433376 32 H 5.545085 6.156678 6.827329 6.427625 5.617485 33 H 5.554085 6.156211 6.029384 4.912738 3.902629 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382178 3.706151 2.727276 37 H 5.538454 6.342153 7.176935 7.585794 7.140503 38 H 7.184725 7.807723 8.355437 8.744891 8.444641 39 H 9.206406 9.654454 9.957242 10.338511 10.192700 40 H 8.290659 8.543306 8.221523 8.237893 8.248050 41 H 5.938981 6.356888 6.161903 6.097038 5.930166 42 H 4.315947 5.255398 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539862 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975215 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422328 30 C 5.126400 4.131515 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230375 32 H 6.297430 7.325431 9.051932 9.463202 10.891771 33 H 5.004941 6.456865 8.791492 8.601547 9.775738 34 H 2.958484 3.054357 4.257491 4.664589 6.008202 35 H 4.881899 5.286502 6.702442 6.299610 7.006787 36 H 1.085501 2.132696 4.487601 3.914773 4.949082 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298202 4.843573 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065385 4.654242 3.406311 40 H 6.949413 6.155289 5.899375 4.635143 3.406684 41 H 4.468934 3.733066 4.043130 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201730 7.348496 43 H 3.087604 4.117347 6.093127 6.141644 7.420845 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915181 13.234557 13.615070 12.741054 11.366032 33 H 11.059397 12.181456 12.161580 11.015816 9.766569 34 H 6.925943 8.205676 8.662996 7.960918 6.633991 35 H 8.109530 8.965497 8.855060 7.866480 6.880015 36 H 6.272918 7.337064 7.316460 6.227064 4.935395 37 H 2.908883 4.244456 5.283864 5.315223 4.317223 38 H 1.084481 2.132811 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615411 9.730276 9.748825 8.657918 7.388604 43 H 8.523286 9.739191 9.983611 9.070104 7.753133 31 32 33 34 35 31 C 0.000000 32 H 15.027498 0.000000 33 H 13.451877 4.168915 0.000000 34 H 10.059107 5.528208 6.130943 0.000000 35 H 9.979612 7.856907 7.020254 4.186049 0.000000 36 H 8.635642 6.863089 4.858797 3.969500 5.130494 37 H 6.626119 9.746424 9.768504 4.951930 7.499817 38 H 4.586282 11.770468 11.275048 6.809523 8.467579 39 H 2.674206 14.048237 13.162631 8.982866 9.873228 40 H 2.674191 13.215151 11.196194 8.583222 8.042634 41 H 4.599868 10.737715 8.880607 6.245257 6.215739 42 H 11.057451 5.194264 2.568159 4.799963 6.248135 43 H 11.346090 4.809639 3.514664 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626179 2.241156 0.000000 39 H 8.338163 4.694481 2.459337 0.000000 40 H 6.546314 6.338277 4.959182 4.301983 0.000000 41 H 4.127259 4.792599 4.296595 4.958214 2.482307 42 H 2.485811 7.482482 8.849628 10.700959 8.920956 43 H 3.241992 6.968887 8.559623 10.612430 9.504716 41 42 43 41 H 0.000000 42 H 6.565873 0.000000 43 H 7.118329 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277745 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961044886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000034 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2531 1759. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000064 -0.000000153 -0.000001078 2 9 0.000000271 0.000001488 -0.000000087 3 9 0.000000301 0.000001272 0.000000983 4 8 0.000000086 0.000000781 -0.000000760 5 1 0.000000120 0.000001275 -0.000000882 6 7 0.000000371 0.000002526 0.000000226 7 7 0.000000237 0.000001901 -0.000000565 8 7 0.000000182 0.000001642 0.000000012 9 7 -0.000000115 -0.000000658 -0.000000072 10 7 -0.000000524 -0.000003686 0.000000668 11 6 0.000000352 0.000002435 -0.000000448 12 6 0.000000365 0.000002026 0.000000309 13 6 0.000000195 0.000000940 0.000000013 14 6 0.000000006 0.000000839 -0.000000209 15 6 0.000000263 0.000000865 0.000000104 16 6 0.000000142 0.000001077 -0.000000100 17 6 0.000000087 0.000001286 0.000000257 18 6 0.000000310 0.000001236 0.000000839 19 6 0.000000212 0.000001171 0.000001113 20 6 0.000000132 0.000001142 0.000000887 21 6 0.000000083 0.000000217 0.000000023 22 6 -0.000000050 -0.000000182 -0.000000270 23 6 -0.000000196 -0.000000885 -0.000000986 24 6 -0.000000177 -0.000001072 -0.000000443 25 6 -0.000000255 -0.000001652 -0.000000212 26 6 -0.000000389 -0.000002066 -0.000000521 27 6 -0.000000409 -0.000002602 -0.000000396 28 6 -0.000000392 -0.000002661 0.000000306 29 6 -0.000000277 -0.000002321 0.000000600 30 6 -0.000000204 -0.000001654 0.000000453 31 6 -0.000000410 -0.000003292 0.000000357 32 1 0.000000334 0.000002829 -0.000000707 33 1 0.000000333 0.000001856 0.000000802 34 1 0.000000109 0.000001008 -0.000000584 35 1 0.000000240 0.000001101 0.000001083 36 1 0.000000030 0.000000032 0.000000446 37 1 -0.000000238 -0.000001006 -0.000001369 38 1 -0.000000362 -0.000001924 -0.000001065 39 1 -0.000000475 -0.000002874 -0.000000689 40 1 -0.000000276 -0.000002408 0.000001097 41 1 -0.000000171 -0.000001471 0.000000724 42 1 0.000000164 0.000000836 0.000000451 43 1 0.000000064 0.000000786 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000025 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= -5.32D-11 DEPred=-1.03D-11 R= 5.15D+00 Trust test= 5.15D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.18687911D-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: 0.88093 0.11907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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0.00000 3.06664 D55 -2.48407 -0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00001 0.00001 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 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0.00490 0.00000 -0.00000 0.00000 0.00000 0.00490 D92 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 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 0.000015 0.000004 NO Predicted change in Energy=-1.943932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646331 5.301162 7.296629 2 9 0 -1.111849 7.921435 3.842702 3 9 0 3.888677 9.620257 3.883435 4 8 0 3.115069 5.624580 4.903696 5 1 0 3.257108 5.387646 3.965584 6 7 0 5.256358 7.457096 0.950228 7 7 0 4.349491 6.053186 2.457962 8 7 0 4.951252 7.088492 3.082102 9 7 0 2.054183 7.542688 8.479313 10 7 0 -0.390754 9.413264 15.446691 11 6 0 4.555712 6.320178 1.180932 12 6 0 5.483452 7.914705 2.169794 13 6 0 4.939472 7.173631 4.534500 14 6 0 3.539700 6.927058 5.063235 15 6 0 2.419471 8.005470 4.927340 16 6 0 1.063559 7.509385 4.595176 17 6 0 0.117151 8.360211 4.154976 18 6 0 0.345687 9.791533 4.256686 19 6 0 1.633332 10.180036 4.202797 20 6 0 2.658844 9.344520 4.365254 21 6 0 3.075380 7.577884 6.296566 22 6 0 2.296025 6.917895 7.364739 23 6 0 1.008636 5.522745 8.872126 24 6 0 1.323600 6.765066 9.351144 25 6 0 0.953261 7.318337 10.667589 26 6 0 0.296769 6.535718 11.627018 27 6 0 -0.052130 7.069642 12.857129 28 6 0 0.257846 8.404608 13.144280 29 6 0 0.916734 9.196120 12.197382 30 6 0 1.259963 8.651473 10.969001 31 6 0 -0.101460 8.963277 14.419629 32 1 0 4.187681 5.672918 0.398137 33 1 0 6.011207 8.818543 2.437658 34 1 0 0.834429 6.458585 4.722421 35 1 0 -0.485714 10.427512 4.555551 36 1 0 3.702622 8.371870 6.689585 37 1 0 0.444451 4.734124 9.347974 38 1 0 0.058224 5.498437 11.419068 39 1 0 -0.559686 6.460528 13.596431 40 1 0 1.154523 10.228819 12.426590 41 1 0 1.769725 9.255047 10.227694 42 1 0 5.325967 8.148600 4.820317 43 1 0 5.584704 6.391719 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826291 4.926266 4.195812 0.000000 5 H 3.701074 5.052027 4.280260 0.977940 0.000000 6 N 7.612960 7.009713 3.892752 4.855218 4.167973 7 N 5.593328 5.935832 3.868891 2.772925 1.977162 8 N 5.646176 6.167131 2.860250 2.972005 2.558035 9 N 2.567007 5.627199 5.366913 4.194002 5.144413 10 N 9.353213 11.721693 12.331475 11.738810 12.701508 11 C 6.848696 6.462994 4.317288 4.051947 3.210961 12 C 6.916542 6.804166 2.896339 4.281136 3.816739 13 C 4.688314 6.136472 2.741173 2.421634 2.518682 14 C 3.349095 4.910743 2.960918 1.379207 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911978 16 C 3.537474 2.338462 3.597728 2.802922 3.116059 17 C 4.643938 1.341820 3.985707 4.126957 4.327973 18 C 5.576411 2.406877 3.566712 5.044958 5.287281 19 C 5.777143 3.573089 2.345619 4.841383 5.065563 20 C 5.095772 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865425 3.264344 2.399387 3.203692 22 C 1.743722 5.002544 4.686020 2.898315 3.849623 23 C 1.714043 5.961986 7.069037 4.493982 5.398892 24 C 2.543265 6.132824 6.680387 4.928474 5.885574 25 C 3.989074 7.155941 7.742109 6.384723 7.345213 26 C 4.700820 8.031189 9.076303 7.346839 8.293326 27 C 6.077125 9.116383 10.127328 8.681961 9.635338 28 C 6.764192 9.414291 10.021178 9.154207 10.116625 29 C 6.302411 8.691412 8.839347 8.413467 9.367194 30 C 4.985998 7.546031 7.619313 7.027903 7.980539 31 C 8.197743 10.676034 11.285575 10.585175 11.547821 32 H 7.361105 6.708642 5.274295 4.631727 3.697841 33 H 7.418472 7.315523 2.690380 4.966927 4.657325 34 H 2.936896 2.588790 4.475322 2.435107 2.754830 35 H 6.191817 2.679668 4.498744 6.012903 6.305318 36 H 3.745142 5.611307 3.076940 3.328997 4.065004 37 H 2.444189 6.548973 8.099270 5.260867 6.108048 38 H 4.422160 8.039982 9.404655 7.197937 8.111693 39 H 6.774816 9.877973 11.140651 9.474506 10.414999 40 H 7.130230 9.172982 8.990631 9.035303 9.972284 41 H 4.923370 7.130926 6.698728 6.582947 7.508869 42 H 5.270650 6.515582 2.260381 3.356441 3.554379 43 H 4.715428 6.956765 3.797977 2.586352 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142409 0.000000 10 N 15.680048 14.229094 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595478 13 C 3.609401 2.432177 1.454939 4.901290 12.349218 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692454 3.264302 3.600571 10.978888 16 C 5.555893 4.181573 4.192935 4.008612 11.112837 17 C 6.123518 5.110276 5.112422 4.808360 11.352080 18 C 6.363722 5.765509 5.467843 5.080044 11.220590 19 C 5.578523 5.239548 4.671423 5.041955 11.450329 20 C 4.687414 4.162804 3.462842 4.531854 11.493608 21 C 5.775343 4.322377 3.753822 2.410076 9.955274 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308169 7.766552 24 C 9.301660 7.561662 7.250196 1.377874 6.863502 25 C 10.628406 8.974016 8.577668 2.459861 5.388405 26 C 11.808485 10.036383 9.746044 3.743066 4.831445 27 C 13.042410 11.337994 10.981136 4.881147 3.508997 28 C 13.212790 11.681958 11.180683 5.072638 2.595990 29 C 12.180107 10.794357 10.188609 4.225123 3.509229 30 C 10.852351 9.419876 8.847130 2.838791 4.832691 31 C 14.573935 13.090496 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333992 14.511159 34 H 5.897451 4.200927 4.476122 4.096013 11.191120 35 H 7.402237 6.849366 6.548336 5.492649 10.938677 36 H 6.015906 4.868405 4.027415 2.570607 9.722507 37 H 10.054410 8.028793 8.069415 3.351693 7.732158 38 H 11.851311 9.951087 9.796684 4.099388 5.634642 39 H 13.955141 12.179139 11.887636 5.847074 3.488646 40 H 12.498576 11.270194 10.563914 4.858568 3.489129 41 H 10.072766 8.790668 8.116376 2.463722 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132605 43 H 4.146392 2.796504 2.086430 5.127200 12.455668 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622930 1.516484 0.000000 15 C 4.630259 4.123139 2.682663 1.560882 0.000000 16 C 5.026570 5.057887 3.890902 2.586398 1.481530 17 C 5.719046 5.739043 4.980642 3.820039 2.454194 18 C 6.263775 5.854420 5.294663 4.365485 2.817868 19 C 5.707054 4.907978 4.480966 3.867358 2.423163 20 C 4.783791 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671886 23 C 8.507180 8.406349 6.082097 4.783935 4.869879 24 C 8.797546 8.378414 6.036681 4.829441 4.723301 25 C 10.196599 9.648358 7.316120 6.184784 5.964259 26 C 11.282985 10.873931 8.500909 7.331644 7.179953 27 C 12.574874 12.065485 9.705311 8.582911 8.358596 28 C 12.881700 12.164963 9.877310 8.846300 8.505883 29 C 11.953048 11.092766 8.887781 7.932506 7.518602 30 C 10.587879 9.788091 7.558149 6.561165 6.185745 31 C 14.280697 13.503674 11.239645 10.244332 9.867930 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071820 4.445241 34 H 5.138993 5.499965 4.171090 2.766607 2.224232 35 H 7.326269 6.901955 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280011 9.329196 7.023243 5.722632 5.843322 38 H 11.212586 10.991839 8.604077 7.386356 7.348689 39 H 13.428760 13.007773 10.623928 9.478293 9.295986 40 H 12.381857 11.370867 9.270658 8.414850 7.923517 41 H 9.910554 8.973184 6.840471 5.934980 5.484283 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117277 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088578 4.138883 4.660645 4.591145 3.875186 23 C 4.716149 5.576510 6.321736 6.624443 6.135231 24 C 4.820878 5.567779 6.005774 6.185744 5.770230 25 C 6.076419 6.648211 6.898226 7.102490 6.836217 26 C 7.140224 7.693663 8.057576 8.377740 8.136461 27 C 8.348533 8.798959 9.029649 9.349481 9.199804 28 C 8.633527 8.990515 8.995589 9.219232 9.149838 29 C 7.788464 8.125169 7.983437 8.086717 8.024911 30 C 6.478316 6.915330 6.869557 6.946757 6.785769 31 C 9.999547 10.284677 10.206438 10.434255 10.433364 32 H 5.545078 6.156671 6.827321 6.427616 5.617475 33 H 5.554098 6.156228 6.029402 4.912755 3.902642 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727276 37 H 5.538453 6.342150 7.176932 7.585793 7.140504 38 H 7.184714 7.807705 8.355419 8.744879 8.444636 39 H 9.206390 9.654427 9.957215 10.338493 10.192692 40 H 8.290636 8.543268 8.221482 8.237865 8.248037 41 H 5.938961 6.356857 6.161870 6.097015 5.930155 42 H 4.315948 5.255399 5.274476 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100861 4.723357 3.020314 2.507307 1.401420 27 C 7.285644 5.975216 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207698 4.267531 2.792416 29 C 6.488302 5.517897 4.955749 3.765188 2.422328 30 C 5.126400 4.131516 3.774783 2.485970 1.400774 31 C 8.831522 7.726771 6.621507 5.705478 4.230374 32 H 6.297426 7.325427 9.051927 9.463196 10.891764 33 H 5.004947 6.456870 8.791495 8.601553 9.775746 34 H 2.958483 3.054354 4.257487 4.664578 6.008187 35 H 4.881895 5.286494 6.702436 6.299590 7.006756 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298203 4.843573 2.718600 2.735295 2.162833 39 H 8.231051 6.870098 5.065384 4.654243 3.406311 40 H 6.949413 6.155289 5.899375 4.635143 3.406684 41 H 4.468935 3.733066 4.043130 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117348 6.093126 6.141649 7.420854 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915175 13.234550 13.615062 12.741045 11.366024 33 H 11.059405 12.181465 12.161590 11.015826 9.766578 34 H 6.925929 8.205659 8.662977 7.960899 6.633973 35 H 8.109500 8.965461 8.855015 7.866433 6.879974 36 H 6.272921 7.337067 7.316464 6.227069 4.935399 37 H 2.908882 4.244456 5.283864 5.315222 4.317223 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147263 1.083373 42 H 8.615416 9.730283 9.748834 8.657928 7.388612 43 H 8.523295 9.739203 9.983625 9.070119 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059086 5.528201 6.130953 0.000000 35 H 9.979563 7.856900 7.020273 4.186049 0.000000 36 H 8.635646 6.863086 4.858803 3.969500 5.130489 37 H 6.626118 9.746419 9.768507 4.951927 7.499813 38 H 4.586282 11.770462 11.275054 6.809512 8.467557 39 H 2.674206 14.048230 13.162639 8.982850 9.873193 40 H 2.674191 13.215142 11.196206 8.583201 8.042581 41 H 4.599868 10.737707 8.880617 6.245239 6.215696 42 H 11.057461 5.194264 2.568160 4.799964 6.248134 43 H 11.346105 4.809642 3.514658 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626181 2.241155 0.000000 39 H 8.338166 4.694481 2.459337 0.000000 40 H 6.546319 6.338277 4.959182 4.301983 0.000000 41 H 4.127264 4.792600 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849633 10.700966 8.920967 43 H 3.241993 6.968885 8.559629 10.612441 9.504732 41 42 43 41 H 0.000000 42 H 6.565882 0.000000 43 H 7.118342 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637780 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967453209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000017 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2827 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2491 850. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000000097 -0.000001052 2 9 0.000000071 0.000001412 -0.000000095 3 9 0.000000167 0.000001309 0.000001078 4 8 0.000000061 0.000000952 -0.000000828 5 1 0.000000144 0.000001249 -0.000000921 6 7 0.000000385 0.000002559 0.000000122 7 7 0.000000279 0.000001853 -0.000000545 8 7 0.000000280 0.000001649 -0.000000060 9 7 -0.000000044 -0.000000767 -0.000000067 10 7 -0.000000458 -0.000003719 0.000000623 11 6 0.000000347 0.000002458 -0.000000388 12 6 0.000000261 0.000001993 0.000000362 13 6 0.000000085 0.000000981 0.000000016 14 6 0.000000131 0.000000724 -0.000000163 15 6 -0.000000032 0.000000921 0.000000229 16 6 0.000000215 0.000001066 -0.000000074 17 6 0.000000423 0.000001201 0.000000231 18 6 0.000000094 0.000001182 0.000000840 19 6 0.000000376 0.000001376 0.000001076 20 6 0.000000362 0.000000930 0.000000786 21 6 -0.000000020 0.000000252 0.000000072 22 6 -0.000000027 -0.000000191 -0.000000315 23 6 -0.000000208 -0.000000817 -0.000001001 24 6 -0.000000209 -0.000000998 -0.000000325 25 6 -0.000000260 -0.000001604 -0.000000190 26 6 -0.000000310 -0.000001994 -0.000000665 27 6 -0.000000416 -0.000002588 -0.000000376 28 6 -0.000000358 -0.000002740 0.000000175 29 6 -0.000000264 -0.000002272 0.000000605 30 6 -0.000000249 -0.000001869 0.000000376 31 6 -0.000000517 -0.000003188 0.000000605 32 1 0.000000404 0.000002808 -0.000000719 33 1 0.000000303 0.000001863 0.000000789 34 1 0.000000111 0.000001069 -0.000000594 35 1 0.000000224 0.000001161 0.000001076 36 1 0.000000028 0.000000034 0.000000439 37 1 -0.000000267 -0.000001055 -0.000001362 38 1 -0.000000368 -0.000001934 -0.000001063 39 1 -0.000000478 -0.000002879 -0.000000662 40 1 -0.000000267 -0.000002407 0.000001118 41 1 -0.000000158 -0.000001448 0.000000710 42 1 0.000000141 0.000000812 0.000000450 43 1 0.000000118 0.000000751 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000050 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= 5.09D-11 DEPred=-1.94D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.12051683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65801603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014364 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 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00001 0.00001 2.94965 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51849 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 0.00000 0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00001 -0.00001 2.03198 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94750 0.00000 0.00000 0.00000 0.00000 1.94751 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10969 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01747 -0.00000 0.00000 0.00001 0.00001 2.01748 A38 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 -0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 -0.00000 0.00000 -0.00001 -0.00001 2.15347 A41 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 -0.00000 0.00000 -0.00001 -0.00001 2.12904 A43 2.08492 0.00000 0.00000 0.00001 0.00001 2.08493 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A46 2.12848 0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 0.00000 0.00000 -0.00000 -0.00000 1.93511 A48 1.94947 -0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 0.00000 0.00000 0.00000 0.00000 2.25100 A55 1.99651 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00908 -0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13155 0.00000 0.00000 0.00003 0.00003 3.13158 D5 -0.89802 0.00000 0.00000 0.00002 0.00002 -0.89800 D6 1.64446 -0.00000 0.00000 0.00002 0.00002 1.64448 D7 2.86402 0.00000 0.00000 0.00002 0.00002 2.86403 D8 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00552 -0.00000 0.00000 0.00000 0.00000 0.00552 D11 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13132 D12 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D14 0.00508 -0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00284 D17 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D18 -3.13700 -0.00000 0.00000 0.00000 0.00000 -3.13700 D19 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D20 -0.82771 -0.00000 0.00000 -0.00004 -0.00004 -0.82775 D21 -2.98097 -0.00000 0.00000 -0.00004 -0.00004 -2.98101 D22 1.22524 -0.00000 0.00000 -0.00004 -0.00004 1.22521 D23 2.30579 -0.00000 0.00000 -0.00004 -0.00004 2.30575 D24 0.15252 -0.00000 0.00000 -0.00004 -0.00004 0.15249 D25 -1.92445 -0.00000 0.00000 -0.00004 -0.00004 -1.92448 D26 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D27 -3.13535 0.00000 0.00000 -0.00000 -0.00000 -3.13535 D28 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 D29 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13783 D30 1.20775 -0.00000 0.00000 0.00000 0.00000 1.20775 D31 -1.29209 -0.00000 0.00000 0.00000 0.00000 -1.29209 D32 -2.59617 -0.00000 0.00000 0.00001 0.00001 -2.59616 D33 -2.96645 -0.00000 0.00000 0.00000 0.00000 -2.96645 D34 0.81689 -0.00000 0.00000 0.00001 0.00001 0.81690 D35 -0.48718 -0.00000 0.00000 0.00001 0.00001 -0.48718 D36 -0.86417 -0.00000 0.00000 0.00000 0.00000 -0.86417 D37 2.91917 -0.00000 0.00000 0.00001 0.00001 2.91917 D38 1.61509 -0.00000 0.00000 0.00001 0.00001 1.61510 D39 -0.03995 0.00000 0.00000 -0.00001 -0.00001 -0.03995 D40 -2.56014 0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 0.00000 0.00000 -0.00001 -0.00001 2.45097 D42 -0.06921 0.00000 0.00000 -0.00001 -0.00001 -0.06922 D43 0.07406 0.00000 0.00000 0.00001 0.00001 0.07407 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66944 D45 -2.39730 -0.00000 0.00000 0.00000 0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 -0.00000 -0.00000 0.19807 D47 -2.87018 0.00000 0.00000 0.00002 0.00002 -2.87016 D48 0.28648 0.00000 0.00000 0.00002 0.00002 0.28650 D49 -0.28117 0.00000 0.00000 0.00002 0.00002 -0.28115 D50 2.87549 -0.00000 0.00000 0.00001 0.00001 2.87551 D51 2.29927 0.00000 0.00000 0.00002 0.00002 2.29930 D52 -0.82725 0.00000 0.00000 0.00002 0.00002 -0.82723 D53 0.06233 -0.00000 0.00000 -0.00003 -0.00003 0.06230 D54 3.06664 -0.00000 0.00000 -0.00002 -0.00002 3.06662 D55 -2.48407 -0.00000 0.00000 -0.00002 -0.00002 -2.48409 D56 0.52024 -0.00000 0.00000 -0.00002 -0.00002 0.52022 D57 1.22964 -0.00000 0.00000 -0.00003 -0.00003 1.22961 D58 -2.04924 -0.00000 0.00000 -0.00003 -0.00003 -2.04926 D59 -0.20644 -0.00000 0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55847 -0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00001 -0.00001 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00001 -0.00001 0.50812 D69 0.50614 -0.00000 0.00000 -0.00001 -0.00001 0.50613 D70 -2.43522 -0.00000 0.00000 -0.00001 -0.00001 -2.43523 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27039 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 0.00000 0.00000 0.00002 0.00002 2.74662 D74 -0.25212 0.00000 0.00000 0.00001 0.00001 -0.25212 D75 -0.11292 -0.00000 0.00000 -0.00002 -0.00002 -0.11294 D76 3.01543 -0.00000 0.00000 -0.00002 -0.00002 3.01541 D77 1.20663 -0.00000 0.00000 -0.00001 -0.00001 1.20661 D78 -1.94820 -0.00000 0.00000 -0.00001 -0.00001 -1.94822 D79 -2.73020 -0.00000 0.00000 -0.00002 -0.00002 -2.73021 D80 0.39816 -0.00000 0.00000 -0.00001 -0.00001 0.39814 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13940 D83 -3.13234 -0.00000 0.00000 -0.00003 -0.00003 -3.13237 D84 0.00325 0.00000 0.00000 -0.00002 -0.00002 0.00323 D85 -3.05906 0.00000 0.00000 -0.00023 -0.00023 -3.05929 D86 0.08385 -0.00000 0.00000 -0.00023 -0.00023 0.08362 D87 0.08878 -0.00000 0.00000 -0.00024 -0.00024 0.08855 D88 -3.05149 -0.00000 0.00000 -0.00024 -0.00024 -3.05173 D89 -3.13539 -0.00000 0.00000 -0.00001 -0.00001 -3.13540 D90 0.01192 -0.00000 0.00000 -0.00003 -0.00003 0.01189 D91 0.00490 -0.00000 0.00000 -0.00001 -0.00001 0.00488 D92 -3.13099 0.00000 0.00000 -0.00003 -0.00003 -3.13101 D93 3.13650 0.00000 0.00000 0.00001 0.00001 3.13651 D94 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D95 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13890 -0.00000 0.00000 0.00001 0.00001 3.13891 D97 -0.00250 -0.00000 0.00000 0.00001 0.00001 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00002 0.00002 3.13349 D100 -0.00539 -0.00000 0.00000 0.00001 0.00001 -0.00537 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00001 0.00001 3.13784 D104 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000827 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-4.419115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646355 5.301160 7.296644 2 9 0 -1.111855 7.921291 3.842630 3 9 0 3.888620 9.620288 3.883458 4 8 0 3.115111 5.624590 4.903715 5 1 0 3.257176 5.387642 3.965611 6 7 0 5.256334 7.457139 0.950236 7 7 0 4.349560 6.053186 2.457987 8 7 0 4.951255 7.088538 3.082114 9 7 0 2.054168 7.542700 8.479314 10 7 0 -0.390671 9.413263 15.446727 11 6 0 4.555762 6.320178 1.180955 12 6 0 5.483401 7.914775 2.169797 13 6 0 4.939470 7.173689 4.534511 14 6 0 3.539703 6.927079 5.063244 15 6 0 2.419440 8.005461 4.927331 16 6 0 1.063551 7.509327 4.595155 17 6 0 0.117125 8.360113 4.154916 18 6 0 0.345612 9.791443 4.256597 19 6 0 1.633246 10.179997 4.202733 20 6 0 2.658778 9.344512 4.365235 21 6 0 3.075355 7.577906 6.296564 22 6 0 2.296018 6.917906 7.364743 23 6 0 1.008661 5.522740 8.872141 24 6 0 1.323601 6.765070 9.351151 25 6 0 0.953264 7.318342 10.667598 26 6 0 0.296549 6.535800 11.626936 27 6 0 -0.052329 7.069721 12.857054 28 6 0 0.257886 8.404611 13.144303 29 6 0 0.916989 9.196049 12.197492 30 6 0 1.260197 8.651403 10.969104 31 6 0 -0.101398 8.963276 14.419660 32 1 0 4.187772 5.672886 0.398166 33 1 0 6.011096 8.818652 2.437650 34 1 0 0.834450 6.458523 4.722420 35 1 0 -0.485820 10.427401 4.555422 36 1 0 3.702571 8.371916 6.689577 37 1 0 0.444514 4.734099 9.348000 38 1 0 0.057796 5.498583 11.418906 39 1 0 -0.560060 6.460666 13.596284 40 1 0 1.154960 10.228689 12.426773 41 1 0 1.770124 9.254921 10.227864 42 1 0 5.325937 8.148670 4.820324 43 1 0 5.584724 6.391797 4.943956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944111 5.281383 0.000000 4 O 2.826297 4.926254 4.195813 0.000000 5 H 3.701082 5.052023 4.280276 0.977940 0.000000 6 N 7.612955 7.009652 3.892769 4.855211 4.167965 7 N 5.593340 5.935833 3.868934 2.772931 1.977164 8 N 5.646180 6.167104 2.860263 2.972003 2.558030 9 N 2.567007 5.627245 5.366887 4.194002 5.144417 10 N 9.353220 11.721824 12.331439 11.738810 12.701514 11 C 6.848701 6.462969 4.317329 4.051946 3.210959 12 C 6.916536 6.804103 2.896332 4.281128 3.816730 13 C 4.688320 6.136461 2.741168 2.421633 2.518675 14 C 3.349097 4.910738 2.960914 1.379206 1.911671 15 C 3.677574 3.695093 2.419881 2.480537 2.911989 16 C 3.537471 2.338461 3.597733 2.802917 3.116066 17 C 4.643942 1.341820 3.985712 4.126949 4.327972 18 C 5.576420 2.406876 3.566711 5.044953 5.287281 19 C 5.777153 3.573095 2.345617 4.841387 5.065574 20 C 5.095768 4.064031 1.349323 3.786294 4.021766 21 C 2.868061 4.865433 3.264323 2.399386 3.203694 22 C 1.743722 5.002566 4.686000 2.898316 3.849628 23 C 1.714043 5.962015 7.069018 4.493986 5.398899 24 C 2.543266 6.132871 6.680364 4.928477 5.885581 25 C 3.989076 7.156008 7.742081 6.384725 7.345219 26 C 4.700824 8.031103 9.076260 7.346856 8.293340 27 C 6.077129 9.116337 10.127284 8.681974 9.635350 28 C 6.764197 9.414399 10.021145 9.154208 10.116631 29 C 6.302415 8.691659 8.839328 8.413455 9.367193 30 C 4.986002 7.546279 7.619299 7.027891 7.980538 31 C 8.197749 10.676157 11.285541 10.585176 11.547827 32 H 7.361112 6.708629 5.274347 4.631728 3.697842 33 H 7.418459 7.315440 2.690332 4.966915 4.657313 34 H 2.936887 2.588789 4.475330 2.435103 2.754841 35 H 6.191834 2.679660 4.498743 6.012903 6.305320 36 H 3.745143 5.611317 3.076906 3.328996 4.065004 37 H 2.444186 6.549014 8.099255 5.260868 6.108053 38 H 4.422165 8.039749 9.404608 7.197969 8.111717 39 H 6.774820 9.877838 11.140599 9.474527 10.415015 40 H 7.130234 9.173334 8.990622 9.035282 9.972278 41 H 4.923373 7.131311 6.698732 6.582922 7.508861 42 H 5.270654 6.515578 2.260367 3.356439 3.554374 43 H 4.715440 6.956755 3.797971 2.586352 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182189 6.613914 6.142405 0.000000 10 N 15.680031 14.229100 13.668364 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412548 12 C 1.322241 2.198673 1.340958 7.190833 14.595447 13 C 3.609401 2.432174 1.454938 4.901286 12.349192 14 C 4.488277 2.864773 2.437914 3.775624 11.377419 15 C 4.915883 3.692478 3.264300 3.600578 10.978904 16 C 5.555861 4.181589 4.192923 4.008632 11.112891 17 C 6.123464 5.110282 5.112399 4.808401 11.352180 18 C 6.363662 5.765515 5.467820 5.080093 11.220702 19 C 5.578483 5.239567 4.671412 5.041989 11.450394 20 C 4.687398 4.162831 3.462841 4.531857 11.493621 21 C 5.775334 4.322388 3.753820 2.410075 9.955268 22 C 7.085206 5.388973 5.041856 1.300434 8.874884 23 C 9.194629 7.251507 7.177756 2.308167 7.766562 24 C 9.301652 7.561674 7.250195 1.377874 6.863505 25 C 10.628396 8.974026 8.577663 2.459860 5.388408 26 C 11.808483 10.036406 9.746066 3.743074 4.831446 27 C 13.042404 11.338014 10.981150 4.881152 3.508999 28 C 13.212776 11.681966 11.180671 5.072636 2.595990 29 C 12.180086 10.794354 10.188572 4.225113 3.509229 30 C 10.852332 9.419873 8.847094 2.838779 4.832691 31 C 14.573919 13.090502 12.553242 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564661 16.168233 33 H 2.153087 3.226285 2.128823 7.333965 14.511109 34 H 5.897430 4.200947 4.476116 4.096023 11.191165 35 H 7.402172 6.849371 6.548314 5.492720 10.938833 36 H 6.015898 4.868414 4.027413 2.570602 9.722485 37 H 10.054403 8.028802 8.069413 3.351693 7.732178 38 H 11.851321 9.951125 9.796734 4.099405 5.634642 39 H 13.955140 12.179165 11.887665 5.847082 3.488648 40 H 12.498547 11.270182 10.563856 4.858554 3.489128 41 H 10.072739 8.790654 8.116314 2.463698 5.650720 42 H 3.932002 3.305298 2.070178 4.945693 12.132570 43 H 4.146395 2.796485 2.086428 5.127198 12.455634 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481674 2.537113 0.000000 14 C 4.058679 3.622919 1.516484 0.000000 15 C 4.630268 4.123114 2.682667 1.560887 0.000000 16 C 5.026567 5.057848 3.890897 2.586397 1.481528 17 C 5.719028 5.738984 4.980633 3.820037 2.454192 18 C 6.263754 5.854357 5.294658 4.365487 2.817868 19 C 5.707052 4.907928 4.480969 3.867367 2.423169 20 C 4.783805 3.852609 3.153202 2.665938 1.471833 21 C 5.472014 4.789820 2.596757 1.469786 1.577285 22 C 6.610821 6.175810 3.881169 2.616053 2.671889 23 C 8.507184 8.406340 6.082099 4.783935 4.869880 24 C 8.797551 8.378401 6.036680 4.829441 4.723306 25 C 10.196603 9.648342 7.316114 6.184782 5.964266 26 C 11.282992 10.873937 8.500948 7.331657 7.179923 27 C 12.574880 12.065483 9.705338 8.582919 8.358574 28 C 12.881704 12.164938 9.877293 8.846294 8.505896 29 C 11.953049 11.092720 8.887720 7.932486 7.518650 30 C 10.587881 9.788048 7.558087 6.561145 6.185799 31 C 14.280701 13.503646 11.239623 10.244326 9.867945 32 H 1.080353 3.137419 4.463946 4.874008 5.392702 33 H 3.152722 1.080371 2.872475 4.071803 4.445197 34 H 5.138996 5.499937 4.171087 2.766605 2.224231 35 H 7.326244 6.901890 6.326203 5.358635 3.800611 36 H 5.939906 4.879420 2.758618 2.181522 2.210481 37 H 9.280013 9.329185 7.023241 5.722630 5.843326 38 H 11.212599 10.991870 8.604163 7.386387 7.348630 39 H 13.428767 13.007785 10.623981 9.478310 9.295944 40 H 12.381856 11.370803 9.270563 8.414819 7.923591 41 H 9.910554 8.973119 6.840362 5.934944 5.484380 42 H 4.145064 2.665482 1.087029 2.177596 2.911989 43 H 3.901803 3.166336 1.093322 2.117278 3.552915 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453014 0.000000 19 C 2.758808 2.369153 1.346059 0.000000 20 C 2.442441 2.733729 2.358449 1.332725 0.000000 21 C 2.635688 3.734920 4.063583 3.637950 2.650371 22 C 3.088588 4.138904 4.660673 4.591166 3.875185 23 C 4.716158 5.576534 6.321764 6.624463 6.135228 24 C 4.820896 5.567819 6.005820 6.185775 5.770232 25 C 6.076446 6.648266 6.898289 7.102529 6.836221 26 C 7.140168 7.693595 8.057513 8.377692 8.136418 27 C 8.348497 8.798922 9.029617 9.349451 9.199769 28 C 8.633571 8.990599 8.995683 9.219288 9.149848 29 C 7.788583 8.125367 7.983656 8.086862 8.024968 30 C 6.478443 6.915535 6.869782 6.946908 6.785832 31 C 9.999598 10.284771 10.206543 10.434317 10.433377 32 H 5.545087 6.156665 6.827313 6.427627 5.617499 33 H 5.554040 6.156148 6.029312 4.912673 3.902583 34 H 1.082993 2.110133 3.400634 3.841552 3.432884 35 H 3.304131 2.190348 1.088585 2.162414 3.331263 36 H 3.477800 4.390907 4.382194 3.706164 2.727272 37 H 5.538469 6.342183 7.176970 7.585819 7.140506 38 H 7.184582 7.807524 8.355248 8.744760 8.444558 39 H 9.206309 9.654321 9.957111 10.338414 10.192632 40 H 8.290810 8.543553 8.221801 8.238080 8.248129 41 H 5.939172 6.357184 6.162234 6.097270 5.930275 42 H 4.315946 5.255396 5.274478 4.259539 2.958189 43 H 4.670283 5.864426 6.283179 5.523952 4.196976 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424051 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865859 3.587783 2.539866 1.475226 0.000000 26 C 6.100870 4.723365 3.020313 2.507309 1.401420 27 C 7.285649 5.975220 4.404359 3.778538 2.422137 28 C 7.450711 6.306154 5.207706 4.267533 2.792418 29 C 6.488288 5.517890 4.955760 3.765188 2.422328 30 C 5.126385 4.131508 3.774792 2.485969 1.400774 31 C 8.831517 7.726771 6.621516 5.705481 4.230377 32 H 6.297434 7.325435 9.051936 9.463207 10.891776 33 H 5.004922 6.456848 8.791477 8.601529 9.775717 34 H 2.958480 3.054355 4.257490 4.664589 6.008206 35 H 4.881922 5.286536 6.702480 6.299658 7.006847 36 H 1.085501 2.132695 4.487599 3.914771 4.949077 37 H 4.931514 3.482871 1.080120 2.213063 2.945925 38 H 6.298225 4.843589 2.718592 2.735300 2.162834 39 H 8.231062 6.870106 5.065384 4.654245 3.406312 40 H 6.949391 6.155278 5.899387 4.635143 3.406685 41 H 4.468907 3.733051 4.043141 2.677194 2.147316 42 H 2.751395 4.143580 6.477005 6.201728 7.348491 43 H 3.087610 4.117352 6.093131 6.141651 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790592 2.428141 1.399015 0.000000 30 C 2.416017 2.790841 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915180 13.234556 13.615077 12.741067 11.366046 33 H 11.059405 12.181455 12.161549 11.015755 9.766510 34 H 6.925868 8.205620 8.663013 7.961002 6.634082 35 H 8.109438 8.965435 8.855149 7.866723 6.880266 36 H 6.272945 7.337081 7.316448 6.227021 4.935348 37 H 2.908877 4.244460 5.283881 5.315245 4.317243 38 H 1.084481 2.132808 3.385562 3.875005 3.404169 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409071 2.155656 1.084226 2.150280 41 H 3.394473 3.874154 3.393450 2.147263 1.083373 42 H 8.615455 9.730308 9.748808 8.657853 7.388537 43 H 8.523366 9.739254 9.983602 9.070025 7.753049 31 32 33 34 35 31 C 0.000000 32 H 15.027506 0.000000 33 H 13.451842 4.168915 0.000000 34 H 10.059128 5.528216 6.130910 0.000000 35 H 9.979711 7.856885 7.020181 4.186047 0.000000 36 H 8.635628 6.863092 4.858780 3.969496 5.130522 37 H 6.626137 9.746427 9.768488 4.951937 7.499868 38 H 4.586280 11.770463 11.275088 6.809376 8.467360 39 H 2.674206 14.048232 13.162648 8.982768 9.873079 40 H 2.674191 13.215169 11.196109 8.583352 8.042998 41 H 4.599869 10.737736 8.880519 6.245418 6.216156 42 H 11.057431 5.194266 2.568161 4.799962 6.248143 43 H 11.346076 4.809627 3.514681 4.755905 7.299901 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626235 2.241124 0.000000 39 H 8.338196 4.694478 2.459334 0.000000 40 H 6.546247 6.338304 4.959181 4.301982 0.000000 41 H 4.127170 4.792623 4.296595 4.958212 2.482308 42 H 2.485812 7.482475 8.849721 10.701018 8.920852 43 H 3.242000 6.968883 8.559775 10.612535 9.504584 41 42 43 41 H 0.000000 42 H 6.565751 0.000000 43 H 7.118170 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277732 0.0637776 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3954558781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000140 -0.000107 0.000070 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2127 1813. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000000022 -0.000001042 2 9 0.000000205 0.000001469 -0.000000133 3 9 0.000000413 0.000001189 0.000001032 4 8 -0.000000076 0.000000445 -0.000000971 5 1 0.000000066 0.000001382 -0.000000732 6 7 0.000000261 0.000002301 0.000000254 7 7 0.000000164 0.000001972 -0.000000521 8 7 0.000000221 0.000001495 -0.000000075 9 7 0.000000123 -0.000000614 0.000000032 10 7 -0.000000608 -0.000003731 0.000000748 11 6 0.000000330 0.000002364 -0.000000824 12 6 0.000000429 0.000002401 0.000000657 13 6 0.000000308 0.000000969 0.000000147 14 6 0.000000146 0.000001551 -0.000000282 15 6 0.000000045 0.000000235 0.000000454 16 6 0.000000160 0.000001086 -0.000000134 17 6 0.000000347 0.000001281 0.000000182 18 6 0.000000251 0.000001748 0.000001072 19 6 -0.000000105 0.000000273 0.000001323 20 6 0.000000439 0.000001686 0.000000275 21 6 -0.000000003 0.000000305 0.000000144 22 6 -0.000000030 -0.000000249 -0.000000543 23 6 -0.000000329 -0.000001055 -0.000000683 24 6 -0.000000352 -0.000001150 -0.000000663 25 6 -0.000000307 -0.000001770 -0.000000177 26 6 -0.000000519 -0.000002207 -0.000000311 27 6 -0.000000409 -0.000002718 -0.000000473 28 6 -0.000000483 -0.000002617 0.000000418 29 6 -0.000000260 -0.000002268 0.000000635 30 6 -0.000000144 -0.000001323 0.000000564 31 6 -0.000000172 -0.000003271 -0.000000048 32 1 0.000000318 0.000002804 -0.000000667 33 1 0.000000392 0.000001796 0.000000782 34 1 0.000000138 0.000001001 -0.000000548 35 1 0.000000294 0.000001100 0.000001028 36 1 0.000000071 -0.000000002 0.000000351 37 1 -0.000000269 -0.000001037 -0.000001431 38 1 -0.000000342 -0.000001897 -0.000001055 39 1 -0.000000453 -0.000002911 -0.000000721 40 1 -0.000000288 -0.000002389 0.000001036 41 1 -0.000000227 -0.000001428 0.000000788 42 1 0.000000224 0.000000865 0.000000416 43 1 -0.000000062 0.000000897 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 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 0.000000555 RMS 0.000000120 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.27D-11 DEPred=-4.42D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 4.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.68910000D-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: 0.34249 0.65751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 -0.00001 -0.00000 -0.00001 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00000 0.00000 0.00000 2.79968 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51849 -0.00000 -0.00000 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0.00001 -0.00000 0.00001 3.06663 D55 -2.48409 0.00000 0.00002 0.00000 0.00002 -2.48408 D56 0.52022 0.00000 0.00001 0.00000 0.00001 0.52023 D57 1.22961 0.00000 0.00002 -0.00000 0.00002 1.22963 D58 -2.04926 0.00000 0.00002 -0.00000 0.00002 -2.04925 D59 -0.20645 0.00000 0.00001 -0.00000 0.00001 -0.20644 D60 -2.55848 0.00000 0.00001 -0.00000 0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00001 0.00000 0.00001 -2.83370 D68 0.50812 -0.00000 0.00001 0.00000 0.00001 0.50813 D69 0.50613 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43523 0.00000 0.00001 0.00000 0.00001 -2.43522 D71 -0.27039 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 0.00000 -0.00001 -0.00000 -0.00001 2.65592 D73 2.74662 0.00000 -0.00001 -0.00000 -0.00001 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00001 -0.00002 -0.00000 -0.11294 D76 3.01541 0.00000 0.00001 -0.00002 -0.00000 3.01541 D77 1.20661 -0.00000 0.00001 -0.00001 -0.00001 1.20661 D78 -1.94822 0.00000 0.00001 -0.00001 -0.00001 -1.94822 D79 -2.73021 0.00000 0.00001 -0.00001 -0.00000 -2.73022 D80 0.39814 0.00000 0.00001 -0.00001 -0.00000 0.39814 D81 0.00818 -0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00001 0.00000 -0.00000 -3.13940 D83 -3.13237 0.00000 0.00002 -0.00000 0.00002 -3.13235 D84 0.00323 0.00000 0.00001 0.00000 0.00001 0.00325 D85 -3.05929 0.00000 0.00015 0.00000 0.00015 -3.05913 D86 0.08362 0.00000 0.00015 0.00000 0.00015 0.08377 D87 0.08855 0.00000 0.00016 0.00000 0.00016 0.08870 D88 -3.05173 0.00000 0.00016 0.00000 0.00016 -3.05157 D89 -3.13540 0.00000 0.00001 -0.00000 0.00001 -3.13539 D90 0.01189 0.00000 0.00002 -0.00000 0.00002 0.01191 D91 0.00488 -0.00000 0.00001 -0.00000 0.00001 0.00489 D92 -3.13101 -0.00000 0.00002 0.00000 0.00002 -3.13099 D93 3.13651 -0.00000 -0.00001 0.00000 -0.00001 3.13650 D94 -0.00397 0.00000 -0.00001 0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00001 0.00000 -0.00001 -0.00380 D96 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 0.00000 -0.00001 -0.00000 -0.00001 3.13348 D100 -0.00537 0.00000 -0.00001 -0.00000 -0.00001 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00001 -0.00000 -0.00001 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000511 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-6.186930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646313 5.301174 7.296626 2 9 0 -1.111852 7.921377 3.842647 3 9 0 3.888652 9.620270 3.883438 4 8 0 3.115080 5.624588 4.903705 5 1 0 3.257138 5.387645 3.965598 6 7 0 5.256364 7.457103 0.950239 7 7 0 4.349533 6.053178 2.457981 8 7 0 4.951258 7.088509 3.082115 9 7 0 2.054171 7.542697 8.479314 10 7 0 -0.390689 9.413247 15.446725 11 6 0 4.555753 6.320165 1.180950 12 6 0 5.483437 7.914730 2.169803 13 6 0 4.939467 7.173659 4.534512 14 6 0 3.539694 6.927071 5.063239 15 6 0 2.419453 8.005470 4.927330 16 6 0 1.063551 7.509364 4.595155 17 6 0 0.117138 8.360173 4.154933 18 6 0 0.345652 9.791498 4.256630 19 6 0 1.633293 10.180020 4.202756 20 6 0 2.658813 9.344519 4.365237 21 6 0 3.075357 7.577899 6.296563 22 6 0 2.296008 6.917907 7.364737 23 6 0 1.008623 5.522754 8.872125 24 6 0 1.323589 6.765073 9.351144 25 6 0 0.953259 7.318340 10.667595 26 6 0 0.296691 6.535747 11.626992 27 6 0 -0.052192 7.069666 12.857109 28 6 0 0.257876 8.404602 13.144300 29 6 0 0.916838 9.196090 12.197432 30 6 0 1.260050 8.651448 10.969044 31 6 0 -0.101411 8.963265 14.419656 32 1 0 4.187747 5.672887 0.398158 33 1 0 6.011162 8.818588 2.437662 34 1 0 0.834433 6.458562 4.722408 35 1 0 -0.485761 10.427469 4.555475 36 1 0 3.702588 8.371896 6.689580 37 1 0 0.444446 4.734127 9.347974 38 1 0 0.058067 5.498490 11.419010 39 1 0 -0.559808 6.460571 13.596386 40 1 0 1.154697 10.228766 12.426670 41 1 0 1.769869 9.255004 10.227761 42 1 0 5.325948 8.148634 4.820326 43 1 0 5.584707 6.391757 4.943960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138375 0.000000 3 F 5.944116 5.281377 0.000000 4 O 2.826295 4.926260 4.195811 0.000000 5 H 3.701078 5.052028 4.280266 0.977940 0.000000 6 N 7.612957 7.009690 3.892760 4.855214 4.167967 7 N 5.593334 5.935840 3.868913 2.772928 1.977162 8 N 5.646178 6.167122 2.860257 2.972003 2.558031 9 N 2.567007 5.627235 5.366908 4.194002 5.144415 10 N 9.353215 11.721790 12.331472 11.738808 12.701511 11 C 6.848698 6.462991 4.317309 4.051946 3.210959 12 C 6.916539 6.804139 2.896335 4.281131 3.816732 13 C 4.688319 6.136467 2.741171 2.421634 2.518678 14 C 3.349097 4.910741 2.960916 1.379206 1.911671 15 C 3.677570 3.695094 2.419884 2.480535 2.911984 16 C 3.537465 2.338462 3.597730 2.802919 3.116064 17 C 4.643929 1.341820 3.985709 4.126953 4.327975 18 C 5.576405 2.406877 3.566712 5.044955 5.287284 19 C 5.777139 3.573090 2.345618 4.841382 5.065568 20 C 5.095766 4.064032 1.349323 3.786293 4.021760 21 C 2.868060 4.865429 3.264337 2.399386 3.203694 22 C 1.743722 5.002557 4.686014 2.898316 3.849626 23 C 1.714043 5.962000 7.069031 4.493984 5.398896 24 C 2.543265 6.132858 6.680382 4.928475 5.885578 25 C 3.989074 7.155993 7.742105 6.384723 7.345216 26 C 4.700821 8.031188 9.076293 7.346844 8.293331 27 C 6.077126 9.116403 10.127319 8.681964 9.635342 28 C 6.764193 9.414372 10.021174 9.154206 10.116628 29 C 6.302413 8.691542 8.839349 8.413462 9.367195 30 C 4.985999 7.546155 7.619316 7.027899 7.980540 31 C 8.197744 10.676125 11.285573 10.585174 11.547824 32 H 7.361108 6.708648 5.274322 4.631727 3.697840 33 H 7.418466 7.315484 2.690355 4.966920 4.657317 34 H 2.936885 2.588789 4.475324 2.435105 2.754837 35 H 6.191813 2.679667 4.498744 6.012902 6.305321 36 H 3.745144 5.611312 3.076928 3.328996 4.065004 37 H 2.444188 6.548988 8.099265 5.260868 6.108051 38 H 4.422161 8.039922 9.404642 7.197946 8.111701 39 H 6.774817 9.877961 11.140639 9.474511 10.415004 40 H 7.130231 9.173153 8.990639 9.035295 9.972284 41 H 4.923372 7.131098 6.698738 6.582939 7.508869 42 H 5.270655 6.515580 2.260375 3.356441 3.554376 43 H 4.715438 6.956762 3.797974 2.586353 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613910 6.142407 0.000000 10 N 15.680045 14.229098 13.668372 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412552 12 C 1.322241 2.198673 1.340958 7.190842 14.595464 13 C 3.609401 2.432176 1.454939 4.901284 12.349199 14 C 4.488280 2.864768 2.437915 3.775625 11.377423 15 C 4.915895 3.692471 3.264304 3.600580 10.978907 16 C 5.555882 4.181587 4.192932 4.008631 11.112882 17 C 6.123499 5.110288 5.112415 4.808392 11.352155 18 C 6.363702 5.765522 5.467837 5.080078 11.220672 19 C 5.578511 5.239564 4.671421 5.041979 11.450384 20 C 4.687410 4.162822 3.462844 4.531863 11.493632 21 C 5.775340 4.322384 3.753822 2.410075 9.955272 22 C 7.085212 5.388968 5.041856 1.300434 8.874885 23 C 9.194633 7.251501 7.177756 2.308168 7.766555 24 C 9.301657 7.561669 7.250195 1.377874 6.863503 25 C 10.628404 8.974022 8.577664 2.459861 5.388406 26 C 11.808484 10.036392 9.746049 3.743068 4.831445 27 C 13.042408 11.338002 10.981137 4.881149 3.508998 28 C 13.212787 11.681963 11.180675 5.072637 2.595990 29 C 12.180103 10.794359 10.188594 4.225120 3.509229 30 C 10.852347 9.419878 8.847116 2.838788 4.832691 31 C 14.573931 13.090500 12.553248 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168232 33 H 2.153088 3.226285 2.128824 7.333978 14.511135 34 H 5.897441 4.200940 4.476120 4.096029 11.191160 35 H 7.402216 6.849378 6.548331 5.492693 10.938784 36 H 6.015904 4.868411 4.027414 2.570602 9.722495 37 H 10.054407 8.028798 8.069415 3.351693 7.732165 38 H 11.851313 9.951100 9.796698 4.099393 5.634642 39 H 13.955141 12.179148 11.887643 5.847077 3.488646 40 H 12.498570 11.270194 10.563891 4.858564 3.489129 41 H 10.072761 8.790668 8.116354 2.463715 5.650720 42 H 3.932000 3.305298 2.070177 4.945693 12.132582 43 H 4.146393 2.796494 2.086429 5.127190 12.455635 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622924 1.516484 0.000000 15 C 4.630269 4.123129 2.682665 1.560883 0.000000 16 C 5.026575 5.057870 3.890900 2.586398 1.481529 17 C 5.719047 5.739018 4.980638 3.820038 2.454193 18 C 6.263777 5.854395 5.294661 4.365485 2.817868 19 C 5.707062 4.907957 4.480966 3.867360 2.423164 20 C 4.783803 3.852626 3.153200 2.665936 1.471834 21 C 5.472015 4.789828 2.596756 1.469787 1.577284 22 C 6.610821 6.175816 3.881168 2.616053 2.671888 23 C 8.507183 8.406345 6.082098 4.783936 4.869879 24 C 8.797550 8.378407 6.036677 4.829441 4.723307 25 C 10.196604 9.648350 7.316112 6.184783 5.964269 26 C 11.282990 10.873930 8.500916 7.331647 7.179949 27 C 12.574879 12.065481 9.705313 8.582912 8.358597 28 C 12.881706 12.164951 9.877295 8.846297 8.505898 29 C 11.953054 11.092748 8.887751 7.932498 7.518631 30 C 10.587885 9.788074 7.558120 6.561158 6.185775 31 C 14.280703 13.503661 11.239628 10.244329 9.867947 32 H 1.080353 3.137420 4.463947 4.874006 5.392699 33 H 3.152722 1.080370 2.872473 4.071811 4.445221 34 H 5.138997 5.499951 4.171088 2.766606 2.224231 35 H 7.326270 6.901929 6.326202 5.358629 3.800609 36 H 5.939906 4.879427 2.758616 2.181522 2.210481 37 H 9.280012 9.329191 7.023243 5.722632 5.843323 38 H 11.212590 10.991846 8.604102 7.386365 7.348673 39 H 13.428764 13.007774 10.623939 9.478298 9.295979 40 H 12.381864 11.370843 9.270616 8.414839 7.923557 41 H 9.910560 8.973161 6.840427 5.934968 5.484329 42 H 4.145063 2.665480 1.087029 2.177596 2.911986 43 H 3.901809 3.166330 1.093321 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734915 4.063574 3.637940 2.650372 22 C 3.088585 4.138895 4.660659 4.591154 3.875187 23 C 4.716154 5.576521 6.321748 6.624451 6.135231 24 C 4.820895 5.567808 6.005804 6.185765 5.770237 25 C 6.076444 6.648254 6.898272 7.102521 6.836229 26 C 7.140219 7.693662 8.057576 8.377739 8.136456 27 C 8.348539 8.798974 9.029667 9.349492 9.199804 28 C 8.633565 8.990578 8.995658 9.219278 9.149857 29 C 7.788529 8.125274 7.983552 8.086796 8.024948 30 C 6.478382 6.915432 6.869668 6.946834 6.785806 31 C 9.999590 10.284748 10.206514 10.434307 10.433386 32 H 5.545090 6.156680 6.827331 6.427632 5.617494 33 H 5.554070 6.156190 6.029361 4.912717 3.902613 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390902 4.382183 3.706155 2.727275 37 H 5.538458 6.342161 7.176945 7.585801 7.140504 38 H 7.184678 7.807658 8.355375 8.744849 8.444616 39 H 9.206379 9.654417 9.957207 10.338485 10.192683 40 H 8.290723 8.543407 8.221637 8.237973 8.248089 41 H 5.939057 6.357003 6.162031 6.097130 5.930213 42 H 4.315947 5.255397 5.274476 4.259533 2.958185 43 H 4.670285 5.864429 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100864 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297433 7.325433 9.051932 9.463204 10.891774 33 H 5.004935 6.456859 8.791486 8.601541 9.775731 34 H 2.958483 3.054358 4.257491 4.664593 6.008210 35 H 4.881905 5.286513 6.702453 6.299630 7.006815 36 H 1.085501 2.132695 4.487601 3.914772 4.949080 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733062 4.043134 2.677196 2.147317 42 H 2.751395 4.143580 6.477007 6.201728 7.348493 43 H 3.087605 4.117346 6.093127 6.141642 7.420840 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915181 13.234558 13.615075 12.741062 11.366040 33 H 11.059400 12.181456 12.161570 11.015796 9.766550 34 H 6.925923 8.205664 8.663011 7.960957 6.634031 35 H 8.109505 8.965487 8.855106 7.866580 6.880115 36 H 6.272927 7.337069 7.316455 6.227048 4.935378 37 H 2.908881 4.244457 5.283870 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615424 9.730285 9.748816 8.657893 7.388578 43 H 8.523307 9.739205 9.983599 9.070068 7.753096 31 32 33 34 35 31 C 0.000000 32 H 15.027504 0.000000 33 H 13.451865 4.168915 0.000000 34 H 10.059124 5.528212 6.130931 0.000000 35 H 9.979664 7.856909 7.020231 4.186049 0.000000 36 H 8.635636 6.863091 4.858792 3.969500 5.130502 37 H 6.626125 9.746423 9.768498 4.951931 7.499831 38 H 4.586281 11.770464 11.275061 6.809476 8.467508 39 H 2.674206 14.048236 13.162637 8.982839 9.873187 40 H 2.674191 13.215162 11.196166 8.583278 8.042779 41 H 4.599868 10.737727 8.880578 6.245322 6.215897 42 H 11.057441 5.194265 2.568160 4.799963 6.248136 43 H 11.346075 4.809635 3.514670 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626198 2.241145 0.000000 39 H 8.338174 4.694479 2.459336 0.000000 40 H 6.546290 6.338287 4.959182 4.301983 0.000000 41 H 4.127227 4.792608 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849659 10.700977 8.920917 43 H 3.241992 6.968885 8.559670 10.612458 9.504661 41 42 43 41 H 0.000000 42 H 6.565829 0.000000 43 H 7.118267 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277738 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3956518922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000110 0.000079 -0.000052 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3312 325. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000185 -0.000001065 2 9 0.000000268 0.000001476 -0.000000052 3 9 0.000000243 0.000001252 0.000000991 4 8 0.000000096 0.000000723 -0.000000788 5 1 0.000000095 0.000001288 -0.000000894 6 7 0.000000368 0.000002527 0.000000199 7 7 0.000000228 0.000001894 -0.000000545 8 7 0.000000211 0.000001580 -0.000000021 9 7 -0.000000171 -0.000000628 0.000000048 10 7 -0.000000529 -0.000003681 0.000000674 11 6 0.000000336 0.000002502 -0.000000455 12 6 0.000000361 0.000002033 0.000000317 13 6 0.000000203 0.000000952 0.000000014 14 6 0.000000025 0.000000936 -0.000000178 15 6 0.000000203 0.000000856 0.000000115 16 6 0.000000168 0.000001020 -0.000000100 17 6 0.000000056 0.000001339 0.000000184 18 6 0.000000343 0.000001307 0.000000860 19 6 0.000000234 0.000001058 0.000001152 20 6 0.000000175 0.000001236 0.000000794 21 6 0.000000158 0.000000208 0.000000093 22 6 -0.000000074 -0.000000242 -0.000000329 23 6 -0.000000175 -0.000000840 -0.000000953 24 6 -0.000000168 -0.000001075 -0.000000459 25 6 -0.000000241 -0.000001648 -0.000000230 26 6 -0.000000347 -0.000002054 -0.000000538 27 6 -0.000000407 -0.000002640 -0.000000411 28 6 -0.000000390 -0.000002645 0.000000274 29 6 -0.000000286 -0.000002304 0.000000585 30 6 -0.000000231 -0.000001706 0.000000440 31 6 -0.000000415 -0.000003285 0.000000388 32 1 0.000000348 0.000002815 -0.000000697 33 1 0.000000342 0.000001850 0.000000802 34 1 0.000000101 0.000000974 -0.000000580 35 1 0.000000231 0.000001095 0.000001078 36 1 0.000000028 0.000000059 0.000000441 37 1 -0.000000235 -0.000001004 -0.000001390 38 1 -0.000000366 -0.000001911 -0.000001057 39 1 -0.000000483 -0.000002869 -0.000000678 40 1 -0.000000281 -0.000002411 0.000001104 41 1 -0.000000172 -0.000001465 0.000000725 42 1 0.000000164 0.000000833 0.000000444 43 1 0.000000063 0.000000779 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000030 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= -4.91D-11 DEPred=-6.19D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.62339262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90857 0.09143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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0.00001 0.00001 3.06664 D55 -2.48408 0.00000 -0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 -0.00000 0.00001 0.00000 0.52024 D57 1.22963 0.00000 -0.00000 0.00002 0.00001 1.22964 D58 -2.04925 0.00000 -0.00000 0.00001 0.00001 -2.04924 D59 -0.20644 0.00000 -0.00000 0.00001 0.00000 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 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0.01190 D91 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.652222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646360 5.301155 7.296639 2 9 0 -1.111857 7.921387 3.842708 3 9 0 3.888651 9.620264 3.883425 4 8 0 3.115090 5.624583 4.903702 5 1 0 3.257133 5.387645 3.965592 6 7 0 5.256347 7.457108 0.950223 7 7 0 4.349509 6.053188 2.457966 8 7 0 4.951252 7.088508 3.082100 9 7 0 2.054183 7.542692 8.479312 10 7 0 -0.390745 9.413269 15.446692 11 6 0 4.555722 6.320178 1.180935 12 6 0 5.483436 7.914726 2.169787 13 6 0 4.939474 7.173654 4.534497 14 6 0 3.539705 6.927066 5.063236 15 6 0 2.419465 8.005465 4.927339 16 6 0 1.063557 7.509364 4.595180 17 6 0 0.117139 8.360178 4.154978 18 6 0 0.345659 9.791502 4.256681 19 6 0 1.633300 10.180020 4.202789 20 6 0 2.658821 9.344516 4.365247 21 6 0 3.075380 7.577891 6.296566 22 6 0 2.296034 6.917897 7.364742 23 6 0 1.008661 5.522738 8.872134 24 6 0 1.323608 6.765065 9.351146 25 6 0 0.953262 7.318339 10.667589 26 6 0 0.296681 6.535750 11.626982 27 6 0 -0.052216 7.069675 12.857092 28 6 0 0.257850 8.404612 13.144281 29 6 0 0.916824 9.196095 12.197417 30 6 0 1.260050 8.651447 10.969036 31 6 0 -0.101454 8.963281 14.419630 32 1 0 4.187700 5.672908 0.398143 33 1 0 6.011175 8.818576 2.437646 34 1 0 0.834439 6.458561 4.722430 35 1 0 -0.485748 10.427474 4.555545 36 1 0 3.702614 8.371886 6.689581 37 1 0 0.444493 4.734107 9.347987 38 1 0 0.058057 5.498494 11.419001 39 1 0 -0.559842 6.460584 13.596365 40 1 0 1.154681 10.228772 12.426653 41 1 0 1.769879 9.254999 10.227756 42 1 0 5.325958 8.148628 4.820310 43 1 0 5.584716 6.391750 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701073 5.052031 4.280260 0.977940 0.000000 6 N 7.612958 7.009710 3.892751 4.855216 4.167971 7 N 5.593328 5.935839 3.868896 2.772926 1.977161 8 N 5.646174 6.167131 2.860250 2.972004 2.558033 9 N 2.567007 5.627195 5.366913 4.194002 5.144413 10 N 9.353216 11.721696 12.331473 11.738810 12.701508 11 C 6.848695 6.462999 4.317291 4.051946 3.210960 12 C 6.916539 6.804160 2.896335 4.281134 3.816737 13 C 4.688313 6.136472 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677576 3.695095 2.419884 2.480535 2.911980 16 C 3.537475 2.338462 3.597728 2.802922 3.116062 17 C 4.643939 1.341820 3.985707 4.126957 4.327976 18 C 5.576413 2.406877 3.566712 5.044958 5.287284 19 C 5.777145 3.573089 2.345619 4.841383 5.065565 20 C 5.095773 4.064032 1.349322 3.786294 4.021757 21 C 2.868060 4.865425 3.264345 2.399387 3.203693 22 C 1.743722 5.002543 4.686020 2.898315 3.849623 23 C 1.714043 5.961983 7.069037 4.493981 5.398892 24 C 2.543265 6.132818 6.680387 4.928474 5.885575 25 C 3.989075 7.155934 7.742109 6.384724 7.345213 26 C 4.700822 8.031120 9.076295 7.346845 8.293329 27 C 6.077126 9.116325 10.127321 8.681965 9.635340 28 C 6.764194 9.414290 10.021176 9.154207 10.116625 29 C 6.302413 8.691467 8.839352 8.413462 9.367192 30 C 4.986000 7.546091 7.619320 7.027898 7.980537 31 C 8.197745 10.676035 11.285573 10.585175 11.547821 32 H 7.361104 6.708651 5.274300 4.631727 3.697840 33 H 7.418468 7.315513 2.690370 4.966924 4.657322 34 H 2.936896 2.588791 4.475322 2.435108 2.754834 35 H 6.191819 2.679667 4.498744 6.012903 6.305321 36 H 3.745142 5.611307 3.076941 3.328997 4.065004 37 H 2.444188 6.548975 8.099271 5.260865 6.108046 38 H 4.422162 8.039859 9.404645 7.197949 8.111700 39 H 6.774817 9.877879 11.140640 9.474514 10.415003 40 H 7.130232 9.173077 8.990641 9.035295 9.972280 41 H 4.923372 7.131043 6.698743 6.582938 7.508865 42 H 5.270649 6.515582 2.260380 3.356441 3.554378 43 H 4.715427 6.956766 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142410 0.000000 10 N 15.680045 14.229095 13.668379 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190848 14.595473 13 C 3.609401 2.432177 1.454939 4.901292 12.349215 14 C 4.488282 2.864764 2.437915 3.775626 11.377425 15 C 4.915897 3.692459 3.264302 3.600570 10.978888 16 C 5.555890 4.181579 4.192935 4.008608 11.112838 17 C 6.123515 5.110284 5.112422 4.808357 11.352082 18 C 6.363719 5.765516 5.467843 5.080041 11.220592 19 C 5.578521 5.239555 4.671423 5.041954 11.450329 20 C 4.687413 4.162810 3.462843 4.531853 11.493607 21 C 5.775342 4.322380 3.753822 2.410076 9.955273 22 C 7.085213 5.388963 5.041856 1.300434 8.874885 23 C 9.194634 7.251496 7.177755 2.308168 7.766555 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974018 8.577668 2.459861 5.388406 26 C 11.808486 10.036390 9.746054 3.743069 4.831445 27 C 13.042410 11.338000 10.981144 4.881149 3.508998 28 C 13.212788 11.681959 11.180681 5.072637 2.595990 29 C 12.180103 10.794355 10.188599 4.225119 3.509229 30 C 10.852347 9.419873 8.847119 2.838787 4.832691 31 C 14.573932 13.090496 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333989 14.511152 34 H 5.897449 4.200933 4.476122 4.096008 11.191120 35 H 7.402234 6.849373 6.548336 5.492647 10.938681 36 H 6.015906 4.868408 4.027415 2.570608 9.722503 37 H 10.054407 8.028792 8.069413 3.351693 7.732166 38 H 11.851316 9.951100 9.796705 4.099395 5.634642 39 H 13.955143 12.179147 11.887650 5.847077 3.488646 40 H 12.498569 11.270188 10.563896 4.858563 3.489129 41 H 10.072760 8.790661 8.116356 2.463713 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132601 43 H 4.146392 2.796501 2.086430 5.127202 12.455664 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123135 2.682663 1.560882 0.000000 16 C 5.026573 5.057882 3.890902 2.586398 1.481530 17 C 5.719051 5.739037 4.980641 3.820039 2.454194 18 C 6.263779 5.854414 5.294663 4.365485 2.817868 19 C 5.707059 4.907973 4.480966 3.867358 2.423163 20 C 4.783795 3.852635 3.153200 2.665935 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175820 3.881169 2.616053 2.671885 23 C 8.507179 8.406347 6.082098 4.783935 4.869878 24 C 8.797547 8.378413 6.036682 4.829441 4.723299 25 C 10.196599 9.648356 7.316121 6.184784 5.964257 26 C 11.282986 10.873938 8.500928 7.331650 7.179936 27 C 12.574875 12.065489 9.705327 8.582915 8.358582 28 C 12.881700 12.164959 9.877309 8.846299 8.505882 29 C 11.953048 11.092755 8.887763 7.932499 7.518615 30 C 10.587879 9.788081 7.558130 6.561158 6.185761 31 C 14.280697 13.503670 11.239642 10.244331 9.867929 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071817 4.445234 34 H 5.138996 5.499961 4.171090 2.766607 2.224232 35 H 7.326273 6.901949 6.326201 5.358627 3.800608 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280008 9.329192 7.023241 5.722630 5.843323 38 H 11.212589 10.991855 8.604114 7.386369 7.348662 39 H 13.428761 13.007783 10.623954 9.478301 9.295963 40 H 12.381856 11.370850 9.270627 8.414839 7.923540 41 H 9.910554 8.973166 6.840434 5.934967 5.484316 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637935 2.650373 22 C 3.088577 4.138882 4.660645 4.591145 3.875186 23 C 4.716147 5.576508 6.321734 6.624443 6.135230 24 C 4.820873 5.567774 6.005770 6.185742 5.770229 25 C 6.076414 6.648205 6.898221 7.102487 6.836215 26 C 7.140187 7.693608 8.057521 8.377702 8.136440 27 C 8.348501 8.798913 9.029602 9.349448 9.199785 28 C 8.633525 8.990514 8.995588 9.219231 9.149836 29 C 7.788492 8.125213 7.983485 8.086751 8.024928 30 C 6.478350 6.915380 6.869611 6.946795 6.785789 31 C 9.999547 10.284678 10.206438 10.434255 10.433363 32 H 5.545084 6.156679 6.827329 6.427624 5.617481 33 H 5.554089 6.156217 6.029390 4.912743 3.902632 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382175 3.706149 2.727277 37 H 5.538454 6.342152 7.176936 7.585795 7.140505 38 H 7.184648 7.807609 8.355325 8.744816 8.444602 39 H 9.206341 9.654354 9.957140 10.338441 10.192664 40 H 8.290685 8.543345 8.221567 8.237925 8.248067 41 H 5.939028 6.356956 6.161978 6.097094 5.930198 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285647 5.975217 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207701 4.267532 2.792417 29 C 6.488297 5.517894 4.955754 3.765188 2.422328 30 C 5.126395 4.131513 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297428 7.325428 9.051926 9.463196 10.891765 33 H 5.004943 6.456867 8.791492 8.601550 9.775743 34 H 2.958483 3.054351 4.257484 4.664573 6.008182 35 H 4.881896 5.286495 6.702435 6.299587 7.006751 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482872 1.080120 2.213062 2.945920 38 H 6.298212 4.843580 2.718596 2.735297 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949405 6.155285 5.899380 4.635143 3.406685 41 H 4.468925 3.733060 4.043135 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201735 7.348504 43 H 3.087604 4.117348 6.093127 6.141652 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615063 12.741050 11.366029 33 H 11.059413 12.181470 12.161585 11.015810 9.766562 34 H 6.925892 8.205629 8.662975 7.960924 6.634002 35 H 8.109435 8.965403 8.855015 7.866493 6.880041 36 H 6.272934 7.337077 7.316462 6.227054 4.935383 37 H 2.908880 4.244457 5.283871 5.315232 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615438 9.730301 9.748832 8.657907 7.388590 43 H 8.523328 9.739230 9.983623 9.070090 7.753114 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451881 4.168915 0.000000 34 H 10.059086 5.528207 6.130946 0.000000 35 H 9.979565 7.856908 7.020260 4.186049 0.000000 36 H 8.635643 6.863088 4.858800 3.969499 5.130490 37 H 6.626125 9.746417 9.768502 4.951927 7.499818 38 H 4.586281 11.770458 11.275074 6.809447 8.467444 39 H 2.674206 14.048226 13.162652 8.982803 9.873102 40 H 2.674191 13.215149 11.196180 8.583246 8.042689 41 H 4.599868 10.737716 8.880590 6.245297 6.215830 42 H 11.057459 5.194264 2.568159 4.799964 6.248133 43 H 11.346102 4.809640 3.514662 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626205 2.241142 0.000000 39 H 8.338182 4.694479 2.459336 0.000000 40 H 6.546296 6.338288 4.959182 4.301983 0.000000 41 H 4.127232 4.792610 4.296596 4.958213 2.482307 42 H 2.485812 7.482480 8.849673 10.700994 8.920931 43 H 3.241992 6.968882 8.559691 10.612485 9.504682 41 42 43 41 H 0.000000 42 H 6.565838 0.000000 43 H 7.118280 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967283576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000037 -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2705 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3226 239. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000104 -0.000000053 -0.000000999 2 9 0.000000075 0.000001410 -0.000000096 3 9 0.000000263 0.000001347 0.000001050 4 8 0.000000072 0.000000936 -0.000000863 5 1 0.000000135 0.000001259 -0.000000894 6 7 0.000000420 0.000002579 0.000000053 7 7 0.000000294 0.000001938 -0.000000482 8 7 0.000000281 0.000001609 -0.000000119 9 7 0.000000036 -0.000000742 -0.000000200 10 7 -0.000000463 -0.000003723 0.000000615 11 6 0.000000324 0.000002413 -0.000000365 12 6 0.000000228 0.000001951 0.000000486 13 6 0.000000112 0.000000990 -0.000000067 14 6 0.000000152 0.000000707 -0.000000201 15 6 -0.000000117 0.000000862 0.000000252 16 6 0.000000163 0.000001125 -0.000000111 17 6 0.000000547 0.000001182 0.000000261 18 6 0.000000001 0.000001105 0.000000838 19 6 0.000000322 0.000001493 0.000001044 20 6 0.000000353 0.000000834 0.000000856 21 6 -0.000000074 0.000000275 0.000000126 22 6 -0.000000032 -0.000000196 -0.000000274 23 6 -0.000000229 -0.000000887 -0.000001044 24 6 -0.000000197 -0.000001051 -0.000000382 25 6 -0.000000270 -0.000001584 -0.000000150 26 6 -0.000000359 -0.000002033 -0.000000561 27 6 -0.000000363 -0.000002388 -0.000000305 28 6 -0.000000385 -0.000002755 0.000000218 29 6 -0.000000368 -0.000002347 0.000000764 30 6 -0.000000239 -0.000001776 0.000000390 31 6 -0.000000458 -0.000003264 0.000000419 32 1 0.000000396 0.000002808 -0.000000739 33 1 0.000000317 0.000001869 0.000000781 34 1 0.000000121 0.000001106 -0.000000598 35 1 0.000000255 0.000001157 0.000001073 36 1 0.000000038 0.000000043 0.000000435 37 1 -0.000000270 -0.000001058 -0.000001358 38 1 -0.000000349 -0.000001960 -0.000001081 39 1 -0.000000447 -0.000002879 -0.000000695 40 1 -0.000000280 -0.000002423 0.000001084 41 1 -0.000000160 -0.000001443 0.000000674 42 1 0.000000139 0.000000816 0.000000464 43 1 0.000000120 0.000000746 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000056 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= -1.68D-11 DEPred=-7.65D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.15349017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19301 0.80699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 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D55 -2.48407 -0.00000 -0.00001 0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 -0.00001 0.00001 -0.00001 1.22964 D58 -2.04924 -0.00000 -0.00001 0.00000 -0.00000 -2.04924 D59 -0.20644 -0.00000 -0.00000 0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 D73 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0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.076162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646339 5.301163 7.296633 2 9 0 -1.111854 7.921390 3.842684 3 9 0 3.888656 9.620265 3.883432 4 8 0 3.115083 5.624584 4.903703 5 1 0 3.257131 5.387645 3.965593 6 7 0 5.256354 7.457105 0.950230 7 7 0 4.349514 6.053184 2.457971 8 7 0 4.951254 7.088506 3.082106 9 7 0 2.054178 7.542694 8.479313 10 7 0 -0.390726 9.413260 15.446704 11 6 0 4.555730 6.320174 1.180940 12 6 0 5.483439 7.914725 2.169794 13 6 0 4.939472 7.173652 4.534503 14 6 0 3.539701 6.927067 5.063237 15 6 0 2.419461 8.005467 4.927336 16 6 0 1.063555 7.509367 4.595170 17 6 0 0.117141 8.360180 4.154960 18 6 0 0.345661 9.791505 4.256662 19 6 0 1.633303 10.180022 4.202777 20 6 0 2.658822 9.344518 4.365244 21 6 0 3.075372 7.577893 6.296565 22 6 0 2.296023 6.917901 7.364740 23 6 0 1.008644 5.522745 8.872130 24 6 0 1.323600 6.765068 9.351145 25 6 0 0.953261 7.318339 10.667591 26 6 0 0.296697 6.535744 11.626991 27 6 0 -0.052195 7.069667 12.857104 28 6 0 0.257859 8.404608 13.144288 29 6 0 0.916816 9.196097 12.197418 30 6 0 1.260038 8.651451 10.969034 31 6 0 -0.101439 8.963274 14.419640 32 1 0 4.187713 5.672903 0.398148 33 1 0 6.011175 8.818576 2.437654 34 1 0 0.834435 6.458565 4.722421 35 1 0 -0.485748 10.427477 4.555518 36 1 0 3.702605 8.371888 6.689581 37 1 0 0.444471 4.734117 9.347981 38 1 0 0.058084 5.498485 11.419014 39 1 0 -0.559808 6.460571 13.596382 40 1 0 1.154664 10.228777 12.426651 41 1 0 1.769853 9.255008 10.227750 42 1 0 5.325956 8.148626 4.820317 43 1 0 5.584711 6.391748 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701075 5.052028 4.280262 0.977940 0.000000 6 N 7.612958 7.009701 3.892754 4.855216 4.167970 7 N 5.593330 5.935837 3.868901 2.772926 1.977162 8 N 5.646176 6.167127 2.860252 2.972004 2.558033 9 N 2.567007 5.627211 5.366911 4.194002 5.144414 10 N 9.353215 11.721732 12.331473 11.738809 12.701509 11 C 6.848696 6.462993 4.317297 4.051946 3.210960 12 C 6.916539 6.804152 2.896335 4.281134 3.816736 13 C 4.688315 6.136470 2.741172 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379207 1.911671 15 C 3.677574 3.695095 2.419884 2.480535 2.911981 16 C 3.537471 2.338462 3.597729 2.802921 3.116062 17 C 4.643936 1.341820 3.985708 4.126955 4.327974 18 C 5.576411 2.406877 3.566712 5.044957 5.287282 19 C 5.777143 3.573090 2.345619 4.841383 5.065565 20 C 5.095771 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002549 4.686017 2.898315 3.849624 23 C 1.714043 5.961991 7.069034 4.493982 5.398893 24 C 2.543265 6.132834 6.680385 4.928474 5.885576 25 C 3.989074 7.155958 7.742107 6.384723 7.345214 26 C 4.700821 8.031156 9.076295 7.346844 8.293329 27 C 6.077126 9.116363 10.127321 8.681964 9.635340 28 C 6.764193 9.414321 10.021175 9.154207 10.116626 29 C 6.302412 8.691488 8.839350 8.413463 9.367193 30 C 4.985999 7.546107 7.619317 7.027899 7.980538 31 C 8.197744 10.676069 11.285573 10.585175 11.547822 32 H 7.361105 6.708646 5.274307 4.631727 3.697840 33 H 7.418468 7.315503 2.690366 4.966923 4.657321 34 H 2.936892 2.588790 4.475323 2.435106 2.754834 35 H 6.191818 2.679667 4.498744 6.012903 6.305320 36 H 3.745142 5.611309 3.076936 3.328997 4.065004 37 H 2.444188 6.548981 8.099268 5.260866 6.108048 38 H 4.422161 8.039900 9.404645 7.197946 8.111699 39 H 6.774817 9.877923 11.140641 9.474512 10.415002 40 H 7.130231 9.173093 8.990638 9.035296 9.972282 41 H 4.923372 7.131047 6.698739 6.582939 7.508867 42 H 5.270651 6.515581 2.260378 3.356441 3.554378 43 H 4.715430 6.956764 3.797975 2.586353 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613907 6.142408 0.000000 10 N 15.680045 14.229096 13.668377 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190845 14.595470 13 C 3.609401 2.432176 1.454939 4.901289 12.349210 14 C 4.488281 2.864765 2.437915 3.775625 11.377425 15 C 4.915896 3.692462 3.264302 3.600574 10.978895 16 C 5.555887 4.181580 4.192933 4.008617 11.112855 17 C 6.123508 5.110282 5.112419 4.808370 11.352109 18 C 6.363711 5.765516 5.467840 5.080056 11.220623 19 C 5.578515 5.239555 4.671421 5.041964 11.450350 20 C 4.687411 4.162812 3.462843 4.531857 11.493617 21 C 5.775341 4.322381 3.753822 2.410076 9.955273 22 C 7.085213 5.388965 5.041856 1.300434 8.874885 23 C 9.194634 7.251498 7.177755 2.308168 7.766554 24 C 9.301658 7.561665 7.250196 1.377874 6.863503 25 C 10.628404 8.974019 8.577667 2.459861 5.388406 26 C 11.808485 10.036389 9.746051 3.743068 4.831445 27 C 13.042409 11.338000 10.981140 4.881149 3.508998 28 C 13.212788 11.681960 11.180679 5.072637 2.595990 29 C 12.180103 10.794357 10.188599 4.225120 3.509229 30 C 10.852348 9.419875 8.847119 2.838788 4.832691 31 C 14.573932 13.090497 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168223 33 H 2.153088 3.226285 2.128824 7.333985 14.511147 34 H 5.897446 4.200934 4.476121 4.096016 11.191135 35 H 7.402225 6.849372 6.548333 5.492665 10.938721 36 H 6.015905 4.868408 4.027415 2.570606 9.722501 37 H 10.054407 8.028794 8.069414 3.351693 7.732164 38 H 11.851314 9.951098 9.796699 4.099393 5.634642 39 H 13.955141 12.179146 11.887645 5.847077 3.488646 40 H 12.498570 11.270191 10.563897 4.858564 3.489129 41 H 10.072761 8.790664 8.116358 2.463715 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132595 43 H 4.146393 2.796499 2.086430 5.127198 12.455654 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630264 4.123133 2.682664 1.560882 0.000000 16 C 5.026572 5.057878 3.890901 2.586398 1.481530 17 C 5.719047 5.739030 4.980640 3.820039 2.454193 18 C 6.263775 5.854407 5.294662 4.365485 2.817868 19 C 5.707057 4.907967 4.480966 3.867359 2.423163 20 C 4.783796 3.852631 3.153200 2.665935 1.471834 21 C 5.472014 4.789830 2.596756 1.469787 1.577284 22 C 6.610819 6.175819 3.881168 2.616053 2.671886 23 C 8.507180 8.406346 6.082098 4.783935 4.869878 24 C 8.797548 8.378411 6.036680 4.829441 4.723303 25 C 10.196601 9.648354 7.316118 6.184784 5.964262 26 C 11.282987 10.873934 8.500921 7.331648 7.179943 27 C 12.574876 12.065486 9.705319 8.582913 8.358590 28 C 12.881702 12.164957 9.877304 8.846298 8.505888 29 C 11.953050 11.092754 8.887761 7.932500 7.518619 30 C 10.587881 9.788080 7.558129 6.561159 6.185764 31 C 14.280699 13.503667 11.239637 10.244330 9.867936 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071815 4.445230 34 H 5.138996 5.499958 4.171089 2.766606 2.224231 35 H 7.326269 6.901941 6.326202 5.358628 3.800608 36 H 5.939905 4.879430 2.758617 2.181522 2.210482 37 H 9.280010 9.329192 7.023242 5.722631 5.843323 38 H 11.212589 10.991849 8.604105 7.386366 7.348669 39 H 13.428761 13.007778 10.623945 9.478299 9.295972 40 H 12.381859 11.370850 9.270628 8.414841 7.923543 41 H 9.910556 8.973166 6.840437 5.934969 5.484316 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166328 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088580 4.138887 4.660651 4.591149 3.875186 23 C 4.716150 5.576514 6.321741 6.624447 6.135231 24 C 4.820882 5.567788 6.005784 6.185752 5.770232 25 C 6.076426 6.648225 6.898242 7.102501 6.836221 26 C 7.140204 7.693637 8.057551 8.377722 8.136449 27 C 8.348520 8.798943 9.029634 9.349470 9.199795 28 C 8.633540 8.990539 8.995615 9.219250 9.149845 29 C 7.788502 8.125230 7.983504 8.086764 8.024933 30 C 6.478357 6.915393 6.869626 6.946805 6.785793 31 C 9.999563 10.284704 10.206468 10.434275 10.433372 32 H 5.545084 6.156676 6.827326 6.427623 5.617483 33 H 5.554083 6.156208 6.029380 4.912734 3.902626 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382178 3.706152 2.727276 37 H 5.538455 6.342156 7.176940 7.585798 7.140505 38 H 7.184669 7.807641 8.355358 8.744838 8.444612 39 H 9.206362 9.654388 9.957177 10.338465 10.192675 40 H 8.290692 8.543358 8.221582 8.237935 8.248071 41 H 5.939029 6.356960 6.161984 6.097097 5.930198 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705478 4.230375 32 H 6.297429 7.325429 9.051928 9.463199 10.891768 33 H 5.004940 6.456864 8.791490 8.601547 9.775739 34 H 2.958483 3.054354 4.257487 4.664581 6.008193 35 H 4.881900 5.286503 6.702444 6.299605 7.006777 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949407 6.155286 5.899379 4.635143 3.406685 41 H 4.468927 3.733062 4.043134 2.677196 2.147317 42 H 2.751395 4.143581 6.477007 6.201733 7.348500 43 H 3.087605 4.117347 6.093126 6.141648 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615067 12.741053 11.366032 33 H 11.059407 12.181464 12.161580 11.015807 9.766560 34 H 6.925908 8.205645 8.662988 7.960932 6.634008 35 H 8.109472 8.965444 8.855051 7.866519 6.880061 36 H 6.272930 7.337073 7.316460 6.227054 4.935384 37 H 2.908881 4.244457 5.283869 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615430 9.730293 9.748827 8.657905 7.388589 43 H 8.523316 9.739217 9.983615 9.070086 7.753112 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451876 4.168915 0.000000 34 H 10.059099 5.528207 6.130942 0.000000 35 H 9.979604 7.856904 7.020250 4.186049 0.000000 36 H 8.635641 6.863088 4.858797 3.969499 5.130495 37 H 6.626124 9.746419 9.768501 4.951928 7.499824 38 H 4.586281 11.770461 11.275066 6.809466 8.467485 39 H 2.674206 14.048230 13.162644 8.982822 9.873148 40 H 2.674191 13.215152 11.196179 8.583251 8.042709 41 H 4.599868 10.737718 8.880590 6.245298 6.215838 42 H 11.057453 5.194265 2.568160 4.799964 6.248135 43 H 11.346093 4.809639 3.514664 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626199 2.241145 0.000000 39 H 8.338177 4.694479 2.459336 0.000000 40 H 6.546297 6.338286 4.959182 4.301983 0.000000 41 H 4.127235 4.792608 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849662 10.700984 8.920931 43 H 3.241993 6.968883 8.559675 10.612469 9.504682 41 42 43 41 H 0.000000 42 H 6.565841 0.000000 43 H 7.118285 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963651531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3183 1147. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000227 -0.000001008 2 9 0.000000260 0.000001471 -0.000000020 3 9 0.000000313 0.000001295 0.000000966 4 8 0.000000069 0.000000878 -0.000000818 5 1 0.000000121 0.000001280 -0.000000911 6 7 0.000000396 0.000002555 0.000000101 7 7 0.000000217 0.000001935 -0.000000522 8 7 0.000000269 0.000001571 -0.000000049 9 7 -0.000000184 -0.000000675 0.000000008 10 7 -0.000000524 -0.000003692 0.000000599 11 6 0.000000322 0.000002485 -0.000000369 12 6 0.000000310 0.000001946 0.000000368 13 6 0.000000137 0.000000966 -0.000000036 14 6 0.000000150 0.000000710 -0.000000253 15 6 0.000000193 0.000000825 0.000000271 16 6 0.000000081 0.000001064 -0.000000172 17 6 0.000000164 0.000001281 0.000000174 18 6 0.000000288 0.000001257 0.000000876 19 6 0.000000205 0.000001173 0.000001133 20 6 0.000000156 0.000001192 0.000000783 21 6 0.000000014 0.000000286 0.000000036 22 6 -0.000000051 -0.000000225 -0.000000235 23 6 -0.000000152 -0.000000794 -0.000000983 24 6 -0.000000176 -0.000001050 -0.000000457 25 6 -0.000000245 -0.000001615 -0.000000189 26 6 -0.000000341 -0.000002001 -0.000000645 27 6 -0.000000452 -0.000002559 -0.000000386 28 6 -0.000000385 -0.000002729 0.000000191 29 6 -0.000000259 -0.000002282 0.000000633 30 6 -0.000000199 -0.000001847 0.000000393 31 6 -0.000000459 -0.000003226 0.000000583 32 1 0.000000360 0.000002829 -0.000000722 33 1 0.000000346 0.000001861 0.000000797 34 1 0.000000109 0.000000970 -0.000000590 35 1 0.000000252 0.000001110 0.000001114 36 1 0.000000056 0.000000074 0.000000465 37 1 -0.000000230 -0.000001029 -0.000001383 38 1 -0.000000380 -0.000001923 -0.000001070 39 1 -0.000000508 -0.000002861 -0.000000683 40 1 -0.000000260 -0.000002412 0.000001119 41 1 -0.000000132 -0.000001466 0.000000724 42 1 0.000000150 0.000000840 0.000000466 43 1 0.000000102 0.000000756 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000053 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 3.68D-11 DEPred=-1.08D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.60861772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17816 0.82184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 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-2.48407 0.00000 0.00000 -0.00001 -0.00001 -2.48408 D56 0.52023 0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22964 0.00000 0.00000 -0.00002 -0.00002 1.22962 D58 -2.04924 0.00000 0.00000 -0.00002 -0.00001 -2.04925 D59 -0.20644 -0.00000 0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65593 D73 2.74661 0.00000 -0.00000 0.00001 0.00001 2.74662 D74 -0.25212 -0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11293 0.00000 0.00001 -0.00003 -0.00002 -0.11295 D76 3.01543 0.00000 0.00001 -0.00003 -0.00002 3.01541 D77 1.20662 -0.00000 0.00001 -0.00002 -0.00002 1.20661 D78 -1.94821 0.00000 0.00001 -0.00002 -0.00002 -1.94822 D79 -2.73020 -0.00000 0.00001 -0.00002 -0.00001 -2.73022 D80 0.39815 0.00000 0.00001 -0.00002 -0.00001 0.39814 D81 0.00819 -0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 0.00000 -0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D85 -3.05913 -0.00000 -0.00002 -0.00000 -0.00002 -3.05915 D86 0.08377 -0.00000 -0.00002 -0.00000 -0.00002 0.08376 D87 0.08871 -0.00000 -0.00002 -0.00000 -0.00002 0.08869 D88 -3.05157 -0.00000 -0.00002 -0.00001 -0.00002 -3.05159 D89 -3.13539 0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000028 0.000004 NO Predicted change in Energy=-5.001003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646311 5.301175 7.296627 2 9 0 -1.111850 7.921362 3.842630 3 9 0 3.888650 9.620273 3.883447 4 8 0 3.115082 5.624589 4.903707 5 1 0 3.257142 5.387645 3.965601 6 7 0 5.256362 7.457110 0.950242 7 7 0 4.349538 6.053180 2.457984 8 7 0 4.951258 7.088513 3.082118 9 7 0 2.054168 7.542698 8.479314 10 7 0 -0.390676 9.413245 15.446732 11 6 0 4.555756 6.320168 1.180953 12 6 0 5.483434 7.914737 2.169806 13 6 0 4.939467 7.173662 4.534515 14 6 0 3.539694 6.927073 5.063241 15 6 0 2.419449 8.005469 4.927329 16 6 0 1.063551 7.509359 4.595150 17 6 0 0.117138 8.360163 4.154919 18 6 0 0.345647 9.791489 4.256612 19 6 0 1.633287 10.180017 4.202744 20 6 0 2.658808 9.344518 4.365235 21 6 0 3.075353 7.577901 6.296563 22 6 0 2.296005 6.917909 7.364738 23 6 0 1.008621 5.522755 8.872126 24 6 0 1.323587 6.765074 9.351146 25 6 0 0.953259 7.318341 10.667596 26 6 0 0.296675 6.535753 11.626987 27 6 0 -0.052204 7.069671 12.857106 28 6 0 0.257882 8.404601 13.144304 29 6 0 0.916859 9.196084 12.197442 30 6 0 1.260067 8.651443 10.969053 31 6 0 -0.101401 8.963263 14.419662 32 1 0 4.187752 5.672888 0.398161 33 1 0 6.011154 8.818597 2.437665 34 1 0 0.834434 6.458557 4.722406 35 1 0 -0.485771 10.427459 4.555449 36 1 0 3.702581 8.371901 6.689580 37 1 0 0.444447 4.734127 9.347976 38 1 0 0.058035 5.498501 11.418999 39 1 0 -0.559832 6.460581 13.596378 40 1 0 1.154732 10.228756 12.426686 41 1 0 1.769898 9.254995 10.227775 42 1 0 5.325946 8.148637 4.820330 43 1 0 5.584707 6.391761 4.943963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138378 0.000000 3 F 5.944114 5.281380 0.000000 4 O 2.826296 4.926257 4.195811 0.000000 5 H 3.701079 5.052022 4.280268 0.977940 0.000000 6 N 7.612957 7.009676 3.892763 4.855213 4.167967 7 N 5.593336 5.935832 3.868917 2.772928 1.977163 8 N 5.646179 6.167115 2.860258 2.972003 2.558031 9 N 2.567007 5.627246 5.366902 4.194002 5.144415 10 N 9.353216 11.721817 12.331466 11.738808 12.701511 11 C 6.848699 6.462979 4.317313 4.051946 3.210959 12 C 6.916538 6.804128 2.896335 4.281131 3.816732 13 C 4.688320 6.136464 2.741169 2.421634 2.518678 14 C 3.349097 4.910739 2.960914 1.379206 1.911671 15 C 3.677569 3.695094 2.419883 2.480535 2.911984 16 C 3.537465 2.338461 3.597731 2.802917 3.116062 17 C 4.643932 1.341820 3.985710 4.126950 4.327970 18 C 5.576409 2.406877 3.566713 5.044954 5.287280 19 C 5.777142 3.573091 2.345618 4.841383 5.065566 20 C 5.095766 4.064032 1.349323 3.786293 4.021760 21 C 2.868060 4.865431 3.264332 2.399386 3.203694 22 C 1.743722 5.002563 4.686009 2.898316 3.849626 23 C 1.714043 5.962009 7.069027 4.493985 5.398897 24 C 2.543265 6.132871 6.680377 4.928475 5.885579 25 C 3.989075 7.156010 7.742099 6.384724 7.345217 26 C 4.700822 8.031194 9.076286 7.346845 8.293332 27 C 6.077126 9.116414 10.127313 8.681965 9.635343 28 C 6.764194 9.414395 10.021168 9.154207 10.116629 29 C 6.302413 8.691575 8.839344 8.413462 9.367195 30 C 4.986000 7.546186 7.619311 7.027898 7.980540 31 C 8.197745 10.676150 11.285566 10.585174 11.547825 32 H 7.361109 6.708635 5.274327 4.631728 3.697841 33 H 7.418465 7.315473 2.690352 4.966919 4.657317 34 H 2.936884 2.588789 4.475326 2.435103 2.754835 35 H 6.191818 2.679666 4.498744 6.012902 6.305318 36 H 3.745144 5.611315 3.076920 3.328996 4.065004 37 H 2.444188 6.548997 8.099262 5.260869 6.108052 38 H 4.422162 8.039917 9.404635 7.197949 8.111703 39 H 6.774817 9.877965 11.140632 9.474513 10.415006 40 H 7.130232 9.173194 8.990633 9.035294 9.972283 41 H 4.923372 7.131138 6.698734 6.582937 7.508869 42 H 5.270655 6.515579 2.260372 3.356441 3.554376 43 H 4.715439 6.956758 3.797972 2.586352 2.717167 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613910 6.142406 0.000000 10 N 15.680042 14.229098 13.668369 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190839 14.595460 13 C 3.609401 2.432176 1.454939 4.901284 12.349196 14 C 4.488279 2.864769 2.437915 3.775624 11.377422 15 C 4.915892 3.692471 3.264303 3.600581 10.978910 16 C 5.555875 4.181584 4.192929 4.008636 11.112892 17 C 6.123487 5.110281 5.112409 4.808402 11.352175 18 C 6.363689 5.765515 5.467831 5.080090 11.220696 19 C 5.578500 5.239560 4.671416 5.041987 11.450398 20 C 4.687406 4.162821 3.462842 4.531864 11.493635 21 C 5.775339 4.322385 3.753822 2.410075 9.955272 22 C 7.085210 5.388969 5.041856 1.300434 8.874885 23 C 9.194633 7.251503 7.177756 2.308168 7.766555 24 C 9.301656 7.561670 7.250195 1.377874 6.863503 25 C 10.628402 8.974023 8.577664 2.459861 5.388406 26 C 11.808483 10.036394 9.746050 3.743069 4.831445 27 C 13.042407 11.338003 10.981138 4.881149 3.508998 28 C 13.212785 11.681963 11.180674 5.072637 2.595990 29 C 12.180100 10.794359 10.188591 4.225119 3.509229 30 C 10.852344 9.419878 8.847112 2.838787 4.832691 31 C 14.573929 13.090500 12.553245 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564661 16.168233 33 H 2.153088 3.226285 2.128824 7.333975 14.511129 34 H 5.897438 4.200939 4.476118 4.096031 11.191168 35 H 7.402201 6.849371 6.548324 5.492709 10.938817 36 H 6.015902 4.868411 4.027414 2.570602 9.722493 37 H 10.054407 8.028799 8.069415 3.351693 7.732167 38 H 11.851313 9.951103 9.796702 4.099395 5.634642 39 H 13.955140 12.179150 11.887644 5.847077 3.488646 40 H 12.498566 11.270192 10.563886 4.858563 3.489129 41 H 10.072757 8.790666 8.116349 2.463713 5.650720 42 H 3.932001 3.305298 2.070177 4.945692 12.132577 43 H 4.146394 2.796492 2.086429 5.127190 12.455630 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622923 1.516484 0.000000 15 C 4.630268 4.123126 2.682666 1.560884 0.000000 16 C 5.026570 5.057864 3.890899 2.586397 1.481529 17 C 5.719037 5.739008 4.980636 3.820037 2.454193 18 C 6.263766 5.854384 5.294660 4.365485 2.817868 19 C 5.707054 4.907949 4.480966 3.867361 2.423165 20 C 4.783801 3.852621 3.153201 2.665936 1.471834 21 C 5.472015 4.789826 2.596756 1.469787 1.577284 22 C 6.610821 6.175814 3.881168 2.616053 2.671888 23 C 8.507184 8.406344 6.082098 4.783936 4.869880 24 C 8.797551 8.378406 6.036676 4.829441 4.723308 25 C 10.196604 9.648348 7.316111 6.184783 5.964271 26 C 11.282991 10.873929 8.500918 7.331648 7.179948 27 C 12.574879 12.065480 9.705314 8.582913 8.358597 28 C 12.881706 12.164948 9.877293 8.846296 8.505901 29 C 11.953054 11.092743 8.887746 7.932497 7.518636 30 C 10.587885 9.788070 7.558115 6.561156 6.185780 31 C 14.280703 13.503657 11.239625 10.244328 9.867950 32 H 1.080353 3.137420 4.463947 4.874006 5.392699 33 H 3.152722 1.080370 2.872473 4.071809 4.445217 34 H 5.138996 5.499948 4.171088 2.766605 2.224231 35 H 7.326257 6.901918 6.326202 5.358630 3.800609 36 H 5.939905 4.879425 2.758617 2.181522 2.210481 37 H 9.280013 9.329190 7.023243 5.722632 5.843323 38 H 11.212592 10.991848 8.604108 7.386368 7.348669 39 H 13.428765 13.007773 10.623942 9.478299 9.295977 40 H 12.381862 11.370836 9.270608 8.414836 7.923564 41 H 9.910560 8.973154 6.840418 5.934965 5.484337 42 H 4.145064 2.665480 1.087029 2.177596 2.911988 43 H 3.901808 3.166332 1.093322 2.117278 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635688 3.734918 4.063578 3.637944 2.650372 22 C 3.088587 4.138900 4.660666 4.591160 3.875188 23 C 4.716157 5.576529 6.321756 6.624457 6.135231 24 C 4.820899 5.567818 6.005816 6.185773 5.770239 25 C 6.076451 6.648267 6.898288 7.102531 6.836231 26 C 7.140220 7.693667 8.057583 8.377743 8.136454 27 C 8.348542 8.798983 9.029677 9.349498 9.199804 28 C 8.633574 8.990596 8.995678 9.219291 9.149861 29 C 7.788543 8.125300 7.983582 8.086816 8.024955 30 C 6.478396 6.915458 6.869697 6.946853 6.785812 31 C 9.999599 10.284767 10.206537 10.434320 10.433390 32 H 5.545086 6.156670 6.827320 6.427624 5.617492 33 H 5.554064 6.156180 6.029350 4.912707 3.902607 34 H 1.082993 2.110133 3.400635 3.841546 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390905 4.382187 3.706158 2.727274 37 H 5.538462 6.342169 7.176953 7.585807 7.140505 38 H 7.184673 7.807654 8.355373 8.744847 8.444611 39 H 9.206379 9.654421 9.957212 10.338488 10.192681 40 H 8.290741 8.543440 8.221674 8.237998 8.248098 41 H 5.939077 6.357037 6.162070 6.097157 5.930224 42 H 4.315947 5.255397 5.274478 4.259536 2.958187 43 H 4.670283 5.864427 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100865 4.723361 3.020313 2.507308 1.401420 27 C 7.285646 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488296 5.517895 4.955754 3.765188 2.422328 30 C 5.126394 4.131513 3.774787 2.485970 1.400774 31 C 8.831519 7.726771 6.621511 5.705479 4.230375 32 H 6.297432 7.325434 9.051934 9.463205 10.891776 33 H 5.004932 6.456857 8.791485 8.601538 9.775728 34 H 2.958483 3.054359 4.257493 4.664596 6.008214 35 H 4.881911 5.286523 6.702465 6.299647 7.006837 36 H 1.085501 2.132695 4.487601 3.914771 4.949079 37 H 4.931515 3.482873 1.080120 2.213062 2.945921 38 H 6.298211 4.843579 2.718596 2.735297 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949404 6.155285 5.899380 4.635143 3.406685 41 H 4.468924 3.733061 4.043135 2.677196 2.147317 42 H 2.751395 4.143580 6.477006 6.201727 7.348491 43 H 3.087606 4.117347 6.093127 6.141642 7.420839 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915182 13.234559 13.615076 12.741063 11.366041 33 H 11.059399 12.181453 12.161565 11.015789 9.766543 34 H 6.925921 8.205664 8.663017 7.960968 6.634042 35 H 8.109516 8.965502 8.855135 7.866621 6.880153 36 H 6.272928 7.337070 7.316453 6.227044 4.935374 37 H 2.908881 4.244458 5.283871 5.315232 4.317232 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615426 9.730285 9.748813 8.657886 7.388572 43 H 8.523311 9.739207 9.983596 9.070061 7.753089 31 32 33 34 35 31 C 0.000000 32 H 15.027505 0.000000 33 H 13.451859 4.168915 0.000000 34 H 10.059131 5.528211 6.130927 0.000000 35 H 9.979695 7.856895 7.020219 4.186048 0.000000 36 H 8.635634 6.863090 4.858789 3.969499 5.130509 37 H 6.626126 9.746425 9.768496 4.951933 7.499844 38 H 4.586281 11.770466 11.275062 6.809468 8.467507 39 H 2.674206 14.048236 13.162636 8.982836 9.873196 40 H 2.674191 13.215164 11.196157 8.583293 8.042830 41 H 4.599868 10.737729 8.880569 6.245338 6.215947 42 H 11.057437 5.194266 2.568160 4.799963 6.248139 43 H 11.346071 4.809633 3.514672 4.755906 7.299897 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626202 2.241143 0.000000 39 H 8.338175 4.694479 2.459336 0.000000 40 H 6.546284 6.338289 4.959182 4.301983 0.000000 41 H 4.127220 4.792610 4.296595 4.958213 2.482307 42 H 2.485811 7.482479 8.849664 10.700979 8.920907 43 H 3.241995 6.968884 8.559679 10.612463 9.504649 41 42 43 41 H 0.000000 42 H 6.565819 0.000000 43 H 7.118254 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277736 0.0637777 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3954670161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2390 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000049 -0.000000181 -0.000001074 2 9 0.000000364 0.000001530 -0.000000021 3 9 0.000000130 0.000001199 0.000000985 4 8 0.000000108 0.000000746 -0.000000779 5 1 0.000000086 0.000001297 -0.000000866 6 7 0.000000377 0.000002497 0.000000174 7 7 0.000000173 0.000001968 -0.000000557 8 7 0.000000186 0.000001506 0.000000025 9 7 -0.000000189 -0.000000540 0.000000094 10 7 -0.000000595 -0.000003636 0.000000723 11 6 0.000000340 0.000002529 -0.000000432 12 6 0.000000407 0.000002023 0.000000273 13 6 0.000000168 0.000000946 0.000000068 14 6 -0.000000002 0.000000950 -0.000000189 15 6 0.000000465 0.000000924 0.000000123 16 6 0.000000196 0.000001014 -0.000000112 17 6 -0.000000226 0.000001293 0.000000142 18 6 0.000000408 0.000001441 0.000000864 19 6 0.000000257 0.000000910 0.000001214 20 6 0.000000201 0.000001295 0.000000753 21 6 0.000000162 0.000000203 -0.000000001 22 6 -0.000000038 -0.000000297 -0.000000399 23 6 -0.000000153 -0.000000840 -0.000000965 24 6 -0.000000224 -0.000001148 -0.000000414 25 6 -0.000000221 -0.000001657 -0.000000250 26 6 -0.000000354 -0.000002102 -0.000000498 27 6 -0.000000379 -0.000002554 -0.000000377 28 6 -0.000000435 -0.000002568 0.000000407 29 6 -0.000000363 -0.000002350 0.000000621 30 6 -0.000000226 -0.000001621 0.000000475 31 6 -0.000000305 -0.000003419 0.000000123 32 1 0.000000319 0.000002833 -0.000000690 33 1 0.000000376 0.000001849 0.000000812 34 1 0.000000084 0.000000901 -0.000000582 35 1 0.000000228 0.000001073 0.000001110 36 1 0.000000009 0.000000031 0.000000450 37 1 -0.000000229 -0.000000988 -0.000001389 38 1 -0.000000315 -0.000001923 -0.000001046 39 1 -0.000000441 -0.000002887 -0.000000686 40 1 -0.000000323 -0.000002407 0.000001063 41 1 -0.000000203 -0.000001462 0.000000708 42 1 0.000000168 0.000000825 0.000000437 43 1 0.000000056 0.000000798 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000094 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= 9.09D-12 DEPred=-5.00D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.19342731D-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: 0.48676 0.51324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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0.00000 0.00000 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 0.00000 2.07533 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14167 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0.00001 0.00003 0.00003 3.06666 D55 -2.48408 0.00000 0.00001 0.00002 0.00003 -2.48406 D56 0.52023 0.00000 0.00000 0.00001 0.00002 0.52024 D57 1.22962 0.00000 0.00001 0.00004 0.00004 1.22967 D58 -2.04925 0.00000 0.00001 0.00003 0.00004 -2.04922 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00002 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00001 0.00001 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00001 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 -0.00000 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0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 -0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00001 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.612630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646414 5.301130 7.296654 2 9 0 -1.111864 7.921419 3.842797 3 9 0 3.888654 9.620254 3.883407 4 8 0 3.115096 5.624575 4.903694 5 1 0 3.257118 5.387646 3.965578 6 7 0 5.256331 7.457108 0.950202 7 7 0 4.349472 6.053201 2.457943 8 7 0 4.951245 7.088503 3.082078 9 7 0 2.054203 7.542682 8.479311 10 7 0 -0.390828 9.413301 15.446644 11 6 0 4.555681 6.320194 1.180912 12 6 0 5.483440 7.914714 2.169767 13 6 0 4.939482 7.173641 4.534477 14 6 0 3.539718 6.927056 5.063229 15 6 0 2.419483 8.005460 4.927352 16 6 0 1.063565 7.509371 4.595213 17 6 0 0.117142 8.360196 4.155045 18 6 0 0.345674 9.791519 4.256762 19 6 0 1.633317 10.180025 4.202842 20 6 0 2.658837 9.344514 4.365265 21 6 0 3.075411 7.577875 6.296569 22 6 0 2.296067 6.917881 7.364747 23 6 0 1.008705 5.522717 8.872144 24 6 0 1.323632 6.765053 9.351146 25 6 0 0.953267 7.318335 10.667581 26 6 0 0.296696 6.535745 11.626979 27 6 0 -0.052223 7.069678 12.857079 28 6 0 0.257811 8.404626 13.144252 29 6 0 0.916777 9.196111 12.197384 30 6 0 1.260025 8.651454 10.969013 31 6 0 -0.101516 8.963305 14.419590 32 1 0 4.187638 5.672937 0.398119 33 1 0 6.011203 8.818549 2.437627 34 1 0 0.834443 6.458568 4.722456 35 1 0 -0.485720 10.427492 4.555656 36 1 0 3.702652 8.371865 6.689583 37 1 0 0.444543 4.734084 9.348000 38 1 0 0.058095 5.498480 11.419010 39 1 0 -0.559842 6.460587 13.596356 40 1 0 1.154610 10.228796 12.426608 41 1 0 1.769847 9.255007 10.227730 42 1 0 5.325972 8.148613 4.820290 43 1 0 5.584726 6.391734 4.943908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138398 0.000000 3 F 5.944134 5.281370 0.000000 4 O 2.826287 4.926275 4.195812 0.000000 5 H 3.701070 5.052038 4.280252 0.977940 0.000000 6 N 7.612962 7.009750 3.892741 4.855221 4.167975 7 N 5.593322 5.935845 3.868872 2.772923 1.977160 8 N 5.646171 6.167150 2.860243 2.972005 2.558036 9 N 2.567007 5.627138 5.366922 4.194004 5.144411 10 N 9.353215 11.721555 12.331473 11.738813 12.701506 11 C 6.848695 6.463020 4.317268 4.051947 3.210962 12 C 6.916542 6.804199 2.896338 4.281139 3.816742 13 C 4.688306 6.136480 2.741176 2.421635 2.518684 14 C 3.349092 4.910746 2.960921 1.379207 1.911670 15 C 3.677584 3.695096 2.419886 2.480535 2.911973 16 C 3.537488 2.338462 3.597725 2.802926 3.116060 17 C 4.643949 1.341820 3.985704 4.126963 4.327979 18 C 5.576420 2.406877 3.566712 5.044962 5.287285 19 C 5.777150 3.573088 2.345619 4.841383 5.065562 20 C 5.095782 4.064032 1.349322 3.786294 4.021752 21 C 2.868060 4.865418 3.264357 2.399387 3.203692 22 C 1.743723 5.002521 4.686031 2.898315 3.849621 23 C 1.714043 5.961955 7.069046 4.493980 5.398889 24 C 2.543265 6.132759 6.680396 4.928475 5.885572 25 C 3.989075 7.155847 7.742115 6.384725 7.345211 26 C 4.700822 8.031041 9.076303 7.346848 8.293328 27 C 6.077126 9.116226 10.127327 8.681968 9.635339 28 C 6.764194 9.414168 10.021179 9.154210 10.116623 29 C 6.302412 8.691337 8.839353 8.413465 9.367189 30 C 4.985999 7.545977 7.619323 7.027900 7.980534 31 C 8.197744 10.675902 11.285575 10.585178 11.547819 32 H 7.361103 6.708666 5.274271 4.631726 3.697840 33 H 7.418474 7.315561 2.690395 4.966930 4.657329 34 H 2.936912 2.588792 4.475318 2.435111 2.754830 35 H 6.191821 2.679669 4.498745 6.012904 6.305321 36 H 3.745139 5.611297 3.076962 3.328998 4.065005 37 H 2.444188 6.548951 8.099280 5.260863 6.108042 38 H 4.422163 8.039803 9.404654 7.197951 8.111700 39 H 6.774818 9.877786 11.140646 9.474516 10.415002 40 H 7.130231 9.172933 8.990640 9.035298 9.972277 41 H 4.923371 7.130924 6.698745 6.582939 7.508861 42 H 5.270644 6.515585 2.260390 3.356442 3.554381 43 H 4.715414 6.956773 3.797982 2.586353 2.717182 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182202 6.613901 6.142414 0.000000 10 N 15.680048 14.229092 13.668390 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412539 12 C 1.322241 2.198673 1.340958 7.190857 14.595487 13 C 3.609401 2.432178 1.454939 4.901300 12.349237 14 C 4.488286 2.864758 2.437916 3.775628 11.377429 15 C 4.915904 3.692445 3.264301 3.600557 10.978860 16 C 5.555909 4.181571 4.192942 4.008577 11.112774 17 C 6.123548 5.110284 5.112437 4.808306 11.351972 18 C 6.363753 5.765515 5.467857 5.079986 11.220469 19 C 5.578546 5.239547 4.671431 5.041915 11.450244 20 C 4.687422 4.162795 3.462844 4.531838 11.493570 21 C 5.775348 4.322373 3.753823 2.410076 9.955273 22 C 7.085218 5.388958 5.041858 1.300434 8.874885 23 C 9.194638 7.251490 7.177755 2.308169 7.766554 24 C 9.301663 7.561659 7.250201 1.377874 6.863503 25 C 10.628409 8.974014 8.577674 2.459861 5.388405 26 C 11.808491 10.036387 9.746060 3.743069 4.831444 27 C 13.042414 11.337997 10.981151 4.881149 3.508997 28 C 13.212791 11.681956 11.180691 5.072637 2.595990 29 C 12.180105 10.794350 10.188608 4.225119 3.509229 30 C 10.852350 9.419868 8.847127 2.838787 4.832691 31 C 14.573935 13.090493 12.553265 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564645 16.168202 33 H 2.153087 3.226285 2.128823 7.334005 14.511177 34 H 5.897463 4.200924 4.476127 4.095983 11.191065 35 H 7.402272 6.849373 6.548349 5.492577 10.938519 36 H 6.015912 4.868404 4.027417 2.570614 9.722514 37 H 10.054410 8.028787 8.069412 3.351693 7.732165 38 H 11.851321 9.951097 9.796709 4.099395 5.634641 39 H 13.955148 12.179145 11.887657 5.847077 3.488645 40 H 12.498571 11.270183 10.563906 4.858563 3.489129 41 H 10.072762 8.790655 8.116364 2.463713 5.650720 42 H 3.931998 3.305297 2.070177 4.945712 12.132627 43 H 4.146391 2.796511 2.086431 5.127217 12.455704 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058676 3.622934 1.516484 0.000000 15 C 4.630256 4.123147 2.682661 1.560880 0.000000 16 C 5.026576 5.057904 3.890905 2.586400 1.481531 17 C 5.719065 5.739071 4.980647 3.820041 2.454194 18 C 6.263793 5.854450 5.294665 4.365484 2.817868 19 C 5.707063 4.908002 4.480966 3.867356 2.423160 20 C 4.783788 3.852651 3.153199 2.665935 1.471835 21 C 5.472011 4.789840 2.596755 1.469787 1.577285 22 C 6.610817 6.175827 3.881170 2.616053 2.671882 23 C 8.507177 8.406353 6.082098 4.783934 4.869876 24 C 8.797543 8.378421 6.036690 4.829442 4.723289 25 C 10.196595 9.648367 7.316134 6.184786 5.964240 26 C 11.282984 10.873947 8.500939 7.331652 7.179923 27 C 12.574871 12.065500 9.705341 8.582918 8.358564 28 C 12.881695 12.164972 9.877328 8.846302 8.505858 29 C 11.953041 11.092768 8.887783 7.932502 7.518587 30 C 10.587873 9.788093 7.558148 6.561161 6.185736 31 C 14.280691 13.503683 11.239663 10.244334 9.867902 32 H 1.080353 3.137420 4.463948 4.873999 5.392678 33 H 3.152722 1.080370 2.872471 4.071827 4.445256 34 H 5.138997 5.499978 4.171092 2.766608 2.224232 35 H 7.326290 6.901985 6.326201 5.358623 3.800605 36 H 5.939905 4.879440 2.758618 2.181524 2.210483 37 H 9.280006 9.329197 7.023241 5.722629 5.843322 38 H 11.212588 10.991863 8.604121 7.386370 7.348654 39 H 13.428758 13.007794 10.623967 9.478304 9.295948 40 H 12.381847 11.370864 9.270651 8.414843 7.923508 41 H 9.910545 8.973178 6.840453 5.934970 5.484287 42 H 4.145061 2.665479 1.087030 2.177596 2.911981 43 H 3.901819 3.166320 1.093321 2.117278 3.552907 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635684 3.734904 4.063557 3.637927 2.650374 22 C 3.088566 4.138861 4.660622 4.591129 3.875183 23 C 4.716136 5.576486 6.321711 6.624427 6.135228 24 C 4.820845 5.567725 6.005718 6.185707 5.770217 25 C 6.076373 6.648135 6.898145 7.102435 6.836195 26 C 7.140151 7.693546 8.057454 8.377657 8.136423 27 C 8.348457 8.798836 9.029518 9.349391 9.199763 28 C 8.633469 8.990418 8.995481 9.219158 9.149805 29 C 7.788430 8.125108 7.983367 8.086669 8.024892 30 C 6.478293 6.915286 6.869505 6.946722 6.785757 31 C 9.999486 10.284573 10.206321 10.434174 10.433328 32 H 5.545080 6.156686 6.827336 6.427621 5.617468 33 H 5.554120 6.156262 6.029439 4.912788 3.902664 34 H 1.082993 2.110134 3.400636 3.841542 3.432882 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477796 4.390888 4.382161 3.706140 2.727279 37 H 5.538446 6.342134 7.176916 7.585783 7.140505 38 H 7.184626 7.807566 8.355278 8.744785 8.444593 39 H 9.206301 9.654283 9.957062 10.338388 10.192643 40 H 8.290616 8.543229 8.221434 8.237831 8.248025 41 H 5.938966 6.356856 6.161864 6.097013 5.930161 42 H 4.315948 5.255400 5.274473 4.259528 2.958182 43 H 4.670289 5.864437 6.283181 5.523944 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539864 1.475225 0.000000 26 C 6.100866 4.723361 3.020314 2.507308 1.401420 27 C 7.285647 5.975218 4.404357 3.778537 2.422136 28 C 7.450715 6.306154 5.207701 4.267532 2.792416 29 C 6.488298 5.517894 4.955753 3.765188 2.422328 30 C 5.126396 4.131512 3.774786 2.485970 1.400774 31 C 8.831520 7.726770 6.621510 5.705478 4.230375 32 H 6.297424 7.325423 9.051921 9.463189 10.891755 33 H 5.004956 6.456879 8.791502 8.601565 9.775761 34 H 2.958482 3.054344 4.257476 4.664549 6.008147 35 H 4.881879 5.286464 6.702402 6.299519 7.006652 36 H 1.085500 2.132697 4.487602 3.914780 4.949092 37 H 4.931515 3.482872 1.080120 2.213062 2.945920 38 H 6.298212 4.843580 2.718597 2.735297 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155284 5.899380 4.635143 3.406685 41 H 4.468925 3.733060 4.043134 2.677195 2.147317 42 H 2.751394 4.143584 6.477009 6.201744 7.348519 43 H 3.087602 4.117350 6.093127 6.141664 7.420878 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915165 13.234538 13.615049 12.741033 11.366014 33 H 11.059429 12.181489 12.161607 11.015834 9.766584 34 H 6.925862 8.205592 8.662927 7.960872 6.633955 35 H 8.109345 8.965292 8.854875 7.866340 6.879905 36 H 6.272938 7.337083 7.316472 6.227066 4.935395 37 H 2.908881 4.244457 5.283870 5.315231 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615450 9.730317 9.748854 8.657931 7.388611 43 H 8.523347 9.739255 9.983657 9.070126 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027475 0.000000 33 H 13.451905 4.168915 0.000000 34 H 10.059033 5.528202 6.130970 0.000000 35 H 9.979411 7.856919 7.020310 4.186050 0.000000 36 H 8.635654 6.863085 4.858813 3.969499 5.130469 37 H 6.626124 9.746413 9.768511 4.951921 7.499789 38 H 4.586281 11.770454 11.275087 6.809429 8.467379 39 H 2.674206 14.048217 13.162669 8.982769 9.872998 40 H 2.674191 13.215130 11.196207 8.583187 8.042515 41 H 4.599868 10.737699 8.880614 6.245246 6.215683 42 H 11.057483 5.194263 2.568159 4.799964 6.248127 43 H 11.346140 4.809648 3.514649 4.755911 7.299890 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626207 2.241144 0.000000 39 H 8.338187 4.694479 2.459336 0.000000 40 H 6.546310 6.338287 4.959182 4.301983 0.000000 41 H 4.127246 4.792609 4.296596 4.958213 2.482307 42 H 2.485813 7.482480 8.849680 10.701009 8.920959 43 H 3.241990 6.968881 8.559702 10.612508 9.504724 41 42 43 41 H 0.000000 42 H 6.565862 0.000000 43 H 7.118315 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277769 0.0637782 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3980905986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000058 -0.000031 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2108 394. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1935 31. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000169 -0.000000988 2 9 0.000000145 0.000001387 -0.000000065 3 9 0.000000251 0.000001305 0.000001079 4 8 0.000000012 0.000001132 -0.000000850 5 1 0.000000169 0.000001213 -0.000000959 6 7 0.000000391 0.000002585 0.000000042 7 7 0.000000294 0.000001914 -0.000000512 8 7 0.000000302 0.000001636 -0.000000164 9 7 -0.000000092 -0.000000803 -0.000000054 10 7 -0.000000442 -0.000003745 0.000000554 11 6 0.000000273 0.000002373 -0.000000267 12 6 0.000000273 0.000001929 0.000000526 13 6 -0.000000034 0.000001002 -0.000000053 14 6 0.000000347 0.000000443 -0.000000250 15 6 0.000000068 0.000000971 0.000000409 16 6 0.000000101 0.000001036 -0.000000104 17 6 0.000000330 0.000001426 0.000000163 18 6 0.000000213 0.000001018 0.000000861 19 6 0.000000312 0.000001324 0.000001048 20 6 0.000000199 0.000001123 0.000000747 21 6 -0.000000103 0.000000284 -0.000000030 22 6 -0.000000028 -0.000000170 -0.000000232 23 6 -0.000000207 -0.000000687 -0.000001004 24 6 -0.000000183 -0.000001077 -0.000000382 25 6 -0.000000259 -0.000001562 -0.000000157 26 6 -0.000000266 -0.000001951 -0.000000710 27 6 -0.000000385 -0.000002461 -0.000000319 28 6 -0.000000351 -0.000002844 0.000000077 29 6 -0.000000306 -0.000002275 0.000000678 30 6 -0.000000287 -0.000001960 0.000000323 31 6 -0.000000558 -0.000003121 0.000000748 32 1 0.000000412 0.000002822 -0.000000762 33 1 0.000000314 0.000001900 0.000000775 34 1 0.000000104 0.000000975 -0.000000589 35 1 0.000000256 0.000001173 0.000001077 36 1 0.000000063 0.000000078 0.000000465 37 1 -0.000000246 -0.000001067 -0.000001369 38 1 -0.000000364 -0.000001965 -0.000001077 39 1 -0.000000478 -0.000002879 -0.000000669 40 1 -0.000000262 -0.000002411 0.000001120 41 1 -0.000000138 -0.000001444 0.000000701 42 1 0.000000136 0.000000827 0.000000475 43 1 0.000000169 0.000000712 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003745 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 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= -1.09D-11 DEPred=-9.61D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.07315975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89636 0.10364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00000 0.00000 0.00001 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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D55 -2.48406 -0.00000 -0.00000 -0.00001 -0.00002 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00001 -0.00001 0.52023 D57 1.22967 -0.00000 -0.00000 -0.00002 -0.00003 1.22964 D58 -2.04922 -0.00000 -0.00000 -0.00002 -0.00002 -2.04924 D59 -0.20643 -0.00000 -0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74660 0.00000 0.00000 0.00001 0.00001 2.74661 D74 -0.25213 0.00000 0.00000 0.00000 0.00001 -0.25212 D75 -0.11289 -0.00000 -0.00001 -0.00003 -0.00003 -0.11292 D76 3.01547 -0.00000 -0.00001 -0.00003 -0.00003 3.01544 D77 1.20666 -0.00000 -0.00001 -0.00002 -0.00003 1.20663 D78 -1.94817 -0.00000 -0.00001 -0.00002 -0.00003 -1.94820 D79 -2.73017 -0.00000 -0.00000 -0.00002 -0.00003 -2.73020 D80 0.39818 -0.00000 -0.00000 -0.00002 -0.00003 0.39816 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 -0.00000 -0.00000 -0.00000 -3.13235 D84 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05915 0.00000 -0.00000 0.00001 0.00001 -3.05914 D86 0.08376 -0.00000 -0.00000 0.00001 0.00001 0.08377 D87 0.08870 -0.00000 -0.00000 0.00001 0.00001 0.08870 D88 -3.05158 -0.00000 -0.00000 0.00001 0.00000 -3.05158 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 -0.00000 0.00000 0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.367028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646355 5.301155 7.296639 2 9 0 -1.111855 7.921393 3.842703 3 9 0 3.888656 9.620264 3.883433 4 8 0 3.115085 5.624583 4.903699 5 1 0 3.257128 5.387646 3.965588 6 7 0 5.256347 7.457109 0.950224 7 7 0 4.349507 6.053188 2.457965 8 7 0 4.951252 7.088506 3.082100 9 7 0 2.054184 7.542690 8.479313 10 7 0 -0.390747 9.413271 15.446691 11 6 0 4.555720 6.320180 1.180934 12 6 0 5.483437 7.914725 2.169789 13 6 0 4.939473 7.173649 4.534498 14 6 0 3.539704 6.927064 5.063236 15 6 0 2.419465 8.005466 4.927341 16 6 0 1.063557 7.509367 4.595178 17 6 0 0.117142 8.360182 4.154974 18 6 0 0.345663 9.791506 4.256678 19 6 0 1.633305 10.180022 4.202788 20 6 0 2.658824 9.344517 4.365250 21 6 0 3.075379 7.577888 6.296566 22 6 0 2.296032 6.917895 7.364742 23 6 0 1.008657 5.522738 8.872135 24 6 0 1.323607 6.765064 9.351146 25 6 0 0.953263 7.318338 10.667590 26 6 0 0.296695 6.535746 11.626988 27 6 0 -0.052203 7.069671 12.857098 28 6 0 0.257849 8.404612 13.144281 29 6 0 0.916812 9.196099 12.197412 30 6 0 1.260039 8.651450 10.969032 31 6 0 -0.101455 8.963282 14.419630 32 1 0 4.187699 5.672911 0.398141 33 1 0 6.011177 8.818573 2.437649 34 1 0 0.834437 6.458565 4.722428 35 1 0 -0.485743 10.427479 4.555540 36 1 0 3.702615 8.371882 6.689582 37 1 0 0.444487 4.734108 9.347986 38 1 0 0.058082 5.498485 11.419012 39 1 0 -0.559820 6.460577 13.596376 40 1 0 1.154659 10.228779 12.426644 41 1 0 1.769858 9.255005 10.227748 42 1 0 5.325959 8.148622 4.820313 43 1 0 5.584713 6.391744 4.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826293 4.926263 4.195811 0.000000 5 H 3.701077 5.052028 4.280261 0.977940 0.000000 6 N 7.612960 7.009707 3.892754 4.855216 4.167970 7 N 5.593331 5.935837 3.868898 2.772925 1.977161 8 N 5.646176 6.167129 2.860252 2.972004 2.558033 9 N 2.567007 5.627199 5.366910 4.194003 5.144414 10 N 9.353215 11.721700 12.331467 11.738812 12.701510 11 C 6.848698 6.462995 4.317294 4.051946 3.210959 12 C 6.916540 6.804157 2.896336 4.281134 3.816736 13 C 4.688314 6.136471 2.741172 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379207 1.911671 15 C 3.677577 3.695095 2.419884 2.480535 2.911980 16 C 3.537477 2.338462 3.597729 2.802920 3.116061 17 C 4.643942 1.341820 3.985708 4.126955 4.327973 18 C 5.576416 2.406877 3.566712 5.044956 5.287281 19 C 5.777147 3.573090 2.345619 4.841382 5.065563 20 C 5.095774 4.064032 1.349322 3.786293 4.021756 21 C 2.868061 4.865426 3.264342 2.399387 3.203693 22 C 1.743722 5.002546 4.686018 2.898316 3.849625 23 C 1.714043 5.961988 7.069035 4.493984 5.398895 24 C 2.543265 6.132823 6.680384 4.928476 5.885577 25 C 3.989074 7.155940 7.742105 6.384725 7.345215 26 C 4.700822 8.031135 9.076293 7.346847 8.293331 27 C 6.077126 9.116338 10.127318 8.681967 9.635343 28 C 6.764193 9.414295 10.021171 9.154209 10.116627 29 C 6.302412 8.691463 8.839345 8.413464 9.367194 30 C 4.985999 7.546087 7.619314 7.027900 7.980539 31 C 8.197744 10.676040 11.285568 10.585177 11.547824 32 H 7.361108 6.708647 5.274304 4.631726 3.697840 33 H 7.418469 7.315510 2.690370 4.966924 4.657321 34 H 2.936898 2.588790 4.475323 2.435106 2.754833 35 H 6.191823 2.679668 4.498744 6.012902 6.305319 36 H 3.745142 5.611308 3.076937 3.328997 4.065004 37 H 2.444188 6.548980 8.099269 5.260867 6.108049 38 H 4.422162 8.039882 9.404644 7.197949 8.111702 39 H 6.774817 9.877897 11.140638 9.474515 10.415005 40 H 7.130231 9.173067 8.990633 9.035297 9.972282 41 H 4.923371 7.131030 6.698735 6.582940 7.508866 42 H 5.270650 6.515582 2.260379 3.356441 3.554378 43 H 4.715427 6.956764 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613907 6.142410 0.000000 10 N 15.680045 14.229096 13.668380 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412546 12 C 1.322241 2.198673 1.340958 7.190847 14.595472 13 C 3.609401 2.432177 1.454939 4.901291 12.349215 14 C 4.488282 2.864764 2.437915 3.775626 11.377426 15 C 4.915898 3.692461 3.264303 3.600570 10.978886 16 C 5.555889 4.181579 4.192935 4.008610 11.112839 17 C 6.123512 5.110282 5.112421 4.808361 11.352085 18 C 6.363715 5.765514 5.467842 5.080046 11.220595 19 C 5.578518 5.239554 4.671422 5.041957 11.450330 20 C 4.687412 4.162810 3.462843 4.531853 11.493605 21 C 5.775342 4.322380 3.753823 2.410076 9.955273 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194636 7.251498 7.177756 2.308168 7.766555 24 C 9.301659 7.561666 7.250198 1.377874 6.863503 25 C 10.628405 8.974019 8.577669 2.459861 5.388406 26 C 11.808486 10.036391 9.746054 3.743069 4.831445 27 C 13.042410 11.338001 10.981143 4.881149 3.508998 28 C 13.212788 11.681961 11.180682 5.072637 2.595990 29 C 12.180102 10.794356 10.188600 4.225120 3.509229 30 C 10.852347 9.419874 8.847120 2.838787 4.832691 31 C 14.573931 13.090498 12.553255 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168219 33 H 2.153088 3.226285 2.128824 7.333988 14.511150 34 H 5.897449 4.200933 4.476122 4.096010 11.191121 35 H 7.402230 6.849371 6.548335 5.492653 10.938685 36 H 6.015906 4.868408 4.027415 2.570607 9.722503 37 H 10.054409 8.028795 8.069414 3.351693 7.732165 38 H 11.851316 9.951100 9.796703 4.099394 5.634642 39 H 13.955143 12.179148 11.887649 5.847077 3.488646 40 H 12.498568 11.270189 10.563897 4.858563 3.489129 41 H 10.072759 8.790662 8.116358 2.463714 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132600 43 H 4.146393 2.796501 2.086430 5.127202 12.455665 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630263 4.123136 2.682664 1.560882 0.000000 16 C 5.026573 5.057881 3.890901 2.586398 1.481530 17 C 5.719048 5.739034 4.980641 3.820039 2.454193 18 C 6.263776 5.854411 5.294662 4.365485 2.817868 19 C 5.707057 4.907970 4.480966 3.867359 2.423163 20 C 4.783795 3.852634 3.153200 2.665936 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175820 3.881169 2.616053 2.671886 23 C 8.507181 8.406348 6.082098 4.783936 4.869879 24 C 8.797548 8.378412 6.036682 4.829442 4.723300 25 C 10.196600 9.648356 7.316121 6.184785 5.964257 26 C 11.282988 10.873936 8.500925 7.331650 7.179938 27 C 12.574876 12.065488 9.705324 8.582915 8.358583 28 C 12.881701 12.164959 9.877309 8.846299 8.505881 29 C 11.953048 11.092755 8.887765 7.932500 7.518611 30 C 10.587879 9.788081 7.558132 6.561159 6.185757 31 C 14.280698 13.503669 11.239643 10.244332 9.867928 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080371 2.872472 4.071817 4.445234 34 H 5.138996 5.499961 4.171090 2.766606 2.224232 35 H 7.326270 6.901946 6.326201 5.358627 3.800607 36 H 5.939905 4.879431 2.758617 2.181523 2.210481 37 H 9.280011 9.329193 7.023242 5.722631 5.843323 38 H 11.212590 10.991852 8.604109 7.386368 7.348666 39 H 13.428762 13.007781 10.623950 9.478300 9.295966 40 H 12.381856 11.370850 9.270631 8.414841 7.923535 41 H 9.910553 8.973166 6.840438 5.934968 5.484310 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637937 2.650373 22 C 3.088579 4.138885 4.660648 4.591148 3.875186 23 C 4.716149 5.576513 6.321739 6.624446 6.135231 24 C 4.820876 5.567779 6.005775 6.185746 5.770230 25 C 6.076417 6.648211 6.898227 7.102490 6.836215 26 C 7.140194 7.693621 8.057534 8.377710 8.136443 27 C 8.348508 8.798924 9.029613 9.349455 9.199788 28 C 8.633527 8.990518 8.995592 9.219233 9.149836 29 C 7.788489 8.125210 7.983482 8.086748 8.024924 30 C 6.478346 6.915377 6.869607 6.946792 6.785785 31 C 9.999548 10.284681 10.206442 10.434256 10.433362 32 H 5.545084 6.156676 6.827325 6.427621 5.617481 33 H 5.554088 6.156215 6.029387 4.912741 3.902631 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390899 4.382177 3.706151 2.727277 37 H 5.538456 6.342156 7.176940 7.585798 7.140506 38 H 7.184660 7.807628 8.355344 8.744828 8.444607 39 H 9.206349 9.654369 9.957155 10.338450 10.192667 40 H 8.290679 8.543338 8.221558 8.237917 8.248061 41 H 5.939020 6.356946 6.161967 6.097085 5.930190 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670286 5.864431 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306155 5.207701 4.267532 2.792417 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705479 4.230375 32 H 6.297429 7.325430 9.051929 9.463198 10.891767 33 H 5.004942 6.456866 8.791492 8.601550 9.775742 34 H 2.958482 3.054352 4.257486 4.664575 6.008184 35 H 4.881898 5.286499 6.702440 6.299593 7.006758 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298211 4.843579 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677196 2.147317 42 H 2.751395 4.143582 6.477008 6.201734 7.348503 43 H 3.087604 4.117348 6.093127 6.141652 7.420856 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915175 13.234550 13.615065 12.741050 11.366029 33 H 11.059411 12.181468 12.161583 11.015809 9.766562 34 H 6.925899 8.205635 8.662976 7.960921 6.633999 35 H 8.109450 8.965417 8.855021 7.866491 6.880037 36 H 6.272931 7.337075 7.316462 6.227056 4.935385 37 H 2.908881 4.244458 5.283870 5.315231 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615434 9.730298 9.748831 8.657909 7.388592 43 H 8.523324 9.739226 9.983624 9.070094 7.753118 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059086 5.528207 6.130946 0.000000 35 H 9.979570 7.856904 7.020257 4.186049 0.000000 36 H 8.635643 6.863088 4.858799 3.969499 5.130493 37 H 6.626125 9.746421 9.768503 4.951929 7.499823 38 H 4.586281 11.770462 11.275070 6.809458 8.467466 39 H 2.674206 14.048229 13.162648 8.982811 9.873120 40 H 2.674191 13.215148 11.196181 8.583239 8.042679 41 H 4.599868 10.737715 8.880591 6.245289 6.215817 42 H 11.057458 5.194264 2.568159 4.799964 6.248134 43 H 11.346103 4.809640 3.514663 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626201 2.241145 0.000000 39 H 8.338179 4.694480 2.459336 0.000000 40 H 6.546298 6.338287 4.959182 4.301983 0.000000 41 H 4.127235 4.792609 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849667 10.700989 8.920934 43 H 3.241993 6.968883 8.559683 10.612479 9.504689 41 42 43 41 H 0.000000 42 H 6.565843 0.000000 43 H 7.118289 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965588378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000039 0.000023 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2026 755. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000092 -0.000000260 -0.000001094 2 9 0.000000375 0.000001512 -0.000000038 3 9 0.000000442 0.000001271 0.000000904 4 8 0.000000093 0.000000784 -0.000000729 5 1 0.000000113 0.000001295 -0.000000891 6 7 0.000000361 0.000002480 0.000000269 7 7 0.000000165 0.000001882 -0.000000571 8 7 0.000000206 0.000001636 0.000000073 9 7 -0.000000197 -0.000000643 0.000000023 10 7 -0.000000561 -0.000003661 0.000000675 11 6 0.000000391 0.000002540 -0.000000492 12 6 0.000000381 0.000002001 0.000000179 13 6 0.000000177 0.000000927 0.000000047 14 6 -0.000000003 0.000000764 -0.000000240 15 6 0.000000449 0.000000812 0.000000153 16 6 0.000000016 0.000001045 -0.000000168 17 6 -0.000000026 0.000001394 0.000000201 18 6 0.000000510 0.000001319 0.000000875 19 6 0.000000003 0.000000981 0.000001179 20 6 -0.000000062 0.000001327 0.000000868 21 6 0.000000115 0.000000230 -0.000000050 22 6 -0.000000074 -0.000000164 -0.000000168 23 6 -0.000000172 -0.000000874 -0.000000964 24 6 -0.000000117 -0.000001034 -0.000000556 25 6 -0.000000245 -0.000001668 -0.000000235 26 6 -0.000000395 -0.000002081 -0.000000488 27 6 -0.000000401 -0.000002539 -0.000000379 28 6 -0.000000410 -0.000002631 0.000000347 29 6 -0.000000327 -0.000002353 0.000000634 30 6 -0.000000196 -0.000001626 0.000000473 31 6 -0.000000354 -0.000003362 0.000000240 32 1 0.000000326 0.000002835 -0.000000685 33 1 0.000000352 0.000001845 0.000000817 34 1 0.000000116 0.000000941 -0.000000578 35 1 0.000000268 0.000001054 0.000001095 36 1 0.000000043 0.000000057 0.000000468 37 1 -0.000000232 -0.000000999 -0.000001382 38 1 -0.000000347 -0.000001925 -0.000001060 39 1 -0.000000464 -0.000002874 -0.000000696 40 1 -0.000000291 -0.000002411 0.000001084 41 1 -0.000000178 -0.000001473 0.000000717 42 1 0.000000172 0.000000855 0.000000453 43 1 0.000000070 0.000000787 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000061 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= -2.96D-11 DEPred=-2.37D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.74550506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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0.00001 3.06665 D55 -2.48407 -0.00000 0.00001 0.00000 0.00001 -2.48406 D56 0.52023 0.00000 0.00001 0.00000 0.00001 0.52024 D57 1.22964 0.00000 0.00001 0.00000 0.00002 1.22965 D58 -2.04924 0.00000 0.00001 0.00000 0.00001 -2.04923 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00001 -0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 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0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000023 0.000004 NO Predicted change in Energy=-2.172199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646389 5.301140 7.296648 2 9 0 -1.111860 7.921408 3.842756 3 9 0 3.888655 9.620259 3.883420 4 8 0 3.115090 5.624578 4.903695 5 1 0 3.257123 5.387646 3.965582 6 7 0 5.256338 7.457109 0.950211 7 7 0 4.349487 6.053195 2.457952 8 7 0 4.951248 7.088504 3.082088 9 7 0 2.054195 7.542685 8.479312 10 7 0 -0.390794 9.413289 15.446663 11 6 0 4.555698 6.320188 1.180921 12 6 0 5.483439 7.914719 2.169777 13 6 0 4.939478 7.173644 4.534486 14 6 0 3.539712 6.927059 5.063232 15 6 0 2.419475 8.005463 4.927347 16 6 0 1.063562 7.509369 4.595198 17 6 0 0.117142 8.360190 4.155014 18 6 0 0.345669 9.791513 4.256727 19 6 0 1.633312 10.180024 4.202820 20 6 0 2.658831 9.344515 4.365259 21 6 0 3.075397 7.577880 6.296568 22 6 0 2.296052 6.917886 7.364745 23 6 0 1.008685 5.522726 8.872141 24 6 0 1.323621 6.765058 9.351147 25 6 0 0.953266 7.318336 10.667585 26 6 0 0.296695 6.535745 11.626983 27 6 0 -0.052215 7.069676 12.857087 28 6 0 0.257828 8.404621 13.144264 29 6 0 0.916793 9.196106 12.197396 30 6 0 1.260032 8.651452 10.969021 31 6 0 -0.101490 8.963296 14.419607 32 1 0 4.187665 5.672926 0.398128 33 1 0 6.011191 8.818560 2.437636 34 1 0 0.834440 6.458566 4.722443 35 1 0 -0.485730 10.427486 4.555608 36 1 0 3.702636 8.371871 6.689583 37 1 0 0.444520 4.734094 9.347995 38 1 0 0.058089 5.498483 11.419011 39 1 0 -0.559834 6.460584 13.596364 40 1 0 1.154632 10.228789 12.426623 41 1 0 1.769853 9.255005 10.227738 42 1 0 5.325966 8.148617 4.820300 43 1 0 5.584720 6.391738 4.943920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138396 0.000000 3 F 5.944130 5.281373 0.000000 4 O 2.826291 4.926269 4.195811 0.000000 5 H 3.701074 5.052034 4.280257 0.977940 0.000000 6 N 7.612962 7.009731 3.892748 4.855218 4.167973 7 N 5.593327 5.935842 3.868885 2.772924 1.977160 8 N 5.646174 6.167141 2.860248 2.972004 2.558035 9 N 2.567007 5.627165 5.366916 4.194004 5.144413 10 N 9.353215 11.721617 12.331469 11.738813 12.701509 11 C 6.848697 6.463009 4.317281 4.051946 3.210960 12 C 6.916542 6.804180 2.896338 4.281137 3.816739 13 C 4.688310 6.136476 2.741175 2.421634 2.518682 14 C 3.349094 4.910744 2.960920 1.379207 1.911670 15 C 3.677582 3.695095 2.419885 2.480535 2.911977 16 C 3.537484 2.338462 3.597727 2.802923 3.116061 17 C 4.643947 1.341820 3.985706 4.126959 4.327977 18 C 5.576419 2.406877 3.566712 5.044959 5.287284 19 C 5.777149 3.573088 2.345619 4.841383 5.065563 20 C 5.095779 4.064032 1.349322 3.786294 4.021754 21 C 2.868061 4.865421 3.264351 2.399387 3.203692 22 C 1.743723 5.002532 4.686025 2.898316 3.849624 23 C 1.714043 5.961971 7.069042 4.493982 5.398892 24 C 2.543265 6.132787 6.680390 4.928476 5.885575 25 C 3.989075 7.155888 7.742110 6.384726 7.345214 26 C 4.700822 8.031082 9.076297 7.346848 8.293331 27 C 6.077126 9.116274 10.127322 8.681968 9.635342 28 C 6.764194 9.414223 10.021174 9.154210 10.116626 29 C 6.302412 8.691392 8.839348 8.413465 9.367191 30 C 4.985999 7.546025 7.619318 7.027901 7.980537 31 C 8.197744 10.675961 11.285570 10.585178 11.547822 32 H 7.361106 6.708658 5.274287 4.631726 3.697840 33 H 7.418472 7.315538 2.690384 4.966927 4.657325 34 H 2.936908 2.588791 4.475320 2.435108 2.754832 35 H 6.191822 2.679669 4.498744 6.012903 6.305320 36 H 3.745140 5.611302 3.076951 3.328998 4.065005 37 H 2.444188 6.548965 8.099275 5.260866 6.108047 38 H 4.422162 8.039837 9.404649 7.197951 8.111702 39 H 6.774818 9.877834 11.140642 9.474517 10.415005 40 H 7.130231 9.172991 8.990635 9.035298 9.972279 41 H 4.923371 7.130971 6.698739 6.582940 7.508864 42 H 5.270646 6.515583 2.260385 3.356441 3.554380 43 H 4.715420 6.956770 3.797980 2.586354 2.717178 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613904 6.142412 0.000000 10 N 15.680046 14.229094 13.668386 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412542 12 C 1.322241 2.198673 1.340958 7.190853 14.595480 13 C 3.609401 2.432177 1.454939 4.901296 12.349228 14 C 4.488284 2.864761 2.437915 3.775627 11.377428 15 C 4.915902 3.692453 3.264303 3.600562 10.978870 16 C 5.555900 4.181575 4.192939 4.008591 11.112802 17 C 6.123533 5.110283 5.112430 4.808330 11.352019 18 C 6.363737 5.765516 5.467851 5.080011 11.220522 19 C 5.578534 5.239551 4.671428 5.041932 11.450279 20 C 4.687419 4.162803 3.462844 4.531844 11.493583 21 C 5.775345 4.322376 3.753823 2.410076 9.955273 22 C 7.085216 5.388961 5.041858 1.300434 8.874885 23 C 9.194637 7.251494 7.177756 2.308168 7.766555 24 C 9.301661 7.561662 7.250199 1.377874 6.863503 25 C 10.628407 8.974016 8.577672 2.459861 5.388406 26 C 11.808489 10.036389 9.746058 3.743069 4.831445 27 C 13.042413 11.337999 10.981148 4.881149 3.508997 28 C 13.212789 11.681958 11.180687 5.072637 2.595990 29 C 12.180104 10.794352 10.188604 4.225119 3.509229 30 C 10.852348 9.419871 8.847124 2.838787 4.832691 31 C 14.573933 13.090495 12.553260 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168210 33 H 2.153088 3.226285 2.128824 7.333998 14.511164 34 H 5.897456 4.200928 4.476125 4.095995 11.191090 35 H 7.402254 6.849373 6.548343 5.492609 10.938588 36 H 6.015909 4.868405 4.027416 2.570611 9.722509 37 H 10.054410 8.028791 8.069414 3.351693 7.732165 38 H 11.851320 9.951100 9.796707 4.099394 5.634642 39 H 13.955146 12.179147 11.887654 5.847077 3.488646 40 H 12.498569 11.270186 10.563902 4.858563 3.489129 41 H 10.072760 8.790658 8.116361 2.463713 5.650720 42 H 3.931999 3.305297 2.070177 4.945707 12.132615 43 H 4.146391 2.796507 2.086430 5.127210 12.455688 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622931 1.516484 0.000000 15 C 4.630260 4.123142 2.682662 1.560881 0.000000 16 C 5.026575 5.057894 3.890903 2.586399 1.481531 17 C 5.719058 5.739055 4.980644 3.820040 2.454194 18 C 6.263787 5.854433 5.294664 4.365485 2.817868 19 C 5.707062 4.907988 4.480966 3.867357 2.423161 20 C 4.783792 3.852644 3.153200 2.665936 1.471835 21 C 5.472012 4.789836 2.596755 1.469787 1.577284 22 C 6.610818 6.175824 3.881170 2.616053 2.671884 23 C 8.507180 8.406351 6.082098 4.783935 4.869877 24 C 8.797546 8.378417 6.036687 4.829442 4.723293 25 C 10.196598 9.648362 7.316128 6.184786 5.964247 26 C 11.282986 10.873943 8.500933 7.331651 7.179929 27 C 12.574874 12.065495 9.705334 8.582917 8.358572 28 C 12.881697 12.164966 9.877320 8.846301 8.505867 29 C 11.953044 11.092762 8.887775 7.932501 7.518597 30 C 10.587876 9.788087 7.558140 6.561160 6.185745 31 C 14.280694 13.503677 11.239654 10.244333 9.867913 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080371 2.872472 4.071822 4.445246 34 H 5.138996 5.499970 4.171091 2.766607 2.224232 35 H 7.326282 6.901968 6.326201 5.358624 3.800606 36 H 5.939905 4.879436 2.758617 2.181523 2.210482 37 H 9.280009 9.329196 7.023242 5.722631 5.843323 38 H 11.212590 10.991859 8.604116 7.386370 7.348659 39 H 13.428760 13.007788 10.623960 9.478303 9.295955 40 H 12.381851 11.370857 9.270642 8.414842 7.923519 41 H 9.910548 8.973172 6.840446 5.934969 5.484296 42 H 4.145062 2.665479 1.087030 2.177596 2.911983 43 H 3.901816 3.166323 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635685 3.734907 4.063562 3.637931 2.650374 22 C 3.088572 4.138872 4.660633 4.591137 3.875184 23 C 4.716143 5.576498 6.321723 6.624435 6.135230 24 C 4.820859 5.567749 6.005742 6.185723 5.770222 25 C 6.076392 6.648168 6.898180 7.102458 6.836203 26 C 7.140170 7.693578 8.057487 8.377679 8.136431 27 C 8.348479 8.798874 9.029558 9.349418 9.199772 28 C 8.633494 8.990460 8.995527 9.219189 9.149817 29 C 7.788455 8.125152 7.983415 8.086702 8.024905 30 C 6.478316 6.915325 6.869549 6.946751 6.785768 31 C 9.999513 10.284619 10.206372 10.434208 10.433341 32 H 5.545082 6.156683 6.827333 6.427623 5.617475 33 H 5.554106 6.156241 6.029416 4.912767 3.902649 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390893 4.382168 3.706145 2.727278 37 H 5.538452 6.342145 7.176927 7.585790 7.140505 38 H 7.184641 7.807593 8.355305 8.744802 8.444599 39 H 9.206322 9.654319 9.957101 10.338414 10.192653 40 H 8.290643 8.543276 8.221486 8.237867 8.248039 41 H 5.938990 6.356895 6.161908 6.097043 5.930173 42 H 4.315947 5.255399 5.274475 4.259530 2.958183 43 H 4.670287 5.864435 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020314 2.507308 1.401420 27 C 7.285647 5.975217 4.404357 3.778537 2.422136 28 C 7.450715 6.306154 5.207701 4.267532 2.792417 29 C 6.488297 5.517894 4.955753 3.765188 2.422328 30 C 5.126395 4.131513 3.774786 2.485970 1.400774 31 C 8.831520 7.726771 6.621510 5.705478 4.230375 32 H 6.297426 7.325426 9.051926 9.463194 10.891761 33 H 5.004950 6.456873 8.791498 8.601558 9.775752 34 H 2.958483 3.054348 4.257482 4.664561 6.008164 35 H 4.881887 5.286479 6.702418 6.299550 7.006696 36 H 1.085501 2.132697 4.487601 3.914778 4.949089 37 H 4.931515 3.482872 1.080120 2.213062 2.945920 38 H 6.298212 4.843579 2.718597 2.735297 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949405 6.155285 5.899379 4.635143 3.406685 41 H 4.468925 3.733060 4.043134 2.677195 2.147317 42 H 2.751394 4.143583 6.477008 6.201739 7.348511 43 H 3.087603 4.117349 6.093127 6.141659 7.420869 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915170 13.234544 13.615056 12.741041 11.366021 33 H 11.059421 12.181480 12.161596 11.015822 9.766574 34 H 6.925879 8.205611 8.662949 7.960894 6.633974 35 H 8.109388 8.965344 8.854936 7.866403 6.879961 36 H 6.272935 7.337079 7.316467 6.227062 4.935390 37 H 2.908881 4.244458 5.283870 5.315231 4.317231 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615443 9.730308 9.748844 8.657921 7.388602 43 H 8.523337 9.739243 9.983643 9.070112 7.753133 31 32 33 34 35 31 C 0.000000 32 H 15.027483 0.000000 33 H 13.451893 4.168915 0.000000 34 H 10.059057 5.528204 6.130959 0.000000 35 H 9.979477 7.856914 7.020287 4.186049 0.000000 36 H 8.635649 6.863086 4.858807 3.969499 5.130479 37 H 6.626125 9.746417 9.768508 4.951926 7.499804 38 H 4.586281 11.770458 11.275080 6.809442 8.467415 39 H 2.674206 14.048223 13.162660 8.982788 9.873048 40 H 2.674191 13.215138 11.196194 8.583210 8.042584 41 H 4.599868 10.737706 8.880603 6.245265 6.215740 42 H 11.057472 5.194264 2.568159 4.799964 6.248130 43 H 11.346124 4.809645 3.514655 4.755910 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626204 2.241144 0.000000 39 H 8.338183 4.694479 2.459336 0.000000 40 H 6.546305 6.338287 4.959182 4.301983 0.000000 41 H 4.127241 4.792609 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849674 10.701000 8.920947 43 H 3.241991 6.968882 8.559694 10.612496 9.504709 41 42 43 41 H 0.000000 42 H 6.565853 0.000000 43 H 7.118303 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277760 0.0637781 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3973674835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000023 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3275 2677. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000094 -0.000001069 2 9 0.000000103 0.000001437 -0.000000119 3 9 0.000000239 0.000001301 0.000001037 4 8 0.000000037 0.000000863 -0.000000795 5 1 0.000000149 0.000001259 -0.000000916 6 7 0.000000398 0.000002582 0.000000145 7 7 0.000000265 0.000001855 -0.000000544 8 7 0.000000235 0.000001674 -0.000000041 9 7 -0.000000049 -0.000000742 -0.000000090 10 7 -0.000000468 -0.000003714 0.000000647 11 6 0.000000314 0.000002389 -0.000000388 12 6 0.000000309 0.000002024 0.000000404 13 6 0.000000183 0.000000980 -0.000000027 14 6 0.000000127 0.000000748 -0.000000214 15 6 -0.000000028 0.000000863 0.000000188 16 6 0.000000192 0.000001066 -0.000000060 17 6 0.000000371 0.000001128 0.000000290 18 6 0.000000086 0.000001181 0.000000808 19 6 0.000000405 0.000001399 0.000001053 20 6 0.000000322 0.000000992 0.000000848 21 6 -0.000000045 0.000000254 0.000000100 22 6 -0.000000033 -0.000000188 -0.000000301 23 6 -0.000000212 -0.000000834 -0.000001009 24 6 -0.000000197 -0.000001028 -0.000000353 25 6 -0.000000270 -0.000001628 -0.000000186 26 6 -0.000000326 -0.000002007 -0.000000631 27 6 -0.000000403 -0.000002568 -0.000000370 28 6 -0.000000369 -0.000002711 0.000000229 29 6 -0.000000285 -0.000002293 0.000000628 30 6 -0.000000247 -0.000001804 0.000000399 31 6 -0.000000483 -0.000003226 0.000000481 32 1 0.000000381 0.000002812 -0.000000727 33 1 0.000000303 0.000001854 0.000000784 34 1 0.000000125 0.000001104 -0.000000591 35 1 0.000000202 0.000001170 0.000001087 36 1 0.000000045 0.000000040 0.000000436 37 1 -0.000000256 -0.000001035 -0.000001362 38 1 -0.000000365 -0.000001936 -0.000001063 39 1 -0.000000471 -0.000002882 -0.000000670 40 1 -0.000000271 -0.000002410 0.000001107 41 1 -0.000000164 -0.000001449 0.000000709 42 1 0.000000139 0.000000811 0.000000458 43 1 0.000000094 0.000000763 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.82D-11 DEPred=-2.17D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.15117607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64893 0.35107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 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0.00000 0.00000 2.65592 D73 2.74660 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25213 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11290 -0.00000 -0.00001 -0.00001 -0.00001 -0.11291 D76 3.01545 -0.00000 -0.00001 -0.00001 -0.00001 3.01544 D77 1.20665 -0.00000 -0.00001 -0.00000 -0.00001 1.20664 D78 -1.94818 -0.00000 -0.00001 -0.00000 -0.00001 -1.94819 D79 -2.73018 -0.00000 -0.00001 -0.00000 -0.00001 -2.73019 D80 0.39817 -0.00000 -0.00001 -0.00000 -0.00001 0.39817 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 0.00000 0.00000 -3.13235 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05914 0.00000 0.00000 0.00000 0.00001 -3.05914 D86 0.08376 -0.00000 0.00000 0.00000 0.00001 0.08377 D87 0.08870 -0.00000 0.00000 0.00000 0.00001 0.08870 D88 -3.05158 -0.00000 0.00000 0.00000 0.00000 -3.05157 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 -0.00000 0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.719379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646368 5.301150 7.296642 2 9 0 -1.111857 7.921401 3.842724 3 9 0 3.888656 9.620262 3.883426 4 8 0 3.115087 5.624581 4.903698 5 1 0 3.257126 5.387646 3.965587 6 7 0 5.256344 7.457107 0.950219 7 7 0 4.349498 6.053191 2.457960 8 7 0 4.951250 7.088505 3.082095 9 7 0 2.054188 7.542689 8.479313 10 7 0 -0.390766 9.413277 15.446681 11 6 0 4.555711 6.320182 1.180930 12 6 0 5.483439 7.914721 2.169784 13 6 0 4.939475 7.173647 4.534493 14 6 0 3.539707 6.927062 5.063234 15 6 0 2.419469 8.005465 4.927343 16 6 0 1.063559 7.509369 4.595186 17 6 0 0.117142 8.360187 4.154991 18 6 0 0.345666 9.791510 4.256698 19 6 0 1.633308 10.180024 4.202801 20 6 0 2.658828 9.344517 4.365253 21 6 0 3.075386 7.577886 6.296566 22 6 0 2.296040 6.917892 7.364743 23 6 0 1.008667 5.522734 8.872136 24 6 0 1.323612 6.765062 9.351146 25 6 0 0.953264 7.318337 10.667588 26 6 0 0.296697 6.535744 11.626987 27 6 0 -0.052205 7.069671 12.857095 28 6 0 0.257841 8.404615 13.144274 29 6 0 0.916801 9.196102 12.197405 30 6 0 1.260033 8.651452 10.969027 31 6 0 -0.101469 8.963287 14.419621 32 1 0 4.187684 5.672916 0.398137 33 1 0 6.011185 8.818566 2.437644 34 1 0 0.834438 6.458566 4.722434 35 1 0 -0.485737 10.427483 4.555568 36 1 0 3.702623 8.371878 6.689582 37 1 0 0.444499 4.734104 9.347989 38 1 0 0.058090 5.498483 11.419013 39 1 0 -0.559820 6.460577 13.596373 40 1 0 1.154643 10.228784 12.426634 41 1 0 1.769851 9.255007 10.227742 42 1 0 5.325962 8.148620 4.820307 43 1 0 5.584716 6.391741 4.943931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944126 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701074 5.052031 4.280259 0.977940 0.000000 6 N 7.612960 7.009717 3.892751 4.855217 4.167971 7 N 5.593328 5.935838 3.868892 2.772925 1.977160 8 N 5.646175 6.167134 2.860250 2.972004 2.558034 9 N 2.567007 5.627185 5.366913 4.194003 5.144414 10 N 9.353215 11.721666 12.331470 11.738811 12.701509 11 C 6.848696 6.463001 4.317288 4.051946 3.210960 12 C 6.916541 6.804168 2.896337 4.281135 3.816737 13 C 4.688312 6.136473 2.741174 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677578 3.695095 2.419885 2.480535 2.911979 16 C 3.537479 2.338462 3.597728 2.802922 3.116061 17 C 4.643943 1.341820 3.985707 4.126957 4.327975 18 C 5.576416 2.406877 3.566712 5.044958 5.287283 19 C 5.777147 3.573089 2.345619 4.841382 5.065564 20 C 5.095776 4.064032 1.349322 3.786294 4.021756 21 C 2.868060 4.865424 3.264346 2.399387 3.203693 22 C 1.743722 5.002540 4.686021 2.898316 3.849624 23 C 1.714043 5.961980 7.069038 4.493982 5.398893 24 C 2.543265 6.132808 6.680388 4.928475 5.885576 25 C 3.989075 7.155919 7.742108 6.384725 7.345214 26 C 4.700822 8.031115 9.076296 7.346846 8.293330 27 C 6.077126 9.116314 10.127321 8.681966 9.635341 28 C 6.764193 9.414266 10.021174 9.154209 10.116626 29 C 6.302412 8.691433 8.839349 8.413464 9.367192 30 C 4.985999 7.546060 7.619317 7.027900 7.980538 31 C 8.197744 10.676008 11.285571 10.585177 11.547822 32 H 7.361105 6.708651 5.274296 4.631726 3.697840 33 H 7.418470 7.315523 2.690377 4.966925 4.657323 34 H 2.936901 2.588791 4.475321 2.435107 2.754833 35 H 6.191821 2.679668 4.498744 6.012903 6.305320 36 H 3.745141 5.611305 3.076944 3.328997 4.065004 37 H 2.444188 6.548973 8.099272 5.260866 6.108047 38 H 4.422162 8.039867 9.404647 7.197948 8.111701 39 H 6.774817 9.877875 11.140641 9.474514 10.415004 40 H 7.130231 9.173034 8.990636 9.035297 9.972281 41 H 4.923371 7.131003 6.698738 6.582940 7.508865 42 H 5.270648 6.515582 2.260382 3.356441 3.554379 43 H 4.715424 6.956767 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142411 0.000000 10 N 15.680046 14.229094 13.668382 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412544 12 C 1.322241 2.198673 1.340958 7.190849 14.595476 13 C 3.609401 2.432177 1.454939 4.901293 12.349220 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692457 3.264303 3.600567 10.978881 16 C 5.555894 4.181577 4.192936 4.008602 11.112824 17 C 6.123521 5.110282 5.112425 4.808348 11.352058 18 C 6.363725 5.765515 5.467846 5.080031 11.220566 19 C 5.578526 5.239552 4.671425 5.041947 11.450311 20 C 4.687415 4.162807 3.462844 4.531850 11.493598 21 C 5.775343 4.322378 3.753823 2.410076 9.955273 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308168 7.766554 24 C 9.301660 7.561663 7.250198 1.377874 6.863503 25 C 10.628406 8.974017 8.577670 2.459861 5.388406 26 C 11.808487 10.036389 9.746054 3.743069 4.831445 27 C 13.042411 11.337999 10.981145 4.881149 3.508997 28 C 13.212789 11.681959 11.180684 5.072637 2.595990 29 C 12.180103 10.794354 10.188602 4.225120 3.509229 30 C 10.852348 9.419873 8.847122 2.838787 4.832691 31 C 14.573933 13.090496 12.553257 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168215 33 H 2.153088 3.226285 2.128824 7.333992 14.511157 34 H 5.897452 4.200930 4.476123 4.096004 11.191108 35 H 7.402241 6.849372 6.548338 5.492634 10.938646 36 H 6.015907 4.868406 4.027416 2.570609 9.722506 37 H 10.054409 8.028792 8.069413 3.351693 7.732164 38 H 11.851317 9.951098 9.796703 4.099394 5.634642 39 H 13.955144 12.179146 11.887650 5.847077 3.488646 40 H 12.498570 11.270188 10.563900 4.858563 3.489129 41 H 10.072761 8.790661 8.116360 2.463714 5.650720 42 H 3.931999 3.305297 2.070177 4.945703 12.132607 43 H 4.146392 2.796503 2.086430 5.127205 12.455674 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123139 2.682663 1.560882 0.000000 16 C 5.026573 5.057887 3.890902 2.586399 1.481530 17 C 5.719052 5.739044 4.980642 3.820040 2.454194 18 C 6.263781 5.854422 5.294663 4.365485 2.817868 19 C 5.707059 4.907979 4.480966 3.867358 2.423162 20 C 4.783794 3.852639 3.153200 2.665936 1.471835 21 C 5.472013 4.789834 2.596755 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507180 8.406349 6.082098 4.783935 4.869878 24 C 8.797546 8.378414 6.036684 4.829442 4.723297 25 C 10.196599 9.648359 7.316124 6.184785 5.964253 26 C 11.282986 10.873939 8.500928 7.331650 7.179935 27 C 12.574874 12.065491 9.705327 8.582915 8.358579 28 C 12.881699 12.164962 9.877313 8.846300 8.505876 29 C 11.953046 11.092759 8.887770 7.932501 7.518606 30 C 10.587878 9.788084 7.558136 6.561160 6.185752 31 C 14.280696 13.503673 11.239647 10.244332 9.867922 32 H 1.080353 3.137420 4.463948 4.874001 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445239 34 H 5.138996 5.499965 4.171090 2.766607 2.224232 35 H 7.326275 6.901956 6.326201 5.358626 3.800607 36 H 5.939905 4.879433 2.758617 2.181523 2.210482 37 H 9.280009 9.329194 7.023242 5.722631 5.843323 38 H 11.212589 10.991854 8.604110 7.386368 7.348664 39 H 13.428760 13.007784 10.623953 9.478301 9.295963 40 H 12.381854 11.370854 9.270637 8.414842 7.923529 41 H 9.910552 8.973170 6.840443 5.934969 5.484304 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063566 3.637934 2.650373 22 C 3.088576 4.138879 4.660642 4.591143 3.875185 23 C 4.716146 5.576506 6.321732 6.624441 6.135230 24 C 4.820869 5.567767 6.005761 6.185736 5.770227 25 C 6.076407 6.648193 6.898208 7.102477 6.836211 26 C 7.140185 7.693605 8.057516 8.377699 8.136439 27 C 8.348497 8.798905 9.029592 9.349441 9.199783 28 C 8.633514 8.990495 8.995566 9.219216 9.149829 29 C 7.788475 8.125185 7.983454 8.086729 8.024917 30 C 6.478333 6.915354 6.869582 6.946775 6.785779 31 C 9.999534 10.284656 10.206414 10.434237 10.433354 32 H 5.545082 6.156678 6.827328 6.427622 5.617478 33 H 5.554096 6.156227 6.029401 4.912753 3.902640 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382173 3.706148 2.727277 37 H 5.538454 6.342150 7.176933 7.585794 7.140505 38 H 7.184654 7.807616 8.355331 8.744819 8.444605 39 H 9.206339 9.654351 9.957135 10.338437 10.192663 40 H 8.290663 8.543310 8.221527 8.237896 8.248052 41 H 5.939006 6.356922 6.161940 6.097066 5.930183 42 H 4.315947 5.255399 5.274475 4.259531 2.958184 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705478 4.230375 32 H 6.297427 7.325427 9.051926 9.463195 10.891763 33 H 5.004946 6.456870 8.791495 8.601553 9.775747 34 H 2.958482 3.054351 4.257484 4.664569 6.008176 35 H 4.881893 5.286490 6.702430 6.299575 7.006732 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482872 1.080120 2.213062 2.945920 38 H 6.298211 4.843579 2.718597 2.735296 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949406 6.155285 5.899379 4.635143 3.406685 41 H 4.468926 3.733061 4.043134 2.677196 2.147317 42 H 2.751394 4.143582 6.477008 6.201736 7.348506 43 H 3.087604 4.117348 6.093127 6.141654 7.420861 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915172 13.234547 13.615061 12.741046 11.366025 33 H 11.059415 12.181473 12.161589 11.015816 9.766568 34 H 6.925891 8.205626 8.662965 7.960909 6.633988 35 H 8.109427 8.965389 8.854986 7.866453 6.880004 36 H 6.272933 7.337077 7.316465 6.227059 4.935388 37 H 2.908881 4.244457 5.283870 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615437 9.730301 9.748837 8.657915 7.388597 43 H 8.523327 9.739232 9.983631 9.070102 7.753125 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059074 5.528205 6.130952 0.000000 35 H 9.979532 7.856908 7.020271 4.186049 0.000000 36 H 8.635646 6.863087 4.858803 3.969499 5.130487 37 H 6.626124 9.746418 9.768505 4.951927 7.499814 38 H 4.586281 11.770459 11.275074 6.809453 8.467448 39 H 2.674206 14.048226 13.162653 8.982803 9.873094 40 H 2.674191 13.215144 11.196189 8.583226 8.042637 41 H 4.599868 10.737711 8.880598 6.245278 6.215781 42 H 11.057464 5.194264 2.568160 4.799963 6.248132 43 H 11.346111 4.809642 3.514659 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626202 2.241145 0.000000 39 H 8.338180 4.694479 2.459336 0.000000 40 H 6.546302 6.338287 4.959182 4.301983 0.000000 41 H 4.127239 4.792608 4.296595 4.958213 2.482307 42 H 2.485812 7.482479 8.849668 10.700993 8.920941 43 H 3.241992 6.968882 8.559685 10.612484 9.504698 41 42 43 41 H 0.000000 42 H 6.565849 0.000000 43 H 7.118297 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969388247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000016 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000085 -0.000000170 -0.000001020 2 9 0.000000233 0.000001479 -0.000000036 3 9 0.000000250 0.000001288 0.000000991 4 8 0.000000073 0.000000846 -0.000000808 5 1 0.000000113 0.000001272 -0.000000910 6 7 0.000000386 0.000002543 0.000000120 7 7 0.000000230 0.000001943 -0.000000537 8 7 0.000000251 0.000001591 -0.000000032 9 7 -0.000000141 -0.000000671 -0.000000027 10 7 -0.000000519 -0.000003697 0.000000593 11 6 0.000000317 0.000002475 -0.000000411 12 6 0.000000333 0.000001963 0.000000370 13 6 0.000000158 0.000000959 -0.000000008 14 6 0.000000089 0.000000802 -0.000000194 15 6 0.000000175 0.000000846 0.000000180 16 6 0.000000155 0.000001066 -0.000000140 17 6 0.000000159 0.000001273 0.000000180 18 6 0.000000215 0.000001228 0.000000894 19 6 0.000000272 0.000001239 0.000001128 20 6 0.000000220 0.000001088 0.000000795 21 6 0.000000055 0.000000248 0.000000076 22 6 -0.000000046 -0.000000208 -0.000000297 23 6 -0.000000172 -0.000000848 -0.000000983 24 6 -0.000000198 -0.000001052 -0.000000410 25 6 -0.000000250 -0.000001628 -0.000000190 26 6 -0.000000325 -0.000002025 -0.000000610 27 6 -0.000000439 -0.000002687 -0.000000423 28 6 -0.000000371 -0.000002725 0.000000158 29 6 -0.000000240 -0.000002238 0.000000535 30 6 -0.000000220 -0.000001799 0.000000399 31 6 -0.000000487 -0.000003176 0.000000681 32 1 0.000000356 0.000002823 -0.000000718 33 1 0.000000343 0.000001855 0.000000796 34 1 0.000000110 0.000000996 -0.000000589 35 1 0.000000252 0.000001113 0.000001097 36 1 0.000000042 0.000000049 0.000000448 37 1 -0.000000239 -0.000001020 -0.000001375 38 1 -0.000000359 -0.000001916 -0.000001052 39 1 -0.000000487 -0.000002869 -0.000000659 40 1 -0.000000285 -0.000002394 0.000001118 41 1 -0.000000163 -0.000001458 0.000000723 42 1 0.000000153 0.000000824 0.000000454 43 1 0.000000087 0.000000771 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000035 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.82D-11 DEPred=-8.72D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.91070539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65801605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00000 0.00000 2.03199 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 0.00000 0.00000 0.00000 0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 0.00000 0.00000 0.00000 0.00000 2.01747 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 -0.00000 0.00000 0.00000 0.00000 2.18092 A40 2.15348 0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12905 A43 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A44 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00001 -0.00001 2.12847 A47 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94948 A49 1.99286 -0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 -0.00000 0.00000 0.00000 0.00000 2.25100 A55 1.99651 0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13156 -0.00000 0.00000 0.00001 0.00001 3.13157 D5 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0.00001 0.00001 2.30579 D24 0.15252 0.00000 0.00000 0.00001 0.00001 0.15253 D25 -1.92445 0.00000 0.00000 0.00001 0.00001 -1.92444 D26 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D27 -3.13535 -0.00000 0.00000 -0.00000 -0.00000 -3.13535 D28 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D29 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D30 1.20775 0.00000 0.00000 0.00000 0.00000 1.20775 D31 -1.29209 0.00000 0.00000 0.00000 0.00000 -1.29209 D32 -2.59617 0.00000 0.00000 0.00000 0.00000 -2.59617 D33 -2.96645 0.00000 0.00000 0.00000 0.00000 -2.96645 D34 0.81689 0.00000 0.00000 0.00000 0.00000 0.81689 D35 -0.48719 0.00000 0.00000 0.00000 0.00000 -0.48718 D36 -0.86418 0.00000 0.00000 0.00000 0.00000 -0.86418 D37 2.91917 0.00000 0.00000 0.00000 0.00000 2.91917 D38 1.61509 0.00000 0.00000 0.00000 0.00000 1.61509 D39 -0.03995 0.00000 0.00000 0.00001 0.00001 -0.03994 D40 -2.56014 0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 0.00000 0.00000 0.00001 0.00001 2.45099 D42 -0.06921 -0.00000 0.00000 -0.00000 -0.00000 -0.06921 D43 0.07406 -0.00000 0.00000 -0.00001 -0.00001 0.07405 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 -0.00001 -0.00001 -2.39731 D46 0.19807 0.00000 0.00000 -0.00000 -0.00000 0.19807 D47 -2.87019 -0.00000 0.00000 -0.00001 -0.00001 -2.87020 D48 0.28648 -0.00000 0.00000 -0.00001 -0.00001 0.28647 D49 -0.28117 -0.00000 0.00000 -0.00000 -0.00000 -0.28118 D50 2.87549 0.00000 0.00000 0.00000 0.00000 2.87549 D51 2.29927 -0.00000 0.00000 -0.00001 -0.00001 2.29926 D52 -0.82725 -0.00000 0.00000 -0.00001 -0.00001 -0.82725 D53 0.06233 0.00000 0.00000 0.00001 0.00001 0.06235 D54 3.06664 0.00000 0.00000 0.00001 0.00001 3.06665 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48406 D56 0.52024 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22965 0.00000 0.00000 0.00001 0.00001 1.22966 D58 -2.04923 0.00000 0.00000 0.00001 0.00001 -2.04922 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20643 D60 -2.55847 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00001 -0.00001 2.32194 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 -0.00000 -0.00000 2.74660 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11291 0.00000 0.00000 0.00004 0.00004 -0.11287 D76 3.01544 0.00000 0.00000 0.00004 0.00004 3.01549 D77 1.20664 0.00000 0.00000 0.00004 0.00004 1.20668 D78 -1.94819 0.00000 0.00000 0.00004 0.00004 -1.94815 D79 -2.73019 0.00000 0.00000 0.00003 0.00003 -2.73016 D80 0.39817 0.00000 0.00000 0.00004 0.00004 0.39820 D81 0.00819 -0.00000 0.00000 -0.00001 -0.00001 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.13235 0.00000 0.00000 -0.00002 -0.00002 -3.13237 D84 0.00325 -0.00000 0.00000 -0.00001 -0.00001 0.00323 D85 -3.05914 -0.00000 0.00000 -0.00014 -0.00014 -3.05927 D86 0.08377 -0.00000 0.00000 -0.00013 -0.00013 0.08364 D87 0.08870 -0.00000 0.00000 -0.00014 -0.00014 0.08857 D88 -3.05157 0.00000 0.00000 -0.00014 -0.00014 -3.05171 D89 -3.13539 0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 0.00000 0.00000 -0.00001 -0.00001 0.01189 D91 0.00489 0.00000 0.00000 -0.00001 -0.00001 0.00489 D92 -3.13100 -0.00000 0.00000 -0.00002 -0.00002 -3.13101 D93 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D100 -0.00538 0.00000 0.00000 0.00001 0.00001 -0.00537 D101 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00001 0.00001 3.13784 D104 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.959286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646477 5.301106 7.296677 2 9 0 -1.111870 7.921362 3.842826 3 9 0 3.888628 9.620265 3.883413 4 8 0 3.115124 5.624572 4.903698 5 1 0 3.257144 5.387645 3.965581 6 7 0 5.256298 7.457137 0.950188 7 7 0 4.349478 6.053213 2.457937 8 7 0 4.951239 7.088525 3.082067 9 7 0 2.054211 7.542680 8.479311 10 7 0 -0.390853 9.413329 15.446622 11 6 0 4.555670 6.320211 1.180904 12 6 0 5.483412 7.914745 2.169751 13 6 0 4.939488 7.173661 4.534466 14 6 0 3.539731 6.927058 5.063230 15 6 0 2.419481 8.005450 4.927358 16 6 0 1.063568 7.509343 4.595230 17 6 0 0.117133 8.360156 4.155064 18 6 0 0.345647 9.791481 4.256775 19 6 0 1.633285 10.180007 4.202850 20 6 0 2.658814 9.344507 4.365271 21 6 0 3.075424 7.577873 6.296572 22 6 0 2.296093 6.917872 7.364754 23 6 0 1.008759 5.522696 8.872163 24 6 0 1.323653 6.765045 9.351152 25 6 0 0.953274 7.318334 10.667580 26 6 0 0.296582 6.535787 11.626930 27 6 0 -0.052344 7.069727 12.857026 28 6 0 0.257801 8.404641 13.144241 29 6 0 0.916882 9.196084 12.197419 30 6 0 1.260138 8.651420 10.969053 31 6 0 -0.101535 8.963327 14.419574 32 1 0 4.187630 5.672948 0.398115 33 1 0 6.011161 8.818590 2.437606 34 1 0 0.834460 6.458538 4.722478 35 1 0 -0.485755 10.427443 4.555669 36 1 0 3.702658 8.371872 6.689581 37 1 0 0.444626 4.734049 9.348029 38 1 0 0.057884 5.498552 11.418926 39 1 0 -0.560057 6.460669 13.596265 40 1 0 1.154799 10.228743 12.426675 41 1 0 1.770048 9.254941 10.227805 42 1 0 5.325969 8.148637 4.820277 43 1 0 5.584745 6.391761 4.943890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138415 0.000000 3 F 5.944135 5.281373 0.000000 4 O 2.826288 4.926273 4.195813 0.000000 5 H 3.701072 5.052038 4.280257 0.977940 0.000000 6 N 7.612963 7.009738 3.892743 4.855220 4.167975 7 N 5.593324 5.935842 3.868879 2.772924 1.977161 8 N 5.646171 6.167144 2.860246 2.972005 2.558036 9 N 2.567007 5.627118 5.366910 4.194006 5.144413 10 N 9.353219 11.721515 12.331447 11.738816 12.701509 11 C 6.848697 6.463012 4.317274 4.051947 3.210961 12 C 6.916542 6.804188 2.896337 4.281138 3.816741 13 C 4.688304 6.136478 2.741176 2.421634 2.518683 14 C 3.349092 4.910746 2.960922 1.379207 1.911670 15 C 3.677592 3.695095 2.419884 2.480536 2.911975 16 C 3.537501 2.338462 3.597727 2.802926 3.116061 17 C 4.643965 1.341820 3.985706 4.126962 4.327979 18 C 5.576434 2.406877 3.566711 5.044961 5.287285 19 C 5.777163 3.573090 2.345619 4.841386 5.065566 20 C 5.095788 4.064032 1.349323 3.786296 4.021755 21 C 2.868061 4.865418 3.264353 2.399387 3.203692 22 C 1.743723 5.002518 4.686025 2.898316 3.849623 23 C 1.714043 5.961954 7.069042 4.493982 5.398891 24 C 2.543266 6.132740 6.680385 4.928478 5.885575 25 C 3.989076 7.155818 7.742100 6.384729 7.345214 26 C 4.700824 8.030930 9.076280 7.346860 8.293336 27 C 6.077129 9.116122 10.127301 8.681978 9.635346 28 C 6.764197 9.414132 10.021157 9.154214 10.116626 29 C 6.302415 8.691373 8.839338 8.413461 9.367186 30 C 4.986001 7.546027 7.619312 7.027895 7.980531 31 C 8.197748 10.675864 11.285551 10.585182 11.547822 32 H 7.361106 6.708659 5.274279 4.631726 3.697840 33 H 7.418472 7.315547 2.690387 4.966929 4.657327 34 H 2.936923 2.588792 4.475320 2.435111 2.754833 35 H 6.191839 2.679666 4.498744 6.012905 6.305321 36 H 3.745137 5.611297 3.076954 3.328998 4.065005 37 H 2.444186 6.548962 8.099277 5.260862 6.108043 38 H 4.422166 8.039628 9.404630 7.197972 8.111715 39 H 6.774821 9.877636 11.140617 9.474531 10.415012 40 H 7.130233 9.173017 8.990628 9.035289 9.972271 41 H 4.923372 7.131047 6.698742 6.582926 7.508853 42 H 5.270640 6.515584 2.260387 3.356441 3.554380 43 H 4.715410 6.956772 3.797981 2.586353 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613902 6.142415 0.000000 10 N 15.680039 14.229092 13.668390 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811432 15.412533 12 C 1.322241 2.198673 1.340958 7.190855 14.595480 13 C 3.609401 2.432177 1.454939 4.901306 12.349243 14 C 4.488285 2.864759 2.437915 3.775628 11.377428 15 C 4.915899 3.692446 3.264299 3.600548 10.978844 16 C 5.555901 4.181571 4.192939 4.008562 11.112751 17 C 6.123536 5.110281 5.112431 4.808289 11.351939 18 C 6.363738 5.765512 5.467850 5.079970 11.220433 19 C 5.578535 5.239548 4.671428 5.041904 11.450212 20 C 4.687417 4.162797 3.462842 4.531826 11.493544 21 C 5.775345 4.322374 3.753822 2.410076 9.955270 22 C 7.085216 5.388959 5.041858 1.300434 8.874884 23 C 9.194637 7.251493 7.177756 2.308168 7.766560 24 C 9.301660 7.561662 7.250203 1.377874 6.863505 25 C 10.628405 8.974016 8.577677 2.459860 5.388407 26 C 11.808492 10.036397 9.746078 3.743073 4.831445 27 C 13.042413 11.338006 10.981166 4.881152 3.508998 28 C 13.212784 11.681957 11.180691 5.072636 2.595990 29 C 12.180093 10.794343 10.188595 4.225114 3.509229 30 C 10.852339 9.419861 8.847113 2.838780 4.832691 31 C 14.573927 13.090494 12.553265 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564643 16.168195 33 H 2.153087 3.226285 2.128823 7.334002 14.511168 34 H 5.897459 4.200926 4.476126 4.095967 11.191044 35 H 7.402256 6.849369 6.548342 5.492563 10.938478 36 H 6.015910 4.868404 4.027417 2.570617 9.722512 37 H 10.054409 8.028787 8.069411 3.351693 7.732175 38 H 11.851331 9.951118 9.796742 4.099404 5.634641 39 H 13.955150 12.179159 11.887680 5.847082 3.488646 40 H 12.498553 11.270171 10.563882 4.858555 3.489129 41 H 10.072746 8.790640 8.116335 2.463700 5.650720 42 H 3.931999 3.305297 2.070177 4.945717 12.132630 43 H 4.146391 2.796508 2.086431 5.127230 12.455723 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622932 1.516484 0.000000 15 C 4.630254 4.123141 2.682661 1.560881 0.000000 16 C 5.026572 5.057896 3.890904 2.586400 1.481530 17 C 5.719057 5.739060 4.980646 3.820041 2.454193 18 C 6.263784 5.854437 5.294664 4.365485 2.817867 19 C 5.707059 4.907992 4.480968 3.867360 2.423163 20 C 4.783787 3.852645 3.153200 2.665937 1.471834 21 C 5.472010 4.789837 2.596756 1.469787 1.577285 22 C 6.610816 6.175825 3.881173 2.616054 2.671881 23 C 8.507178 8.406352 6.082100 4.783934 4.869876 24 C 8.797543 8.378420 6.036696 4.829444 4.723282 25 C 10.196593 9.648365 7.316141 6.184787 5.964230 26 C 11.282985 10.873958 8.500971 7.331662 7.179894 27 C 12.574871 12.065508 9.705369 8.582925 8.358536 28 C 12.881691 12.164968 9.877334 8.846302 8.505844 29 C 11.953033 11.092752 8.887767 7.932494 7.518590 30 C 10.587867 9.788077 7.558128 6.561152 6.185744 31 C 14.280686 13.503678 11.239670 10.244334 9.867888 32 H 1.080353 3.137419 4.463948 4.873999 5.392677 33 H 3.152722 1.080371 2.872472 4.071824 4.445247 34 H 5.138996 5.499973 4.171092 2.766607 2.224232 35 H 7.326279 6.901972 6.326201 5.358624 3.800606 36 H 5.939904 4.879437 2.758619 2.181524 2.210483 37 H 9.280006 9.329194 7.023239 5.722628 5.843325 38 H 11.212595 10.991887 8.604176 7.386390 7.348614 39 H 13.428759 13.007808 10.624009 9.478316 9.295910 40 H 12.381837 11.370838 9.270618 8.414828 7.923522 41 H 9.910537 8.973150 6.840408 5.934951 5.484316 42 H 4.145062 2.665480 1.087030 2.177596 2.911982 43 H 3.901817 3.166322 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369148 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635683 3.734904 4.063558 3.637930 2.650374 22 C 3.088563 4.138860 4.660622 4.591131 3.875181 23 C 4.716135 5.576486 6.321712 6.624430 6.135226 24 C 4.820832 5.567711 6.005704 6.185698 5.770207 25 C 6.076354 6.648111 6.898121 7.102416 6.836179 26 C 7.140090 7.693459 8.057365 8.377594 8.136384 27 C 8.348401 8.798754 9.029432 9.349328 9.199723 28 C 8.633448 8.990388 8.995448 9.219130 9.149783 29 C 7.788446 8.125137 7.983397 8.086685 8.024892 30 C 6.478318 6.915326 6.869549 6.946749 6.785765 31 C 9.999464 10.284541 10.206287 10.434144 10.433304 32 H 5.545078 6.156680 6.827328 6.427618 5.617468 33 H 5.554110 6.156248 6.029422 4.912773 3.902653 34 H 1.082993 2.110135 3.400636 3.841545 3.432883 35 H 3.304130 2.190351 1.088585 2.162414 3.331264 36 H 3.477795 4.390889 4.382163 3.706142 2.727278 37 H 5.538452 6.342144 7.176927 7.585792 7.140506 38 H 7.184533 7.807431 8.355145 8.744693 8.444540 39 H 9.206222 9.654166 9.956941 10.338301 10.192591 40 H 8.290657 8.543296 8.221507 8.237877 8.248040 41 H 5.939034 6.356961 6.161979 6.097092 5.930196 42 H 4.315947 5.255400 5.274474 4.259530 2.958183 43 H 4.670288 5.864436 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100871 4.723365 3.020313 2.507309 1.401420 27 C 7.285650 5.975220 4.404359 3.778538 2.422137 28 C 7.450713 6.306154 5.207705 4.267533 2.792418 29 C 6.488290 5.517890 4.955759 3.765188 2.422328 30 C 5.126387 4.131508 3.774791 2.485970 1.400774 31 C 8.831518 7.726770 6.621515 5.705480 4.230376 32 H 6.297423 7.325423 9.051922 9.463188 10.891752 33 H 5.004951 6.456876 8.791499 8.601563 9.775758 34 H 2.958480 3.054338 4.257472 4.664535 6.008128 35 H 4.881884 5.286466 6.702405 6.299506 7.006626 36 H 1.085501 2.132698 4.487601 3.914782 4.949094 37 H 4.931514 3.482871 1.080120 2.213063 2.945924 38 H 6.298225 4.843589 2.718593 2.735300 2.162834 39 H 8.231063 6.870106 5.065384 4.654245 3.406312 40 H 6.949394 6.155278 5.899386 4.635143 3.406685 41 H 4.468910 3.733051 4.043140 2.677194 2.147317 42 H 2.751394 4.143585 6.477009 6.201748 7.348524 43 H 3.087604 4.117355 6.093132 6.141678 7.420895 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915160 13.234532 13.615045 12.741030 11.366013 33 H 11.059442 12.181498 12.161600 11.015812 9.766562 34 H 6.925803 8.205537 8.662906 7.960885 6.633976 35 H 8.109240 8.965189 8.854839 7.866383 6.879963 36 H 6.272956 7.337097 7.316471 6.227050 4.935376 37 H 2.908878 4.244459 5.283879 5.315243 4.317242 38 H 1.084481 2.132808 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083372 42 H 8.615483 9.730345 9.748858 8.657910 7.388587 43 H 8.523405 9.739308 9.983675 9.070107 7.753120 31 32 33 34 35 31 C 0.000000 32 H 15.027470 0.000000 33 H 13.451897 4.168915 0.000000 34 H 10.059012 5.528202 6.130963 0.000000 35 H 9.979373 7.856909 7.020293 4.186049 0.000000 36 H 8.635653 6.863085 4.858809 3.969496 5.130474 37 H 6.626134 9.746414 9.768507 4.951924 7.499804 38 H 4.586280 11.770450 11.275117 6.809336 8.467219 39 H 2.674206 14.048211 13.162688 8.982694 9.872851 40 H 2.674191 13.215127 11.196172 8.583222 8.042613 41 H 4.599869 10.737699 8.880576 6.245304 6.215829 42 H 11.057487 5.194263 2.568160 4.799964 6.248129 43 H 11.346159 4.809646 3.514653 4.755911 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626239 2.241127 0.000000 39 H 8.338209 4.694478 2.459334 0.000000 40 H 6.546282 6.338302 4.959181 4.301982 0.000000 41 H 4.127205 4.792621 4.296596 4.958213 2.482307 42 H 2.485813 7.482477 8.849736 10.701051 8.920918 43 H 3.241994 6.968879 8.559796 10.612584 9.504679 41 42 43 41 H 0.000000 42 H 6.565808 0.000000 43 H 7.118249 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277772 0.0637782 0.0619036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3985106651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000140 -0.000094 0.000064 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1187 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000000 -0.000001012 2 9 0.000000050 0.000001369 -0.000000136 3 9 0.000000244 0.000001243 0.000001129 4 8 -0.000000060 0.000000959 -0.000000945 5 1 0.000000143 0.000001267 -0.000000849 6 7 0.000000332 0.000002457 0.000000093 7 7 0.000000256 0.000001942 -0.000000487 8 7 0.000000294 0.000001571 -0.000000212 9 7 0.000000080 -0.000000770 -0.000000094 10 7 -0.000000501 -0.000003757 0.000000645 11 6 0.000000287 0.000002316 -0.000000479 12 6 0.000000313 0.000002160 0.000000700 13 6 0.000000020 0.000001013 0.000000060 14 6 0.000000343 0.000000833 -0.000000263 15 6 -0.000000007 0.000000709 0.000000542 16 6 0.000000151 0.000001063 -0.000000092 17 6 0.000000512 0.000001371 0.000000200 18 6 0.000000153 0.000001318 0.000000940 19 6 0.000000194 0.000000841 0.000001155 20 6 0.000000398 0.000001338 0.000000464 21 6 -0.000000165 0.000000307 -0.000000010 22 6 0.000000023 -0.000000199 -0.000000405 23 6 -0.000000302 -0.000000830 -0.000000846 24 6 -0.000000297 -0.000001137 -0.000000465 25 6 -0.000000291 -0.000001631 -0.000000136 26 6 -0.000000381 -0.000002049 -0.000000528 27 6 -0.000000363 -0.000002426 -0.000000329 28 6 -0.000000418 -0.000002789 0.000000224 29 6 -0.000000341 -0.000002308 0.000000770 30 6 -0.000000245 -0.000001687 0.000000431 31 6 -0.000000353 -0.000003208 0.000000273 32 1 0.000000392 0.000002812 -0.000000734 33 1 0.000000343 0.000001864 0.000000764 34 1 0.000000119 0.000000999 -0.000000573 35 1 0.000000275 0.000001178 0.000001049 36 1 0.000000061 0.000000023 0.000000401 37 1 -0.000000275 -0.000001087 -0.000001392 38 1 -0.000000352 -0.000001962 -0.000001083 39 1 -0.000000453 -0.000002897 -0.000000710 40 1 -0.000000270 -0.000002417 0.000001069 41 1 -0.000000171 -0.000001423 0.000000729 42 1 0.000000174 0.000000836 0.000000449 43 1 0.000000096 0.000000784 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003757 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000062 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= 8.00D-11 DEPred=-1.96D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 2.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.66172003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34987 0.65013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 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0.00001 0.00000 0.00001 0.01190 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00001 0.00000 0.00001 -3.13100 D93 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 -0.00001 -0.00000 -0.00001 3.13348 D100 -0.00537 -0.00000 -0.00001 -0.00000 -0.00001 -0.00538 D101 -0.00104 0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.336533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646420 5.301128 7.296657 2 9 0 -1.111864 7.921396 3.842784 3 9 0 3.888647 9.620260 3.883414 4 8 0 3.115100 5.624576 4.903695 5 1 0 3.257128 5.387646 3.965580 6 7 0 5.256325 7.457116 0.950203 7 7 0 4.349483 6.053200 2.457947 8 7 0 4.951245 7.088510 3.082080 9 7 0 2.054201 7.542683 8.479312 10 7 0 -0.390818 9.413302 15.446648 11 6 0 4.555688 6.320194 1.180915 12 6 0 5.483431 7.914725 2.169767 13 6 0 4.939482 7.173649 4.534478 14 6 0 3.539718 6.927059 5.063230 15 6 0 2.419478 8.005459 4.927351 16 6 0 1.063564 7.509362 4.595210 17 6 0 0.117139 8.360182 4.155035 18 6 0 0.345663 9.791505 4.256748 19 6 0 1.633304 10.180019 4.202832 20 6 0 2.658827 9.344513 4.365263 21 6 0 3.075407 7.577878 6.296569 22 6 0 2.296067 6.917881 7.364748 23 6 0 1.008710 5.522716 8.872148 24 6 0 1.323633 6.765053 9.351148 25 6 0 0.953268 7.318335 10.667583 26 6 0 0.296662 6.535758 11.626966 27 6 0 -0.052255 7.069691 12.857068 28 6 0 0.257817 8.404627 13.144256 29 6 0 0.916817 9.196100 12.197401 30 6 0 1.260062 8.651443 10.969030 31 6 0 -0.101508 8.963307 14.419594 32 1 0 4.187651 5.672933 0.398123 33 1 0 6.011184 8.818567 2.437625 34 1 0 0.834447 6.458559 4.722455 35 1 0 -0.485736 10.427475 4.555636 36 1 0 3.702646 8.371871 6.689582 37 1 0 0.444556 4.734079 9.348006 38 1 0 0.058029 5.498503 11.418985 39 1 0 -0.559901 6.460609 13.596333 40 1 0 1.154677 10.228776 12.426636 41 1 0 1.769910 9.254987 10.227756 42 1 0 5.325968 8.148622 4.820291 43 1 0 5.584728 6.391745 4.943910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138402 0.000000 3 F 5.944132 5.281373 0.000000 4 O 2.826289 4.926271 4.195811 0.000000 5 H 3.701073 5.052036 4.280255 0.977940 0.000000 6 N 7.612962 7.009737 3.892745 4.855218 4.167973 7 N 5.593325 5.935844 3.868881 2.772923 1.977159 8 N 5.646173 6.167144 2.860247 2.972004 2.558035 9 N 2.567007 5.627147 5.366916 4.194005 5.144413 10 N 9.353216 11.721576 12.331465 11.738814 12.701509 11 C 6.848697 6.463013 4.317277 4.051946 3.210960 12 C 6.916542 6.804186 2.896338 4.281137 3.816739 13 C 4.688307 6.136477 2.741176 2.421634 2.518683 14 C 3.349093 4.910745 2.960921 1.379207 1.911670 15 C 3.677585 3.695095 2.419885 2.480535 2.911976 16 C 3.537490 2.338462 3.597726 2.802924 3.116061 17 C 4.643953 1.341820 3.985705 4.126960 4.327978 18 C 5.576424 2.406877 3.566712 5.044960 5.287285 19 C 5.777153 3.573088 2.345619 4.841383 5.065563 20 C 5.095783 4.064032 1.349322 3.786294 4.021754 21 C 2.868060 4.865419 3.264353 2.399387 3.203692 22 C 1.743723 5.002526 4.686027 2.898316 3.849623 23 C 1.714043 5.961963 7.069043 4.493982 5.398892 24 C 2.543266 6.132769 6.680391 4.928477 5.885575 25 C 3.989075 7.155860 7.742109 6.384727 7.345214 26 C 4.700822 8.031029 9.076294 7.346852 8.293332 27 C 6.077127 9.116221 10.127318 8.681972 9.635343 28 C 6.764194 9.414186 10.021171 9.154212 10.116626 29 C 6.302413 8.691377 8.839348 8.413464 9.367190 30 C 4.986000 7.546017 7.619318 7.027899 7.980535 31 C 8.197745 10.675922 11.285567 10.585180 11.547822 32 H 7.361105 6.708662 5.274282 4.631726 3.697839 33 H 7.418472 7.315545 2.690387 4.966928 4.657326 34 H 2.936913 2.588792 4.475319 2.435109 2.754832 35 H 6.191827 2.679669 4.498744 6.012903 6.305321 36 H 3.745139 5.611300 3.076955 3.328998 4.065005 37 H 2.444187 6.548962 8.099277 5.260864 6.108045 38 H 4.422163 8.039769 9.404645 7.197957 8.111706 39 H 6.774818 9.877767 11.140636 9.474521 10.415007 40 H 7.130232 9.172989 8.990635 9.035295 9.972277 41 H 4.923372 7.130986 6.698742 6.582936 7.508861 42 H 5.270644 6.515584 2.260386 3.356441 3.554380 43 H 4.715415 6.956771 3.797980 2.586354 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613903 6.142414 0.000000 10 N 15.680045 14.229093 13.668388 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412540 12 C 1.322241 2.198673 1.340958 7.190854 14.595482 13 C 3.609401 2.432177 1.454939 4.901300 12.349234 14 C 4.488285 2.864760 2.437915 3.775628 11.377429 15 C 4.915902 3.692451 3.264302 3.600557 10.978861 16 C 5.555903 4.181574 4.192940 4.008580 11.112782 17 C 6.123537 5.110284 5.112432 4.808314 11.351987 18 C 6.363742 5.765516 5.467853 5.079995 11.220486 19 C 5.578537 5.239550 4.671429 5.041921 11.450254 20 C 4.687419 4.162801 3.462844 4.531838 11.493571 21 C 5.775346 4.322376 3.753823 2.410076 9.955272 22 C 7.085217 5.388960 5.041858 1.300434 8.874885 23 C 9.194637 7.251493 7.177756 2.308168 7.766556 24 C 9.301662 7.561662 7.250201 1.377874 6.863504 25 C 10.628407 8.974016 8.577674 2.459861 5.388406 26 C 11.808491 10.036391 9.746064 3.743070 4.831445 27 C 13.042413 11.338001 10.981154 4.881150 3.508998 28 C 13.212789 11.681958 11.180689 5.072637 2.595990 29 C 12.180101 10.794350 10.188603 4.225118 3.509229 30 C 10.852347 9.419868 8.847122 2.838785 4.832691 31 C 14.573932 13.090495 12.553263 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564647 16.168205 33 H 2.153088 3.226285 2.128824 7.334001 14.511168 34 H 5.897459 4.200928 4.476126 4.095985 11.191072 35 H 7.402259 6.849373 6.548345 5.492589 10.938542 36 H 6.015910 4.868405 4.027417 2.570614 9.722512 37 H 10.054410 8.028789 8.069413 3.351693 7.732168 38 H 11.851323 9.951104 9.796718 4.099397 5.634641 39 H 13.955147 12.179150 11.887662 5.847079 3.488646 40 H 12.498566 11.270181 10.563898 4.858561 3.489129 41 H 10.072757 8.790653 8.116355 2.463710 5.650720 42 H 3.931999 3.305297 2.070177 4.945710 12.132622 43 H 4.146391 2.796508 2.086430 5.127217 12.455701 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622932 1.516484 0.000000 15 C 4.630259 4.123144 2.682662 1.560881 0.000000 16 C 5.026575 5.057897 3.890904 2.586399 1.481531 17 C 5.719060 5.739060 4.980645 3.820041 2.454194 18 C 6.263789 5.854438 5.294664 4.365484 2.817868 19 C 5.707062 4.907992 4.480966 3.867357 2.423161 20 C 4.783791 3.852646 3.153200 2.665936 1.471835 21 C 5.472012 4.789837 2.596755 1.469787 1.577284 22 C 6.610818 6.175825 3.881171 2.616054 2.671883 23 C 8.507179 8.406352 6.082099 4.783935 4.869877 24 C 8.797545 8.378419 6.036690 4.829443 4.723289 25 C 10.196596 9.648364 7.316133 6.184787 5.964240 26 C 11.282986 10.873948 8.500945 7.331655 7.179917 27 C 12.574873 12.065500 9.705346 8.582920 8.358560 28 C 12.881695 12.164968 9.877325 8.846302 8.505858 29 C 11.953041 11.092760 8.887774 7.932500 7.518593 30 C 10.587873 9.788085 7.558138 6.561158 6.185743 31 C 14.280692 13.503679 11.239661 10.244334 9.867903 32 H 1.080353 3.137420 4.463948 4.874000 5.392683 33 H 3.152722 1.080371 2.872472 4.071824 4.445248 34 H 5.138997 5.499972 4.171091 2.766607 2.224232 35 H 7.326285 6.901973 6.326201 5.358624 3.800605 36 H 5.939905 4.879437 2.758617 2.181524 2.210482 37 H 9.280008 9.329195 7.023241 5.722630 5.843323 38 H 11.212591 10.991868 8.604134 7.386376 7.348645 39 H 13.428760 13.007795 10.623976 9.478307 9.295940 40 H 12.381847 11.370853 9.270637 8.414838 7.923518 41 H 9.910545 8.973167 6.840436 5.934964 5.484301 42 H 4.145062 2.665479 1.087030 2.177596 2.911982 43 H 3.901817 3.166322 1.093321 2.117278 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635684 3.734906 4.063560 3.637930 2.650374 22 C 3.088568 4.138867 4.660628 4.591134 3.875183 23 C 4.716140 5.576493 6.321718 6.624432 6.135229 24 C 4.820849 5.567734 6.005727 6.185713 5.770217 25 C 6.076378 6.648146 6.898156 7.102442 6.836195 26 C 7.140143 7.693537 8.057445 8.377650 8.136416 27 C 8.348452 8.798832 9.029513 9.349387 9.199757 28 C 8.633476 8.990431 8.995496 9.219167 9.149806 29 C 7.788448 8.125140 7.983401 8.086692 8.024900 30 C 6.478313 6.915319 6.869541 6.946746 6.785766 31 C 9.999494 10.284588 10.206338 10.434184 10.433329 32 H 5.545082 6.156684 6.827334 6.427622 5.617473 33 H 5.554110 6.156247 6.029423 4.912773 3.902653 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477796 4.390891 4.382165 3.706143 2.727279 37 H 5.538451 6.342142 7.176925 7.585789 7.140506 38 H 7.184606 7.807540 8.355253 8.744767 8.444581 39 H 9.206288 9.654267 9.957047 10.338376 10.192634 40 H 8.290642 8.543274 8.221483 8.237865 8.248038 41 H 5.938999 6.356908 6.161921 6.097053 5.930179 42 H 4.315947 5.255399 5.274474 4.259529 2.958182 43 H 4.670288 5.864435 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100867 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975218 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488295 5.517893 4.955755 3.765188 2.422328 30 C 5.126393 4.131511 3.774788 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230375 32 H 6.297425 7.325425 9.051924 9.463191 10.891758 33 H 5.004951 6.456875 8.791499 8.601561 9.775756 34 H 2.958482 3.054345 4.257478 4.664551 6.008151 35 H 4.881884 5.286472 6.702411 6.299531 7.006667 36 H 1.085501 2.132697 4.487602 3.914780 4.949091 37 H 4.931515 3.482872 1.080120 2.213062 2.945922 38 H 6.298216 4.843582 2.718595 2.735297 2.162833 39 H 8.231058 6.870103 5.065384 4.654244 3.406311 40 H 6.949402 6.155283 5.899381 4.635143 3.406685 41 H 4.468921 3.733058 4.043136 2.677195 2.147317 42 H 2.751394 4.143584 6.477009 6.201743 7.348517 43 H 3.087603 4.117350 6.093128 6.141665 7.420878 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915166 13.234540 13.615052 12.741037 11.366018 33 H 11.059429 12.181487 12.161600 11.015822 9.766573 34 H 6.925853 8.205586 8.662933 7.960887 6.633971 35 H 8.109336 8.965288 8.854895 7.866385 6.879951 36 H 6.272942 7.337086 7.316470 6.227060 4.935387 37 H 2.908880 4.244458 5.283873 5.315235 4.317234 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615456 9.730321 9.748850 8.657920 7.388600 43 H 8.523358 9.739264 9.983654 9.070113 7.753131 31 32 33 34 35 31 C 0.000000 32 H 15.027478 0.000000 33 H 13.451897 4.168915 0.000000 34 H 10.059040 5.528204 6.130962 0.000000 35 H 9.979434 7.856916 7.020293 4.186049 0.000000 36 H 8.635651 6.863086 4.858809 3.969498 5.130475 37 H 6.626128 9.746415 9.768508 4.951925 7.499801 38 H 4.586281 11.770455 11.275092 6.809409 8.467350 39 H 2.674206 14.048219 13.162670 8.982757 9.872980 40 H 2.674191 13.215134 11.196191 8.583210 8.042580 41 H 4.599868 10.737704 8.880598 6.245274 6.215756 42 H 11.057479 5.194263 2.568159 4.799963 6.248128 43 H 11.346137 4.809646 3.514654 4.755910 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626215 2.241139 0.000000 39 H 8.338192 4.694479 2.459335 0.000000 40 H 6.546299 6.338292 4.959182 4.301983 0.000000 41 H 4.127232 4.792613 4.296596 4.958213 2.482307 42 H 2.485812 7.482479 8.849694 10.701017 8.920941 43 H 3.241991 6.968880 8.559725 10.612523 9.504702 41 42 43 41 H 0.000000 42 H 6.565842 0.000000 43 H 7.118289 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277765 0.0637781 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3977880094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000085 0.000058 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2724 80. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000086 -0.000000135 -0.000001059 2 9 0.000000152 0.000001433 -0.000000103 3 9 0.000000258 0.000001299 0.000001037 4 8 0.000000065 0.000000905 -0.000000787 5 1 0.000000141 0.000001251 -0.000000917 6 7 0.000000376 0.000002557 0.000000158 7 7 0.000000269 0.000001872 -0.000000536 8 7 0.000000235 0.000001640 -0.000000059 9 7 -0.000000108 -0.000000702 -0.000000088 10 7 -0.000000486 -0.000003700 0.000000648 11 6 0.000000338 0.000002433 -0.000000380 12 6 0.000000311 0.000001999 0.000000375 13 6 0.000000118 0.000000970 -0.000000006 14 6 0.000000111 0.000000715 -0.000000205 15 6 0.000000084 0.000000927 0.000000181 16 6 0.000000179 0.000001065 -0.000000071 17 6 0.000000281 0.000001264 0.000000254 18 6 0.000000219 0.000001167 0.000000831 19 6 0.000000309 0.000001317 0.000001069 20 6 0.000000204 0.000001023 0.000000849 21 6 0.000000008 0.000000236 0.000000027 22 6 -0.000000033 -0.000000199 -0.000000258 23 6 -0.000000197 -0.000000833 -0.000001002 24 6 -0.000000174 -0.000001049 -0.000000392 25 6 -0.000000259 -0.000001611 -0.000000197 26 6 -0.000000342 -0.000002023 -0.000000588 27 6 -0.000000389 -0.000002487 -0.000000347 28 6 -0.000000383 -0.000002705 0.000000259 29 6 -0.000000321 -0.000002335 0.000000687 30 6 -0.000000242 -0.000001773 0.000000405 31 6 -0.000000441 -0.000003280 0.000000385 32 1 0.000000377 0.000002819 -0.000000721 33 1 0.000000318 0.000001868 0.000000789 34 1 0.000000107 0.000001031 -0.000000588 35 1 0.000000227 0.000001146 0.000001074 36 1 0.000000033 0.000000046 0.000000446 37 1 -0.000000250 -0.000001036 -0.000001369 38 1 -0.000000375 -0.000001938 -0.000001078 39 1 -0.000000482 -0.000002871 -0.000000691 40 1 -0.000000260 -0.000002421 0.000001105 41 1 -0.000000146 -0.000001459 0.000000708 42 1 0.000000149 0.000000822 0.000000455 43 1 0.000000108 0.000000755 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000029 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= -5.23D-11 DEPred=-2.34D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.23565067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39287 0.60713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 -0.00001 0.01189 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00001 0.00000 -0.00001 -3.13101 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 -0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 0.00001 -0.00000 0.00000 3.13349 D100 -0.00538 -0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.401027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646405 5.301138 7.296656 2 9 0 -1.111863 7.921350 3.842730 3 9 0 3.888632 9.620271 3.883426 4 8 0 3.115107 5.624583 4.903703 5 1 0 3.257149 5.387646 3.965592 6 7 0 5.256327 7.457124 0.950214 7 7 0 4.349511 6.053196 2.457962 8 7 0 4.951249 7.088522 3.082092 9 7 0 2.054189 7.542691 8.479313 10 7 0 -0.390766 9.413288 15.446677 11 6 0 4.555714 6.320188 1.180930 12 6 0 5.483419 7.914745 2.169776 13 6 0 4.939478 7.173668 4.534489 14 6 0 3.539713 6.927069 5.063235 15 6 0 2.419463 8.005460 4.927345 16 6 0 1.063559 7.509347 4.595192 17 6 0 0.117132 8.360152 4.154993 18 6 0 0.345640 9.791478 4.256692 19 6 0 1.633277 10.180007 4.202793 20 6 0 2.658806 9.344512 4.365250 21 6 0 3.075389 7.577890 6.296567 22 6 0 2.296052 6.917891 7.364747 23 6 0 1.008700 5.522723 8.872148 24 6 0 1.323623 6.765059 9.351150 25 6 0 0.953267 7.318338 10.667588 26 6 0 0.296606 6.535778 11.626949 27 6 0 -0.052297 7.069707 12.857056 28 6 0 0.257841 8.404622 13.144273 29 6 0 0.916893 9.196077 12.197440 30 6 0 1.260125 8.651424 10.969063 31 6 0 -0.101469 8.963296 14.419618 32 1 0 4.187695 5.672914 0.398140 33 1 0 6.011151 8.818600 2.437631 34 1 0 0.834449 6.458543 4.722446 35 1 0 -0.485771 10.427443 4.555559 36 1 0 3.702618 8.371890 6.689579 37 1 0 0.444552 4.734082 9.348007 38 1 0 0.057917 5.498541 11.418945 39 1 0 -0.559986 6.460639 13.596304 40 1 0 1.154805 10.228737 12.426697 41 1 0 1.770013 9.254956 10.227807 42 1 0 5.325955 8.148645 4.820301 43 1 0 5.584728 6.391770 4.943927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138400 0.000000 3 F 5.944125 5.281377 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701076 5.052030 4.280261 0.977940 0.000000 6 N 7.612959 7.009708 3.892753 4.855215 4.167968 7 N 5.593329 5.935839 3.868898 2.772925 1.977160 8 N 5.646174 6.167130 2.860252 2.972003 2.558032 9 N 2.567006 5.627181 5.366908 4.194004 5.144415 10 N 9.353218 11.721665 12.331458 11.738813 12.701511 11 C 6.848697 6.462997 4.317294 4.051945 3.210958 12 C 6.916539 6.804158 2.896335 4.281133 3.816735 13 C 4.688310 6.136471 2.741172 2.421634 2.518680 14 C 3.349094 4.910742 2.960918 1.379206 1.911671 15 C 3.677582 3.695095 2.419884 2.480535 2.911981 16 C 3.537485 2.338462 3.597729 2.802921 3.116063 17 C 4.643952 1.341820 3.985708 4.126955 4.327975 18 C 5.576425 2.406877 3.566712 5.044956 5.287283 19 C 5.777155 3.573090 2.345619 4.841382 5.065565 20 C 5.095779 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865425 3.264343 2.399387 3.203693 22 C 1.743722 5.002541 4.686018 2.898316 3.849625 23 C 1.714043 5.961983 7.069036 4.493983 5.398894 24 C 2.543266 6.132805 6.680383 4.928477 5.885578 25 C 3.989075 7.155912 7.742101 6.384727 7.345216 26 C 4.700823 8.031044 9.076283 7.346854 8.293336 27 C 6.077127 9.116252 10.127307 8.681973 9.635346 28 C 6.764196 9.414262 10.021164 9.154211 10.116628 29 C 6.302414 8.691488 8.839345 8.413461 9.367191 30 C 4.986001 7.546122 7.619316 7.027896 7.980536 31 C 8.197747 10.676006 11.285560 10.585178 11.547824 32 H 7.361107 6.708649 5.274304 4.631725 3.697838 33 H 7.418467 7.315510 2.690369 4.966923 4.657320 34 H 2.936906 2.588790 4.475323 2.435106 2.754836 35 H 6.191833 2.679667 4.498744 6.012902 6.305320 36 H 3.745140 5.611307 3.076939 3.328997 4.065004 37 H 2.444186 6.548983 8.099271 5.260864 6.108047 38 H 4.422164 8.039740 9.404631 7.197963 8.111711 39 H 6.774819 9.877776 11.140623 9.474524 10.415010 40 H 7.130233 9.173130 8.990636 9.035290 9.972277 41 H 4.923373 7.131124 6.698745 6.582930 7.508861 42 H 5.270646 6.515582 2.260379 3.356441 3.554377 43 H 4.715421 6.956765 3.797976 2.586354 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142411 0.000000 10 N 15.680041 14.229095 13.668380 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811436 15.412543 12 C 1.322241 2.198673 1.340958 7.190848 14.595471 13 C 3.609401 2.432176 1.454939 4.901295 12.349220 14 C 4.488281 2.864764 2.437915 3.775627 11.377425 15 C 4.915897 3.692461 3.264303 3.600563 10.978876 16 C 5.555889 4.181580 4.192935 4.008598 11.112820 17 C 6.123512 5.110283 5.112421 4.808345 11.352056 18 C 6.363715 5.765515 5.467842 5.080030 11.220564 19 C 5.578518 5.239554 4.671422 5.041946 11.450307 20 C 4.687412 4.162811 3.462843 4.531846 11.493591 21 C 5.775342 4.322380 3.753822 2.410076 9.955271 22 C 7.085213 5.388964 5.041857 1.300434 8.874885 23 C 9.194634 7.251497 7.177755 2.308168 7.766558 24 C 9.301658 7.561665 7.250199 1.377874 6.863504 25 C 10.628404 8.974019 8.577671 2.459861 5.388406 26 C 11.808488 10.036396 9.746067 3.743072 4.831445 27 C 13.042411 11.338005 10.981154 4.881151 3.508998 28 C 13.212785 11.681960 11.180683 5.072637 2.595990 29 C 12.180097 10.794350 10.188591 4.225116 3.509229 30 C 10.852342 9.419869 8.847111 2.838782 4.832691 31 C 14.573928 13.090497 12.553256 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168214 33 H 2.153088 3.226285 2.128824 7.333989 14.511149 34 H 5.897449 4.200935 4.476123 4.095997 11.191104 35 H 7.402230 6.849372 6.548335 5.492635 10.938647 36 H 6.015906 4.868408 4.027415 2.570610 9.722503 37 H 10.054406 8.028791 8.069411 3.351693 7.732173 38 H 11.851323 9.951112 9.796727 4.099401 5.634641 39 H 13.955145 12.179155 11.887666 5.847080 3.488646 40 H 12.498560 11.270180 10.563881 4.858558 3.489129 41 H 10.072752 8.790652 8.116338 2.463705 5.650720 42 H 3.932000 3.305297 2.070177 4.945705 12.132604 43 H 4.146393 2.796500 2.086430 5.127210 12.455676 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630263 4.123135 2.682664 1.560883 0.000000 16 C 5.026573 5.057881 3.890901 2.586398 1.481530 17 C 5.719049 5.739035 4.980641 3.820039 2.454193 18 C 6.263777 5.854411 5.294662 4.365485 2.817868 19 C 5.707057 4.907970 4.480966 3.867360 2.423163 20 C 4.783795 3.852633 3.153200 2.665936 1.471834 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610818 6.175820 3.881170 2.616053 2.671885 23 C 8.507180 8.406347 6.082098 4.783935 4.869878 24 C 8.797546 8.378413 6.036686 4.829442 4.723295 25 C 10.196599 9.648357 7.316126 6.184785 5.964249 26 C 11.282988 10.873946 8.500950 7.331657 7.179916 27 C 12.574875 12.065496 9.705346 8.582921 8.358562 28 C 12.881698 12.164958 9.877314 8.846299 8.505871 29 C 11.953044 11.092746 8.887752 7.932494 7.518615 30 C 10.587876 9.788072 7.558117 6.561153 6.185766 31 C 14.280694 13.503668 11.239647 10.244331 9.867918 32 H 1.080353 3.137420 4.463947 4.874002 5.392690 33 H 3.152722 1.080371 2.872473 4.071817 4.445232 34 H 5.138997 5.499961 4.171090 2.766606 2.224231 35 H 7.326270 6.901945 6.326201 5.358627 3.800607 36 H 5.939905 4.879431 2.758617 2.181523 2.210482 37 H 9.280008 9.329191 7.023239 5.722629 5.843325 38 H 11.212593 10.991871 8.604151 7.386382 7.348634 39 H 13.428761 13.007794 10.623982 9.478310 9.295937 40 H 12.381851 11.370835 9.270606 8.414831 7.923548 41 H 9.910549 8.973149 6.840404 5.934956 5.484335 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166327 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734911 4.063568 3.637937 2.650373 22 C 3.088575 4.138881 4.660645 4.591146 3.875185 23 C 4.716147 5.576509 6.321737 6.624445 6.135231 24 C 4.820865 5.567764 6.005761 6.185736 5.770224 25 C 6.076401 6.648188 6.898204 7.102474 6.836206 26 C 7.140145 7.693548 8.057461 8.377660 8.136415 27 C 8.348462 8.798856 9.029543 9.349406 9.199760 28 C 8.633509 8.990491 8.995563 9.219212 9.149823 29 C 7.788501 8.125230 7.983502 8.086761 8.024930 30 C 6.478365 6.915405 6.869638 6.946813 6.785796 31 C 9.999530 10.284653 10.206412 10.434234 10.433348 32 H 5.545084 6.156677 6.827326 6.427622 5.617481 33 H 5.554087 6.156214 6.029386 4.912739 3.902630 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390898 4.382177 3.706152 2.727277 37 H 5.538458 6.342160 7.176944 7.585803 7.140508 38 H 7.184585 7.807517 8.355235 8.744755 8.444568 39 H 9.206286 9.654273 9.957057 10.338382 10.192630 40 H 8.290711 8.543388 8.221613 8.237955 8.248079 41 H 5.939073 6.357025 6.162054 6.097148 5.930223 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975220 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267533 2.792417 29 C 6.488292 5.517892 4.955757 3.765189 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297428 7.325428 9.051927 9.463196 10.891764 33 H 5.004942 6.456866 8.791492 8.601551 9.775744 34 H 2.958481 3.054348 4.257482 4.664563 6.008168 35 H 4.881897 5.286496 6.702438 6.299576 7.006731 36 H 1.085501 2.132696 4.487601 3.914778 4.949087 37 H 4.931515 3.482872 1.080120 2.213063 2.945924 38 H 6.298221 4.843586 2.718593 2.735298 2.162834 39 H 8.231061 6.870104 5.065383 4.654244 3.406311 40 H 6.949398 6.155281 5.899384 4.635143 3.406685 41 H 4.468915 3.733055 4.043139 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201739 7.348509 43 H 3.087605 4.117349 6.093128 6.141659 7.420867 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915170 13.234544 13.615061 12.741048 11.366028 33 H 11.059424 12.181479 12.161584 11.015799 9.766551 34 H 6.925851 8.205591 8.662960 7.960932 6.634015 35 H 8.109361 8.965330 8.854986 7.866517 6.880075 36 H 6.272946 7.337087 7.316463 6.227045 4.935372 37 H 2.908879 4.244459 5.283877 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615460 9.730321 9.748836 8.657894 7.388575 43 H 8.523366 9.739264 9.983635 9.070076 7.753096 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451879 4.168915 0.000000 34 H 10.059069 5.528208 6.130945 0.000000 35 H 9.979533 7.856905 7.020256 4.186049 0.000000 36 H 8.635644 6.863088 4.858799 3.969497 5.130492 37 H 6.626132 9.746417 9.768501 4.951929 7.499829 38 H 4.586280 11.770455 11.275096 6.809384 8.467334 39 H 2.674206 14.048221 13.162667 8.982751 9.873000 40 H 2.674191 13.215148 11.196161 8.583268 8.042748 41 H 4.599868 10.737717 8.880568 6.245335 6.215923 42 H 11.057462 5.194265 2.568160 4.799963 6.248133 43 H 11.346114 4.809640 3.514663 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626227 2.241131 0.000000 39 H 8.338197 4.694478 2.459335 0.000000 40 H 6.546278 6.338299 4.959181 4.301982 0.000000 41 H 4.127206 4.792619 4.296596 4.958213 2.482307 42 H 2.485812 7.482477 8.849711 10.701023 8.920905 43 H 3.241993 6.968878 8.559753 10.612535 9.504651 41 42 43 41 H 0.000000 42 H 6.565803 0.000000 43 H 7.118236 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969272474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000021 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 835. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000082 -0.000000134 -0.000001096 2 9 0.000000240 0.000001488 -0.000000083 3 9 0.000000238 0.000001265 0.000001011 4 8 0.000000105 0.000000703 -0.000000761 5 1 0.000000104 0.000001294 -0.000000883 6 7 0.000000380 0.000002512 0.000000235 7 7 0.000000229 0.000001879 -0.000000565 8 7 0.000000208 0.000001619 0.000000024 9 7 -0.000000085 -0.000000647 0.000000019 10 7 -0.000000521 -0.000003678 0.000000699 11 6 0.000000378 0.000002492 -0.000000499 12 6 0.000000331 0.000002060 0.000000257 13 6 0.000000229 0.000000939 0.000000042 14 6 -0.000000048 0.000000974 -0.000000174 15 6 0.000000189 0.000000862 0.000000089 16 6 0.000000183 0.000001044 -0.000000082 17 6 0.000000134 0.000001195 0.000000223 18 6 0.000000280 0.000001369 0.000000831 19 6 0.000000257 0.000001084 0.000001159 20 6 0.000000221 0.000001130 0.000000810 21 6 0.000000124 0.000000210 0.000000103 22 6 -0.000000069 -0.000000225 -0.000000340 23 6 -0.000000188 -0.000000889 -0.000000963 24 6 -0.000000197 -0.000001044 -0.000000426 25 6 -0.000000250 -0.000001662 -0.000000238 26 6 -0.000000378 -0.000002075 -0.000000526 27 6 -0.000000410 -0.000002680 -0.000000423 28 6 -0.000000391 -0.000002620 0.000000319 29 6 -0.000000266 -0.000002300 0.000000537 30 6 -0.000000213 -0.000001651 0.000000463 31 6 -0.000000417 -0.000003291 0.000000349 32 1 0.000000351 0.000002810 -0.000000687 33 1 0.000000334 0.000001832 0.000000803 34 1 0.000000113 0.000001035 -0.000000582 35 1 0.000000213 0.000001101 0.000001078 36 1 0.000000018 0.000000029 0.000000434 37 1 -0.000000254 -0.000001004 -0.000001380 38 1 -0.000000348 -0.000001909 -0.000001050 39 1 -0.000000460 -0.000002881 -0.000000668 40 1 -0.000000296 -0.000002398 0.000001091 41 1 -0.000000200 -0.000001460 0.000000717 42 1 0.000000162 0.000000827 0.000000439 43 1 0.000000052 0.000000797 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 8.64D-12 DEPred=-2.40D-11 R=-3.60D-01 Trust test=-3.60D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.20829289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50058 0.49942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 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0.00000 3.06664 D55 -2.48407 0.00000 0.00001 -0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 -0.00000 0.00000 0.52023 D57 1.22964 -0.00000 0.00001 -0.00001 0.00000 1.22964 D58 -2.04924 -0.00000 0.00001 -0.00001 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 -0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02280 -0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11291 0.00000 0.00001 -0.00001 -0.00000 -0.11291 D76 3.01545 -0.00000 0.00001 -0.00001 -0.00000 3.01545 D77 1.20664 0.00000 0.00001 -0.00001 -0.00000 1.20664 D78 -1.94819 -0.00000 0.00001 -0.00001 -0.00000 -1.94819 D79 -2.73018 0.00000 0.00001 -0.00001 -0.00000 -2.73018 D80 0.39817 0.00000 0.00001 -0.00001 -0.00000 0.39817 D81 0.00818 -0.00000 -0.00000 0.00000 0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13236 0.00000 0.00000 -0.00000 0.00000 -3.13236 D84 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D85 -3.05924 0.00000 0.00003 0.00000 0.00003 -3.05921 D86 0.08367 0.00000 0.00003 0.00000 0.00003 0.08370 D87 0.08860 0.00000 0.00003 0.00000 0.00003 0.08863 D88 -3.05168 0.00000 0.00003 -0.00000 0.00003 -3.05165 D89 -3.13540 -0.00000 0.00000 -0.00000 0.00000 -3.13539 D90 0.01189 0.00000 0.00000 -0.00000 0.00000 0.01190 D91 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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=-8.458258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646395 5.301142 7.296652 2 9 0 -1.111861 7.921365 3.842727 3 9 0 3.888640 9.620268 3.883426 4 8 0 3.115101 5.624582 4.903702 5 1 0 3.257142 5.387646 3.965591 6 7 0 5.256332 7.457119 0.950216 7 7 0 4.349506 6.053195 2.457962 8 7 0 4.951249 7.088517 3.082093 9 7 0 2.054188 7.542691 8.479312 10 7 0 -0.390766 9.413284 15.446678 11 6 0 4.555712 6.320187 1.180930 12 6 0 5.483425 7.914738 2.169779 13 6 0 4.939477 7.173662 4.534491 14 6 0 3.539711 6.927067 5.063235 15 6 0 2.419465 8.005461 4.927344 16 6 0 1.063559 7.509353 4.595190 17 6 0 0.117135 8.360162 4.154991 18 6 0 0.345648 9.791488 4.256693 19 6 0 1.633287 10.180012 4.202795 20 6 0 2.658812 9.344513 4.365251 21 6 0 3.075388 7.577889 6.296567 22 6 0 2.296048 6.917892 7.364746 23 6 0 1.008691 5.522726 8.872145 24 6 0 1.323620 6.765060 9.351149 25 6 0 0.953266 7.318338 10.667588 26 6 0 0.296633 6.535768 11.626960 27 6 0 -0.052270 7.069697 12.857068 28 6 0 0.257841 8.404619 13.144273 29 6 0 0.916866 9.196084 12.197430 30 6 0 1.260098 8.651433 10.969052 31 6 0 -0.101469 8.963293 14.419619 32 1 0 4.187690 5.672916 0.398139 33 1 0 6.011162 8.818589 2.437635 34 1 0 0.834446 6.458550 4.722443 35 1 0 -0.485761 10.427455 4.555559 36 1 0 3.702620 8.371887 6.689580 37 1 0 0.444537 4.734088 9.348002 38 1 0 0.057968 5.498524 11.418965 39 1 0 -0.559937 6.460620 13.596324 40 1 0 1.154758 10.228751 12.426679 41 1 0 1.769965 9.254971 10.227788 42 1 0 5.325957 8.148637 4.820303 43 1 0 5.584725 6.391761 4.943928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138398 0.000000 3 F 5.944125 5.281376 0.000000 4 O 2.826291 4.926265 4.195811 0.000000 5 H 3.701074 5.052030 4.280260 0.977940 0.000000 6 N 7.612959 7.009710 3.892752 4.855216 4.167970 7 N 5.593328 5.935837 3.868896 2.772925 1.977160 8 N 5.646174 6.167131 2.860251 2.972004 2.558033 9 N 2.567007 5.627183 5.366909 4.194003 5.144414 10 N 9.353217 11.721667 12.331462 11.738812 12.701510 11 C 6.848696 6.462996 4.317291 4.051946 3.210959 12 C 6.916539 6.804160 2.896336 4.281134 3.816736 13 C 4.688310 6.136472 2.741173 2.421634 2.518680 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677581 3.695095 2.419884 2.480535 2.911980 16 C 3.537484 2.338462 3.597729 2.802921 3.116062 17 C 4.643950 1.341820 3.985708 4.126956 4.327975 18 C 5.576423 2.406877 3.566712 5.044957 5.287283 19 C 5.777153 3.573090 2.345619 4.841383 5.065564 20 C 5.095778 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865425 3.264344 2.399387 3.203693 22 C 1.743722 5.002541 4.686019 2.898316 3.849624 23 C 1.714043 5.961984 7.069036 4.493982 5.398893 24 C 2.543266 6.132807 6.680384 4.928476 5.885576 25 C 3.989075 7.155915 7.742103 6.384726 7.345215 26 C 4.700822 8.031066 9.076287 7.346851 8.293333 27 C 6.077127 9.116271 10.127311 8.681971 9.635344 28 C 6.764195 9.414265 10.021167 9.154209 10.116627 29 C 6.302414 8.691473 8.839346 8.413461 9.367191 30 C 4.986000 7.546105 7.619316 7.027897 7.980536 31 C 8.197746 10.676008 11.285564 10.585177 11.547823 32 H 7.361106 6.708647 5.274300 4.631726 3.697839 33 H 7.418468 7.315514 2.690372 4.966924 4.657322 34 H 2.936904 2.588791 4.475323 2.435107 2.754835 35 H 6.191830 2.679667 4.498744 6.012903 6.305320 36 H 3.745140 5.611307 3.076940 3.328997 4.065004 37 H 2.444187 6.548982 8.099271 5.260864 6.108046 38 H 4.422163 8.039778 9.404636 7.197958 8.111707 39 H 6.774818 9.877806 11.140629 9.474521 10.415007 40 H 7.130233 9.173103 8.990636 9.035292 9.972278 41 H 4.923372 7.131089 6.698743 6.582933 7.508862 42 H 5.270646 6.515582 2.260380 3.356441 3.554378 43 H 4.715421 6.956765 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613905 6.142411 0.000000 10 N 15.680042 14.229094 13.668380 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412543 12 C 1.322241 2.198673 1.340958 7.190848 14.595472 13 C 3.609401 2.432177 1.454939 4.901295 12.349220 14 C 4.488282 2.864763 2.437915 3.775626 11.377426 15 C 4.915897 3.692459 3.264302 3.600564 10.978878 16 C 5.555890 4.181578 4.192935 4.008599 11.112822 17 C 6.123514 5.110281 5.112422 4.808346 11.352058 18 C 6.363717 5.765513 5.467842 5.080031 11.220567 19 C 5.578519 5.239552 4.671422 5.041947 11.450309 20 C 4.687412 4.162808 3.462843 4.531847 11.493594 21 C 5.775342 4.322379 3.753822 2.410076 9.955271 22 C 7.085213 5.388963 5.041857 1.300434 8.874885 23 C 9.194634 7.251496 7.177755 2.308168 7.766557 24 C 9.301658 7.561664 7.250198 1.377874 6.863504 25 C 10.628404 8.974018 8.577670 2.459861 5.388406 26 C 11.808488 10.036393 9.746063 3.743071 4.831445 27 C 13.042411 11.338003 10.981151 4.881150 3.508998 28 C 13.212786 11.681959 11.180683 5.072637 2.595990 29 C 12.180099 10.794351 10.188594 4.225117 3.509229 30 C 10.852344 9.419870 8.847114 2.838784 4.832691 31 C 14.573929 13.090496 12.553256 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168214 33 H 2.153088 3.226285 2.128824 7.333991 14.511152 34 H 5.897450 4.200933 4.476123 4.095999 11.191105 35 H 7.402232 6.849370 6.548335 5.492636 10.938649 36 H 6.015906 4.868407 4.027415 2.570610 9.722504 37 H 10.054406 8.028791 8.069412 3.351693 7.732170 38 H 11.851321 9.951107 9.796720 4.099399 5.634641 39 H 13.955145 12.179152 11.887661 5.847079 3.488646 40 H 12.498563 11.270182 10.563887 4.858559 3.489129 41 H 10.072754 8.790654 8.116344 2.463708 5.650720 42 H 3.932000 3.305297 2.070177 4.945705 12.132605 43 H 4.146392 2.796501 2.086430 5.127208 12.455675 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123136 2.682664 1.560882 0.000000 16 C 5.026572 5.057883 3.890902 2.586398 1.481530 17 C 5.719048 5.739037 4.980641 3.820039 2.454193 18 C 6.263776 5.854414 5.294662 4.365485 2.817868 19 C 5.707056 4.907972 4.480966 3.867359 2.423163 20 C 4.783793 3.852635 3.153200 2.665936 1.471834 21 C 5.472012 4.789832 2.596756 1.469787 1.577284 22 C 6.610818 6.175820 3.881169 2.616053 2.671885 23 C 8.507179 8.406348 6.082098 4.783935 4.869878 24 C 8.797546 8.378413 6.036685 4.829442 4.723296 25 C 10.196598 9.648357 7.316125 6.184785 5.964250 26 C 11.282987 10.873944 8.500943 7.331655 7.179922 27 C 12.574874 12.065494 9.705340 8.582919 8.358567 28 C 12.881698 12.164960 9.877314 8.846299 8.505873 29 C 11.953044 11.092750 8.887757 7.932496 7.518613 30 C 10.587876 9.788076 7.558123 6.561155 6.185762 31 C 14.280694 13.503669 11.239647 10.244331 9.867919 32 H 1.080353 3.137420 4.463947 4.874002 5.392688 33 H 3.152722 1.080370 2.872473 4.071818 4.445235 34 H 5.138996 5.499962 4.171090 2.766606 2.224231 35 H 7.326270 6.901948 6.326201 5.358627 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280008 9.329191 7.023239 5.722629 5.843325 38 H 11.212591 10.991866 8.604139 7.386378 7.348643 39 H 13.428761 13.007791 10.623973 9.478307 9.295945 40 H 12.381851 11.370841 9.270615 8.414834 7.923543 41 H 9.910550 8.973156 6.840416 5.934960 5.484326 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734911 4.063568 3.637936 2.650373 22 C 3.088575 4.138881 4.660645 4.591146 3.875185 23 C 4.716147 5.576509 6.321736 6.624445 6.135231 24 C 4.820866 5.567765 6.005762 6.185737 5.770225 25 C 6.076403 6.648190 6.898206 7.102476 6.836208 26 C 7.140157 7.693566 8.057478 8.377672 8.136422 27 C 8.348472 8.798871 9.029559 9.349417 9.199767 28 C 8.633511 8.990493 8.995566 9.219214 9.149825 29 C 7.788494 8.125218 7.983490 8.086753 8.024927 30 C 6.478356 6.915391 6.869623 6.946803 6.785791 31 C 9.999532 10.284655 10.206414 10.434236 10.433351 32 H 5.545082 6.156675 6.827324 6.427620 5.617479 33 H 5.554090 6.156218 6.029391 4.912744 3.902633 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477797 4.390897 4.382176 3.706151 2.727277 37 H 5.538457 6.342158 7.176942 7.585801 7.140508 38 H 7.184605 7.807547 8.355264 8.744774 8.444579 39 H 9.206302 9.654297 9.957082 10.338400 10.192640 40 H 8.290697 8.543366 8.221590 8.237939 8.248072 41 H 5.939053 6.356996 6.162022 6.097125 5.930212 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475226 0.000000 26 C 6.100868 4.723362 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126392 4.131511 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297427 7.325427 9.051926 9.463195 10.891763 33 H 5.004943 6.456867 8.791493 8.601552 9.775745 34 H 2.958481 3.054348 4.257482 4.664565 6.008170 35 H 4.881897 5.286495 6.702437 6.299577 7.006733 36 H 1.085501 2.132696 4.487601 3.914777 4.949087 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298218 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065383 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468919 3.733057 4.043138 2.677195 2.147317 42 H 2.751394 4.143582 6.477007 6.201738 7.348508 43 H 3.087605 4.117349 6.093127 6.141658 7.420865 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915170 13.234544 13.615060 12.741047 11.366027 33 H 11.059422 12.181478 12.161586 11.015805 9.766557 34 H 6.925862 8.205601 8.662961 7.960925 6.634007 35 H 8.109382 8.965350 8.854988 7.866500 6.880056 36 H 6.272942 7.337084 7.316464 6.227049 4.935377 37 H 2.908879 4.244458 5.283875 5.315237 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615453 9.730315 9.748836 8.657900 7.388581 43 H 8.523355 9.739254 9.983634 9.070084 7.753105 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059071 5.528207 6.130948 0.000000 35 H 9.979535 7.856903 7.020261 4.186049 0.000000 36 H 8.635644 6.863087 4.858800 3.969497 5.130491 37 H 6.626130 9.746417 9.768502 4.951929 7.499826 38 H 4.586280 11.770455 11.275089 6.809404 8.467369 39 H 2.674206 14.048222 13.162663 8.982766 9.873029 40 H 2.674191 13.215146 11.196170 8.583256 8.042718 41 H 4.599868 10.737715 8.880578 6.245318 6.215883 42 H 11.057463 5.194264 2.568160 4.799963 6.248133 43 H 11.346113 4.809641 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626220 2.241135 0.000000 39 H 8.338192 4.694478 2.459335 0.000000 40 H 6.546285 6.338295 4.959181 4.301982 0.000000 41 H 4.127216 4.792616 4.296596 4.958213 2.482307 42 H 2.485812 7.482477 8.849698 10.701014 8.920916 43 H 3.241993 6.968879 8.559732 10.612519 9.504665 41 42 43 41 H 0.000000 42 H 6.565817 0.000000 43 H 7.118254 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969629503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3100 507. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000114 -0.000000199 -0.000001047 2 9 0.000000259 0.000001468 -0.000000048 3 9 0.000000344 0.000001301 0.000000972 4 8 0.000000072 0.000000779 -0.000000805 5 1 0.000000121 0.000001288 -0.000000899 6 7 0.000000380 0.000002542 0.000000123 7 7 0.000000276 0.000001899 -0.000000537 8 7 0.000000217 0.000001578 -0.000000012 9 7 -0.000000113 -0.000000683 0.000000030 10 7 -0.000000483 -0.000003717 0.000000603 11 6 0.000000345 0.000002479 -0.000000423 12 6 0.000000297 0.000002012 0.000000351 13 6 0.000000203 0.000000957 -0.000000031 14 6 0.000000085 0.000000856 -0.000000194 15 6 0.000000119 0.000000757 0.000000207 16 6 0.000000102 0.000001060 -0.000000132 17 6 0.000000197 0.000001312 0.000000179 18 6 0.000000267 0.000001259 0.000000882 19 6 0.000000124 0.000001185 0.000001116 20 6 0.000000224 0.000001152 0.000000822 21 6 0.000000075 0.000000247 0.000000093 22 6 -0.000000085 -0.000000196 -0.000000265 23 6 -0.000000176 -0.000000855 -0.000000970 24 6 -0.000000177 -0.000001013 -0.000000475 25 6 -0.000000265 -0.000001644 -0.000000192 26 6 -0.000000358 -0.000002019 -0.000000629 27 6 -0.000000475 -0.000002747 -0.000000458 28 6 -0.000000357 -0.000002722 0.000000155 29 6 -0.000000177 -0.000002221 0.000000513 30 6 -0.000000191 -0.000001800 0.000000395 31 6 -0.000000531 -0.000003134 0.000000726 32 1 0.000000372 0.000002810 -0.000000707 33 1 0.000000327 0.000001862 0.000000798 34 1 0.000000115 0.000001001 -0.000000578 35 1 0.000000260 0.000001094 0.000001065 36 1 0.000000046 0.000000063 0.000000444 37 1 -0.000000238 -0.000001013 -0.000001388 38 1 -0.000000394 -0.000001890 -0.000001060 39 1 -0.000000517 -0.000002858 -0.000000659 40 1 -0.000000252 -0.000002397 0.000001139 41 1 -0.000000148 -0.000001468 0.000000741 42 1 0.000000156 0.000000837 0.000000457 43 1 0.000000066 0.000000778 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000053 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= -9.55D-12 DEPred=-8.46D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.38881285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25487 0.74513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.01190 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13101 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00397 -0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13349 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.988706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646401 5.301141 7.296653 2 9 0 -1.111864 7.921354 3.842732 3 9 0 3.888631 9.620270 3.883420 4 8 0 3.115106 5.624583 4.903704 5 1 0 3.257148 5.387646 3.965593 6 7 0 5.256332 7.457121 0.950214 7 7 0 4.349511 6.053196 2.457963 8 7 0 4.951250 7.088521 3.082092 9 7 0 2.054189 7.542691 8.479312 10 7 0 -0.390763 9.413285 15.446678 11 6 0 4.555716 6.320186 1.180930 12 6 0 5.483423 7.914742 2.169777 13 6 0 4.939477 7.173668 4.534490 14 6 0 3.539713 6.927069 5.063235 15 6 0 2.419463 8.005460 4.927343 16 6 0 1.063558 7.509348 4.595191 17 6 0 0.117131 8.360154 4.154994 18 6 0 0.345640 9.791480 4.256695 19 6 0 1.633278 10.180008 4.202795 20 6 0 2.658806 9.344512 4.365249 21 6 0 3.075388 7.577891 6.296566 22 6 0 2.296050 6.917893 7.364746 23 6 0 1.008696 5.522725 8.872146 24 6 0 1.323622 6.765061 9.351149 25 6 0 0.953266 7.318338 10.667588 26 6 0 0.296611 6.535776 11.626951 27 6 0 -0.052291 7.069705 12.857058 28 6 0 0.257842 8.404621 13.144273 29 6 0 0.916888 9.196078 12.197438 30 6 0 1.260120 8.651426 10.969061 31 6 0 -0.101467 8.963294 14.419619 32 1 0 4.187697 5.672912 0.398141 33 1 0 6.011156 8.818596 2.437632 34 1 0 0.834448 6.458544 4.722444 35 1 0 -0.485770 10.427445 4.555564 36 1 0 3.702618 8.371891 6.689579 37 1 0 0.444546 4.734085 9.348004 38 1 0 0.057927 5.498538 11.418948 39 1 0 -0.559975 6.460634 13.596308 40 1 0 1.154796 10.228739 12.426694 41 1 0 1.770003 9.254959 10.227803 42 1 0 5.325954 8.148645 4.820300 43 1 0 5.584728 6.391770 4.943929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138396 0.000000 3 F 5.944126 5.281375 0.000000 4 O 2.826290 4.926266 4.195811 0.000000 5 H 3.701074 5.052033 4.280260 0.977940 0.000000 6 N 7.612958 7.009714 3.892751 4.855216 4.167970 7 N 5.593328 5.935841 3.868896 2.772925 1.977160 8 N 5.646174 6.167133 2.860251 2.972004 2.558033 9 N 2.567007 5.627180 5.366911 4.194003 5.144414 10 N 9.353217 11.721665 12.331464 11.738812 12.701510 11 C 6.848696 6.463002 4.317291 4.051945 3.210959 12 C 6.916539 6.804163 2.896335 4.281134 3.816736 13 C 4.688310 6.136472 2.741173 2.421634 2.518680 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677580 3.695095 2.419885 2.480535 2.911980 16 C 3.537482 2.338462 3.597728 2.802922 3.116064 17 C 4.643948 1.341820 3.985707 4.126957 4.327977 18 C 5.576421 2.406877 3.566712 5.044958 5.287284 19 C 5.777151 3.573089 2.345619 4.841383 5.065565 20 C 5.095778 4.064032 1.349323 3.786294 4.021757 21 C 2.868060 4.865424 3.264345 2.399387 3.203693 22 C 1.743722 5.002539 4.686021 2.898316 3.849624 23 C 1.714043 5.961979 7.069037 4.493982 5.398893 24 C 2.543266 6.132802 6.680386 4.928476 5.885576 25 C 3.989075 7.155910 7.742105 6.384726 7.345215 26 C 4.700823 8.031046 9.076287 7.346852 8.293334 27 C 6.077127 9.116254 10.127311 8.681972 9.635344 28 C 6.764195 9.414261 10.021169 9.154209 10.116627 29 C 6.302414 8.691483 8.839350 8.413460 9.367190 30 C 4.986001 7.546117 7.619320 7.027895 7.980535 31 C 8.197746 10.676005 11.285566 10.585177 11.547823 32 H 7.361105 6.708654 5.274300 4.631726 3.697839 33 H 7.418468 7.315515 2.690371 4.966924 4.657322 34 H 2.936903 2.588791 4.475322 2.435107 2.754836 35 H 6.191827 2.679668 4.498744 6.012903 6.305322 36 H 3.745140 5.611306 3.076943 3.328997 4.065004 37 H 2.444187 6.548978 8.099272 5.260864 6.108046 38 H 4.422164 8.039745 9.404635 7.197961 8.111709 39 H 6.774819 9.877780 11.140628 9.474522 10.415009 40 H 7.130233 9.173123 8.990641 9.035290 9.972277 41 H 4.923373 7.131115 6.698749 6.582930 7.508861 42 H 5.270647 6.515582 2.260380 3.356441 3.554378 43 H 4.715422 6.956767 3.797977 2.586354 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142411 0.000000 10 N 15.680042 14.229094 13.668380 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412543 12 C 1.322241 2.198673 1.340958 7.190849 14.595472 13 C 3.609401 2.432177 1.454939 4.901295 12.349219 14 C 4.488282 2.864764 2.437915 3.775626 11.377425 15 C 4.915898 3.692460 3.264302 3.600564 10.978878 16 C 5.555892 4.181580 4.192936 4.008598 11.112821 17 C 6.123518 5.110285 5.112424 4.808343 11.352056 18 C 6.363721 5.765517 5.467844 5.080028 11.220563 19 C 5.578523 5.239555 4.671424 5.041945 11.450307 20 C 4.687414 4.162810 3.462843 4.531847 11.493593 21 C 5.775343 4.322379 3.753822 2.410076 9.955271 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194634 7.251496 7.177755 2.308168 7.766558 24 C 9.301659 7.561665 7.250199 1.377874 6.863504 25 C 10.628404 8.974018 8.577670 2.459861 5.388406 26 C 11.808489 10.036395 9.746066 3.743072 4.831445 27 C 13.042411 11.338004 10.981153 4.881151 3.508998 28 C 13.212786 11.681959 11.180683 5.072637 2.595990 29 C 12.180098 10.794350 10.188592 4.225116 3.509229 30 C 10.852344 9.419869 8.847111 2.838783 4.832691 31 C 14.573930 13.090496 12.553255 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168215 33 H 2.153088 3.226285 2.128824 7.333991 14.511151 34 H 5.897451 4.200934 4.476123 4.095998 11.191106 35 H 7.402237 6.849374 6.548337 5.492631 10.938644 36 H 6.015907 4.868407 4.027416 2.570610 9.722503 37 H 10.054406 8.028790 8.069411 3.351693 7.732172 38 H 11.851323 9.951110 9.796725 4.099401 5.634641 39 H 13.955146 12.179154 11.887664 5.847080 3.488646 40 H 12.498562 11.270181 10.563882 4.858558 3.489129 41 H 10.072754 8.790652 8.116339 2.463705 5.650720 42 H 3.932000 3.305297 2.070177 4.945705 12.132604 43 H 4.146392 2.796501 2.086430 5.127208 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123136 2.682663 1.560882 0.000000 16 C 5.026575 5.057884 3.890902 2.586399 1.481530 17 C 5.719053 5.739039 4.980642 3.820040 2.454194 18 C 6.263781 5.854416 5.294663 4.365485 2.817868 19 C 5.707060 4.907974 4.480966 3.867359 2.423163 20 C 4.783796 3.852635 3.153200 2.665936 1.471834 21 C 5.472013 4.789832 2.596755 1.469787 1.577284 22 C 6.610818 6.175820 3.881169 2.616053 2.671885 23 C 8.507179 8.406348 6.082098 4.783935 4.869878 24 C 8.797546 8.378414 6.036686 4.829442 4.723295 25 C 10.196599 9.648358 7.316126 6.184785 5.964250 26 C 11.282987 10.873946 8.500948 7.331656 7.179917 27 C 12.574875 12.065496 9.705344 8.582920 8.358564 28 C 12.881698 12.164959 9.877313 8.846299 8.505873 29 C 11.953045 11.092748 8.887753 7.932495 7.518616 30 C 10.587877 9.788074 7.558118 6.561153 6.185766 31 C 14.280695 13.503669 11.239646 10.244331 9.867919 32 H 1.080353 3.137420 4.463948 4.874002 5.392690 33 H 3.152722 1.080370 2.872473 4.071818 4.445235 34 H 5.138998 5.499963 4.171090 2.766606 2.224232 35 H 7.326276 6.901951 6.326201 5.358627 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280007 9.329191 7.023239 5.722629 5.843324 38 H 11.212592 10.991871 8.604148 7.386381 7.348636 39 H 13.428761 13.007794 10.623979 9.478309 9.295939 40 H 12.381852 11.370837 9.270607 8.414831 7.923548 41 H 9.910550 8.973152 6.840406 5.934957 5.484334 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734910 4.063567 3.637935 2.650373 22 C 3.088575 4.138879 4.660642 4.591144 3.875185 23 C 4.716145 5.576505 6.321732 6.624442 6.135230 24 C 4.820864 5.567761 6.005757 6.185734 5.770225 25 C 6.076401 6.648186 6.898201 7.102473 6.836207 26 C 7.140147 7.693550 8.057461 8.377661 8.136417 27 C 8.348464 8.798857 9.029543 9.349407 9.199762 28 C 8.633510 8.990490 8.995561 9.219211 9.149825 29 C 7.788500 8.125226 7.983497 8.086758 8.024930 30 C 6.478363 6.915401 6.869632 6.946810 6.785796 31 C 9.999531 10.284653 10.206410 10.434233 10.433350 32 H 5.545085 6.156681 6.827331 6.427625 5.617481 33 H 5.554090 6.156219 6.029392 4.912745 3.902633 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477797 4.390896 4.382174 3.706150 2.727278 37 H 5.538456 6.342155 7.176939 7.585799 7.140507 38 H 7.184588 7.807521 8.355238 8.744756 8.444570 39 H 9.206289 9.654276 9.957060 10.338384 10.192633 40 H 8.290709 8.543382 8.221606 8.237951 8.248079 41 H 5.939069 6.357018 6.162045 6.097142 5.930222 42 H 4.315947 5.255398 5.274475 4.259531 2.958183 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297428 7.325428 9.051926 9.463195 10.891763 33 H 5.004943 6.456868 8.791493 8.601552 9.775745 34 H 2.958481 3.054348 4.257481 4.664564 6.008170 35 H 4.881895 5.286492 6.702432 6.299571 7.006726 36 H 1.085501 2.132696 4.487601 3.914778 4.949087 37 H 4.931515 3.482872 1.080120 2.213063 2.945924 38 H 6.298220 4.843585 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406311 40 H 6.949398 6.155281 5.899384 4.635143 3.406685 41 H 4.468916 3.733055 4.043139 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201739 7.348509 43 H 3.087604 4.117349 6.093127 6.141658 7.420865 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915169 13.234544 13.615061 12.741048 11.366028 33 H 11.059425 12.181480 12.161585 11.015801 9.766554 34 H 6.925854 8.205594 8.662961 7.960932 6.634015 35 H 8.109361 8.965330 8.854982 7.866509 6.880067 36 H 6.272945 7.337086 7.316463 6.227045 4.935373 37 H 2.908879 4.244459 5.283876 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615459 9.730319 9.748836 8.657895 7.388576 43 H 8.523362 9.739261 9.983633 9.070076 7.753096 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451881 4.168915 0.000000 34 H 10.059071 5.528208 6.130947 0.000000 35 H 9.979530 7.856910 7.020262 4.186049 0.000000 36 H 8.635643 6.863088 4.858801 3.969498 5.130489 37 H 6.626131 9.746416 9.768502 4.951928 7.499822 38 H 4.586280 11.770455 11.275095 6.809388 8.467336 39 H 2.674206 14.048221 13.162667 8.982755 9.873001 40 H 2.674191 13.215148 11.196164 8.583267 8.042738 41 H 4.599868 10.737717 8.880572 6.245333 6.215910 42 H 11.057462 5.194264 2.568160 4.799963 6.248132 43 H 11.346112 4.809640 3.514662 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626226 2.241132 0.000000 39 H 8.338196 4.694478 2.459335 0.000000 40 H 6.546279 6.338298 4.959181 4.301983 0.000000 41 H 4.127207 4.792618 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849708 10.701021 8.920907 43 H 3.241992 6.968879 8.559747 10.612530 9.504652 41 42 43 41 H 0.000000 42 H 6.565806 0.000000 43 H 7.118238 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969611885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2260 208. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000143 -0.000001042 2 9 0.000000194 0.000001455 -0.000000064 3 9 0.000000194 0.000001277 0.000001030 4 8 0.000000086 0.000000799 -0.000000837 5 1 0.000000106 0.000001280 -0.000000890 6 7 0.000000384 0.000002535 0.000000153 7 7 0.000000240 0.000001888 -0.000000528 8 7 0.000000250 0.000001592 -0.000000042 9 7 -0.000000104 -0.000000687 -0.000000001 10 7 -0.000000503 -0.000003695 0.000000655 11 6 0.000000347 0.000002496 -0.000000430 12 6 0.000000309 0.000002001 0.000000344 13 6 0.000000159 0.000000969 0.000000004 14 6 0.000000081 0.000000871 -0.000000176 15 6 0.000000067 0.000000883 0.000000164 16 6 0.000000204 0.000001054 -0.000000092 17 6 0.000000205 0.000001224 0.000000193 18 6 0.000000201 0.000001271 0.000000845 19 6 0.000000343 0.000001198 0.000001114 20 6 0.000000282 0.000001091 0.000000789 21 6 0.000000077 0.000000238 0.000000119 22 6 -0.000000049 -0.000000229 -0.000000347 23 6 -0.000000194 -0.000000830 -0.000000979 24 6 -0.000000190 -0.000001052 -0.000000400 25 6 -0.000000249 -0.000001620 -0.000000207 26 6 -0.000000324 -0.000002024 -0.000000598 27 6 -0.000000403 -0.000002575 -0.000000369 28 6 -0.000000383 -0.000002684 0.000000237 29 6 -0.000000304 -0.000002296 0.000000630 30 6 -0.000000248 -0.000001789 0.000000407 31 6 -0.000000444 -0.000003262 0.000000434 32 1 0.000000372 0.000002810 -0.000000706 33 1 0.000000330 0.000001852 0.000000799 34 1 0.000000104 0.000001017 -0.000000590 35 1 0.000000220 0.000001130 0.000001085 36 1 0.000000031 0.000000054 0.000000439 37 1 -0.000000250 -0.000001026 -0.000001379 38 1 -0.000000357 -0.000001928 -0.000001055 39 1 -0.000000466 -0.000002872 -0.000000671 40 1 -0.000000289 -0.000002410 0.000001102 41 1 -0.000000175 -0.000001451 0.000000711 42 1 0.000000155 0.000000825 0.000000450 43 1 0.000000086 0.000000764 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 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= -3.18D-11 DEPred=-1.99D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.31745986D-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: 0.84219 0.15781 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 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60381 R15 2.18836 0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00000 -0.00000 0.00000 -3.13101 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13651 D94 -0.00397 0.00000 -0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D104 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 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=-5.828077D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646395 5.301143 7.296652 2 9 0 -1.111863 7.921353 3.842724 3 9 0 3.888633 9.620270 3.883421 4 8 0 3.115105 5.624584 4.903704 5 1 0 3.257148 5.387646 3.965594 6 7 0 5.256334 7.457120 0.950216 7 7 0 4.349513 6.053195 2.457965 8 7 0 4.951251 7.088521 3.082094 9 7 0 2.054187 7.542692 8.479312 10 7 0 -0.390756 9.413282 15.446683 11 6 0 4.555719 6.320185 1.180932 12 6 0 5.483423 7.914742 2.169779 13 6 0 4.939477 7.173668 4.534492 14 6 0 3.539712 6.927070 5.063236 15 6 0 2.419462 8.005461 4.927342 16 6 0 1.063557 7.509348 4.595188 17 6 0 0.117131 8.360154 4.154988 18 6 0 0.345640 9.791480 4.256688 19 6 0 1.633278 10.180008 4.202790 20 6 0 2.658806 9.344513 4.365247 21 6 0 3.075385 7.577892 6.296566 22 6 0 2.296047 6.917894 7.364746 23 6 0 1.008691 5.522727 8.872145 24 6 0 1.323619 6.765062 9.351149 25 6 0 0.953266 7.318339 10.667588 26 6 0 0.296614 6.535775 11.626953 27 6 0 -0.052287 7.069703 12.857061 28 6 0 0.257845 8.404619 13.144276 29 6 0 0.916888 9.196078 12.197440 30 6 0 1.260118 8.651427 10.969061 31 6 0 -0.101462 8.963291 14.419622 32 1 0 4.187701 5.672910 0.398142 33 1 0 6.011155 8.818597 2.437634 34 1 0 0.834448 6.458544 4.722442 35 1 0 -0.485771 10.427446 4.555553 36 1 0 3.702615 8.371893 6.689579 37 1 0 0.444540 4.734087 9.348002 38 1 0 0.057931 5.498536 11.418950 39 1 0 -0.559968 6.460631 13.596312 40 1 0 1.154795 10.228739 12.426695 41 1 0 1.769999 9.254961 10.227803 42 1 0 5.325954 8.148645 4.820303 43 1 0 5.584727 6.391770 4.943931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944125 5.281376 0.000000 4 O 2.826291 4.926265 4.195811 0.000000 5 H 3.701075 5.052031 4.280260 0.977940 0.000000 6 N 7.612958 7.009710 3.892751 4.855215 4.167969 7 N 5.593328 5.935841 3.868897 2.772925 1.977160 8 N 5.646174 6.167131 2.860251 2.972004 2.558033 9 N 2.567007 5.627185 5.366911 4.194003 5.144414 10 N 9.353217 11.721677 12.331465 11.738811 12.701510 11 C 6.848696 6.462999 4.317292 4.051946 3.210959 12 C 6.916539 6.804160 2.896334 4.281134 3.816735 13 C 4.688311 6.136472 2.741173 2.421634 2.518680 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677580 3.695095 2.419884 2.480535 2.911980 16 C 3.537481 2.338462 3.597728 2.802921 3.116063 17 C 4.643947 1.341820 3.985707 4.126956 4.327976 18 C 5.576421 2.406877 3.566712 5.044957 5.287283 19 C 5.777151 3.573090 2.345619 4.841382 5.065565 20 C 5.095777 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865424 3.264344 2.399387 3.203693 22 C 1.743722 5.002541 4.686020 2.898316 3.849624 23 C 1.714043 5.961982 7.069037 4.493982 5.398893 24 C 2.543266 6.132808 6.680385 4.928476 5.885576 25 C 3.989075 7.155918 7.742105 6.384725 7.345215 26 C 4.700823 8.031055 9.076287 7.346852 8.293334 27 C 6.077127 9.116265 10.127312 8.681971 9.635344 28 C 6.764195 9.414272 10.021170 9.154209 10.116627 29 C 6.302414 8.691492 8.839350 8.413460 9.367191 30 C 4.986001 7.546124 7.619320 7.027895 7.980536 31 C 8.197746 10.676017 11.285566 10.585177 11.547823 32 H 7.361106 6.708652 5.274302 4.631726 3.697839 33 H 7.418467 7.315511 2.690368 4.966923 4.657321 34 H 2.936902 2.588791 4.475322 2.435107 2.754835 35 H 6.191827 2.679668 4.498744 6.012903 6.305321 36 H 3.745141 5.611307 3.076941 3.328997 4.065004 37 H 2.444187 6.548980 8.099271 5.260864 6.108046 38 H 4.422163 8.039755 9.404635 7.197960 8.111708 39 H 6.774819 9.877792 11.140628 9.474522 10.415008 40 H 7.130233 9.173132 8.990641 9.035290 9.972277 41 H 4.923373 7.131120 6.698749 6.582931 7.508861 42 H 5.270647 6.515582 2.260380 3.356441 3.554378 43 H 4.715423 6.956766 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142411 0.000000 10 N 15.680042 14.229095 13.668379 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412544 12 C 1.322241 2.198673 1.340958 7.190848 14.595471 13 C 3.609401 2.432177 1.454939 4.901294 12.349217 14 C 4.488282 2.864764 2.437915 3.775626 11.377425 15 C 4.915897 3.692461 3.264302 3.600566 10.978880 16 C 5.555890 4.181580 4.192935 4.008601 11.112827 17 C 6.123515 5.110285 5.112422 4.808348 11.352066 18 C 6.363717 5.765517 5.467843 5.080033 11.220575 19 C 5.578520 5.239555 4.671423 5.041949 11.450315 20 C 4.687412 4.162811 3.462843 4.531849 11.493597 21 C 5.775342 4.322380 3.753823 2.410076 9.955271 22 C 7.085213 5.388964 5.041857 1.300434 8.874885 23 C 9.194634 7.251496 7.177755 2.308168 7.766558 24 C 9.301659 7.561665 7.250198 1.377874 6.863504 25 C 10.628404 8.974019 8.577670 2.459861 5.388406 26 C 11.808488 10.036395 9.746065 3.743072 4.831445 27 C 13.042411 11.338004 10.981152 4.881151 3.508998 28 C 13.212786 11.681960 11.180682 5.072637 2.595990 29 C 12.180098 10.794351 10.188592 4.225116 3.509229 30 C 10.852344 9.419870 8.847111 2.838783 4.832691 31 C 14.573930 13.090497 12.553255 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168216 33 H 2.153088 3.226285 2.128824 7.333990 14.511150 34 H 5.897450 4.200935 4.476123 4.096000 11.191110 35 H 7.402233 6.849374 6.548336 5.492638 10.938659 36 H 6.015906 4.868408 4.027416 2.570610 9.722502 37 H 10.054406 8.028791 8.069411 3.351693 7.732172 38 H 11.851322 9.951110 9.796724 4.099400 5.634641 39 H 13.955145 12.179154 11.887663 5.847080 3.488646 40 H 12.498562 11.270182 10.563882 4.858558 3.489129 41 H 10.072754 8.790654 8.116340 2.463706 5.650720 42 H 3.932000 3.305297 2.070177 4.945704 12.132602 43 H 4.146393 2.796500 2.086430 5.127207 12.455670 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123135 2.682664 1.560882 0.000000 16 C 5.026574 5.057882 3.890902 2.586398 1.481530 17 C 5.719051 5.739036 4.980641 3.820039 2.454193 18 C 6.263779 5.854413 5.294662 4.365485 2.817868 19 C 5.707059 4.907971 4.480966 3.867359 2.423163 20 C 4.783795 3.852634 3.153200 2.665936 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175820 3.881169 2.616053 2.671885 23 C 8.507179 8.406347 6.082098 4.783935 4.869878 24 C 8.797547 8.378413 6.036685 4.829442 4.723296 25 C 10.196599 9.648357 7.316125 6.184785 5.964252 26 C 11.282987 10.873945 8.500946 7.331656 7.179919 27 C 12.574875 12.065495 9.705342 8.582920 8.358566 28 C 12.881699 12.164959 9.877312 8.846299 8.505875 29 C 11.953045 11.092748 8.887752 7.932495 7.518618 30 C 10.587877 9.788073 7.558117 6.561153 6.185768 31 C 14.280696 13.503668 11.239645 10.244331 9.867922 32 H 1.080353 3.137420 4.463947 4.874003 5.392690 33 H 3.152722 1.080370 2.872473 4.071817 4.445233 34 H 5.138998 5.499961 4.171090 2.766606 2.224231 35 H 7.326273 6.901947 6.326201 5.358627 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280007 9.329191 7.023239 5.722629 5.843324 38 H 11.212592 10.991869 8.604146 7.386380 7.348638 39 H 13.428761 13.007793 10.623977 9.478308 9.295942 40 H 12.381853 11.370837 9.270607 8.414831 7.923550 41 H 9.910551 8.973152 6.840406 5.934957 5.484336 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734911 4.063568 3.637936 2.650373 22 C 3.088576 4.138881 4.660645 4.591145 3.875186 23 C 4.716146 5.576508 6.321735 6.624444 6.135230 24 C 4.820867 5.567766 6.005763 6.185738 5.770226 25 C 6.076405 6.648193 6.898209 7.102478 6.836209 26 C 7.140151 7.693558 8.057470 8.377667 8.136420 27 C 8.348469 8.798866 9.029554 9.349414 9.199766 28 C 8.633515 8.990499 8.995572 9.219219 9.149828 29 C 7.788504 8.125233 7.983506 8.086765 8.024933 30 C 6.478367 6.915407 6.869640 6.946815 6.785798 31 C 9.999537 10.284662 10.206421 10.434241 10.433354 32 H 5.545085 6.156680 6.827329 6.427624 5.617482 33 H 5.554088 6.156216 6.029388 4.912741 3.902630 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390897 4.382176 3.706151 2.727278 37 H 5.538456 6.342157 7.176941 7.585800 7.140507 38 H 7.184593 7.807529 8.355247 8.744762 8.444573 39 H 9.206295 9.654286 9.957071 10.338392 10.192636 40 H 8.290713 8.543390 8.221615 8.237958 8.248082 41 H 5.939072 6.357022 6.162050 6.097146 5.930224 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126391 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297429 7.325428 9.051927 9.463196 10.891764 33 H 5.004942 6.456867 8.791492 8.601551 9.775744 34 H 2.958481 3.054349 4.257482 4.664566 6.008172 35 H 4.881896 5.286495 6.702436 6.299578 7.006736 36 H 1.085501 2.132696 4.487601 3.914777 4.949087 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298220 4.843585 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406311 40 H 6.949399 6.155281 5.899384 4.635143 3.406685 41 H 4.468916 3.733056 4.043139 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201738 7.348508 43 H 3.087604 4.117349 6.093127 6.141657 7.420863 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915170 13.234545 13.615062 12.741050 11.366030 33 H 11.059423 12.181478 12.161584 11.015800 9.766553 34 H 6.925858 8.205598 8.662965 7.960935 6.634017 35 H 8.109372 8.965343 8.854996 7.866521 6.880077 36 H 6.272945 7.337085 7.316462 6.227045 4.935373 37 H 2.908879 4.244459 5.283876 5.315239 4.317238 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615457 9.730317 9.748834 8.657894 7.388575 43 H 8.523359 9.739257 9.983630 9.070074 7.753095 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059076 5.528209 6.130946 0.000000 35 H 9.979544 7.856908 7.020258 4.186049 0.000000 36 H 8.635643 6.863088 4.858800 3.969498 5.130491 37 H 6.626131 9.746417 9.768501 4.951928 7.499825 38 H 4.586280 11.770455 11.275093 6.809392 8.467348 39 H 2.674206 14.048222 13.162665 8.982759 9.873015 40 H 2.674191 13.215150 11.196164 8.583270 8.042750 41 H 4.599868 10.737718 8.880571 6.245335 6.215918 42 H 11.057460 5.194264 2.568160 4.799963 6.248133 43 H 11.346109 4.809640 3.514663 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626225 2.241132 0.000000 39 H 8.338195 4.694478 2.459335 0.000000 40 H 6.546279 6.338297 4.959181 4.301983 0.000000 41 H 4.127208 4.792618 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849706 10.701019 8.920906 43 H 3.241992 6.968879 8.559744 10.612526 9.504651 41 42 43 41 H 0.000000 42 H 6.565806 0.000000 43 H 7.118238 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968398237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2864 1783. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 -0.000000142 -0.000001049 2 9 0.000000160 0.000001466 -0.000000075 3 9 0.000000137 0.000001263 0.000001032 4 8 0.000000101 0.000000804 -0.000000816 5 1 0.000000111 0.000001277 -0.000000883 6 7 0.000000383 0.000002532 0.000000188 7 7 0.000000201 0.000001876 -0.000000538 8 7 0.000000262 0.000001618 -0.000000018 9 7 -0.000000129 -0.000000678 -0.000000026 10 7 -0.000000529 -0.000003681 0.000000647 11 6 0.000000352 0.000002505 -0.000000443 12 6 0.000000335 0.000001993 0.000000306 13 6 0.000000155 0.000000963 0.000000028 14 6 0.000000046 0.000000868 -0.000000214 15 6 0.000000100 0.000000934 0.000000126 16 6 0.000000241 0.000001061 -0.000000082 17 6 0.000000209 0.000001135 0.000000243 18 6 0.000000199 0.000001319 0.000000843 19 6 0.000000398 0.000001203 0.000001124 20 6 0.000000298 0.000001053 0.000000788 21 6 0.000000049 0.000000240 0.000000090 22 6 -0.000000027 -0.000000236 -0.000000339 23 6 -0.000000176 -0.000000832 -0.000000980 24 6 -0.000000205 -0.000001043 -0.000000371 25 6 -0.000000242 -0.000001621 -0.000000209 26 6 -0.000000330 -0.000002020 -0.000000615 27 6 -0.000000429 -0.000002601 -0.000000384 28 6 -0.000000384 -0.000002675 0.000000239 29 6 -0.000000275 -0.000002287 0.000000604 30 6 -0.000000230 -0.000001796 0.000000419 31 6 -0.000000434 -0.000003265 0.000000459 32 1 0.000000356 0.000002818 -0.000000702 33 1 0.000000333 0.000001844 0.000000803 34 1 0.000000100 0.000001040 -0.000000600 35 1 0.000000203 0.000001137 0.000001104 36 1 0.000000027 0.000000035 0.000000443 37 1 -0.000000248 -0.000001030 -0.000001374 38 1 -0.000000368 -0.000001925 -0.000001057 39 1 -0.000000486 -0.000002868 -0.000000675 40 1 -0.000000280 -0.000002410 0.000001108 41 1 -0.000000161 -0.000001456 0.000000722 42 1 0.000000153 0.000000821 0.000000445 43 1 0.000000090 0.000000763 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.56115582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44011 0.55989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R44 2.71735 0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 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0.00000 0.00000 3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52024 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 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0.00489 0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13101 -0.00000 -0.00000 0.00000 -0.00000 -3.13101 D93 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.607740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646411 5.301137 7.296656 2 9 0 -1.111865 7.921360 3.842748 3 9 0 3.888633 9.620267 3.883416 4 8 0 3.115107 5.624582 4.903702 5 1 0 3.257144 5.387646 3.965591 6 7 0 5.256329 7.457121 0.950210 7 7 0 4.349504 6.053198 2.457959 8 7 0 4.951248 7.088520 3.082089 9 7 0 2.054192 7.542690 8.479312 10 7 0 -0.390778 9.413290 15.446670 11 6 0 4.555708 6.320189 1.180926 12 6 0 5.483424 7.914739 2.169773 13 6 0 4.939479 7.173665 4.534486 14 6 0 3.539715 6.927067 5.063234 15 6 0 2.419467 8.005459 4.927345 16 6 0 1.063559 7.509350 4.595198 17 6 0 0.117132 8.360158 4.155006 18 6 0 0.345644 9.791484 4.256708 19 6 0 1.633282 10.180009 4.202803 20 6 0 2.658810 9.344512 4.365251 21 6 0 3.075394 7.577889 6.296567 22 6 0 2.296057 6.917890 7.364747 23 6 0 1.008704 5.522721 8.872148 24 6 0 1.323626 6.765059 9.351149 25 6 0 0.953267 7.318338 10.667586 26 6 0 0.296615 6.535775 11.626951 27 6 0 -0.052291 7.069704 12.857056 28 6 0 0.257835 8.404623 13.144268 29 6 0 0.916878 9.196081 12.197432 30 6 0 1.260114 8.651428 10.969056 31 6 0 -0.101478 8.963298 14.419612 32 1 0 4.187684 5.672918 0.398136 33 1 0 6.011162 8.818590 2.437629 34 1 0 0.834449 6.458545 4.722450 35 1 0 -0.485764 10.427450 4.555581 36 1 0 3.702625 8.371888 6.689579 37 1 0 0.444555 4.734081 9.348006 38 1 0 0.057936 5.498535 11.418950 39 1 0 -0.559973 6.460633 13.596307 40 1 0 1.154781 10.228744 12.426686 41 1 0 1.769995 9.254962 10.227798 42 1 0 5.325957 8.148642 4.820297 43 1 0 5.584729 6.391767 4.943923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138398 0.000000 3 F 5.944127 5.281375 0.000000 4 O 2.826289 4.926267 4.195811 0.000000 5 H 3.701073 5.052033 4.280258 0.977940 0.000000 6 N 7.612959 7.009721 3.892748 4.855217 4.167971 7 N 5.593326 5.935842 3.868890 2.772924 1.977160 8 N 5.646173 6.167136 2.860248 2.972004 2.558033 9 N 2.567007 5.627169 5.366913 4.194003 5.144413 10 N 9.353217 11.721639 12.331466 11.738812 12.701509 11 C 6.848696 6.463005 4.317285 4.051946 3.210960 12 C 6.916539 6.804170 2.896335 4.281135 3.816737 13 C 4.688309 6.136474 2.741173 2.421634 2.518681 14 C 3.349093 4.910744 2.960918 1.379207 1.911671 15 C 3.677582 3.695095 2.419885 2.480535 2.911979 16 C 3.537485 2.338462 3.597728 2.802923 3.116062 17 C 4.643950 1.341820 3.985707 4.126958 4.327977 18 C 5.576423 2.406877 3.566712 5.044958 5.287284 19 C 5.777153 3.573089 2.345619 4.841383 5.065564 20 C 5.095779 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865423 3.264348 2.399387 3.203693 22 C 1.743722 5.002535 4.686022 2.898315 3.849623 23 C 1.714043 5.961975 7.069039 4.493981 5.398892 24 C 2.543266 6.132792 6.680388 4.928476 5.885575 25 C 3.989075 7.155895 7.742107 6.384726 7.345214 26 C 4.700823 8.031032 9.076289 7.346852 8.293333 27 C 6.077127 9.116237 10.127313 8.681972 9.635344 28 C 6.764195 9.414239 10.021171 9.154210 10.116626 29 C 6.302414 8.691459 8.839351 8.413461 9.367190 30 C 4.986001 7.546095 7.619322 7.027896 7.980535 31 C 8.197746 10.675981 11.285567 10.585178 11.547822 32 H 7.361105 6.708656 5.274293 4.631726 3.697839 33 H 7.418469 7.315525 2.690375 4.966925 4.657323 34 H 2.936906 2.588791 4.475321 2.435108 2.754835 35 H 6.191829 2.679668 4.498744 6.012903 6.305321 36 H 3.745140 5.611304 3.076947 3.328997 4.065005 37 H 2.444187 6.548974 8.099274 5.260863 6.108044 38 H 4.422164 8.039736 9.404637 7.197961 8.111708 39 H 6.774819 9.877764 11.140630 9.474522 10.415008 40 H 7.130233 9.173096 8.990642 9.035290 9.972276 41 H 4.923373 7.131092 6.698750 6.582931 7.508860 42 H 5.270646 6.515583 2.260382 3.356441 3.554379 43 H 4.715419 6.956768 3.797977 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142412 0.000000 10 N 15.680043 14.229094 13.668382 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412542 12 C 1.322241 2.198673 1.340958 7.190850 14.595475 13 C 3.609401 2.432177 1.454939 4.901296 12.349223 14 C 4.488283 2.864763 2.437915 3.775627 11.377426 15 C 4.915899 3.692457 3.264302 3.600562 10.978873 16 C 5.555895 4.181578 4.192937 4.008592 11.112810 17 C 6.123523 5.110284 5.112426 4.808335 11.352037 18 C 6.363726 5.765516 5.467846 5.080019 11.220543 19 C 5.578525 5.239552 4.671425 5.041939 11.450294 20 C 4.687414 4.162806 3.462843 4.531845 11.493588 21 C 5.775344 4.322378 3.753823 2.410076 9.955271 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194635 7.251494 7.177755 2.308168 7.766558 24 C 9.301660 7.561664 7.250199 1.377874 6.863504 25 C 10.628405 8.974017 8.577671 2.459861 5.388406 26 C 11.808490 10.036394 9.746066 3.743072 4.831445 27 C 13.042412 11.338003 10.981155 4.881151 3.508998 28 C 13.212787 11.681959 11.180685 5.072637 2.595990 29 C 12.180099 10.794350 10.188594 4.225116 3.509229 30 C 10.852344 9.419868 8.847113 2.838783 4.832691 31 C 14.573930 13.090496 12.553258 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168212 33 H 2.153087 3.226285 2.128824 7.333994 14.511157 34 H 5.897454 4.200933 4.476125 4.095993 11.191095 35 H 7.402242 6.849373 6.548339 5.492620 10.938618 36 H 6.015908 4.868407 4.027416 2.570611 9.722505 37 H 10.054406 8.028789 8.069411 3.351693 7.732172 38 H 11.851323 9.951109 9.796725 4.099401 5.634641 39 H 13.955147 12.179153 11.887666 5.847080 3.488646 40 H 12.498563 11.270180 10.563885 4.858558 3.489129 41 H 10.072755 8.790652 8.116342 2.463706 5.650720 42 H 3.931999 3.305297 2.070177 4.945707 12.132609 43 H 4.146392 2.796503 2.086430 5.127211 12.455681 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682663 1.560882 0.000000 16 C 5.026575 5.057888 3.890902 2.586399 1.481530 17 C 5.719055 5.739045 4.980643 3.820040 2.454194 18 C 6.263782 5.854422 5.294663 4.365485 2.817868 19 C 5.707059 4.907978 4.480966 3.867358 2.423162 20 C 4.783793 3.852638 3.153200 2.665935 1.471834 21 C 5.472013 4.789834 2.596755 1.469787 1.577284 22 C 6.610818 6.175822 3.881170 2.616053 2.671884 23 C 8.507178 8.406349 6.082098 4.783934 4.869877 24 C 8.797546 8.378415 6.036687 4.829442 4.723293 25 C 10.196598 9.648360 7.316128 6.184785 5.964247 26 C 11.282987 10.873948 8.500949 7.331656 7.179915 27 C 12.574874 12.065498 9.705346 8.582920 8.358561 28 C 12.881698 12.164962 9.877317 8.846300 8.505869 29 C 11.953044 11.092751 8.887757 7.932495 7.518611 30 C 10.587876 9.788077 7.558122 6.561154 6.185762 31 C 14.280694 13.503672 11.239651 10.244332 9.867915 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445239 34 H 5.138998 5.499966 4.171091 2.766607 2.224231 35 H 7.326277 6.901957 6.326201 5.358626 3.800607 36 H 5.939905 4.879434 2.758617 2.181523 2.210482 37 H 9.280006 9.329192 7.023239 5.722629 5.843324 38 H 11.212592 10.991872 8.604148 7.386381 7.348635 39 H 13.428760 13.007796 10.623981 9.478309 9.295937 40 H 12.381850 11.370841 9.270613 8.414832 7.923543 41 H 9.910549 8.973155 6.840411 5.934958 5.484329 42 H 4.145062 2.665480 1.087030 2.177596 2.911984 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635685 3.734909 4.063565 3.637934 2.650374 22 C 3.088572 4.138875 4.660639 4.591142 3.875185 23 C 4.716143 5.576502 6.321729 6.624440 6.135230 24 C 4.820859 5.567753 6.005750 6.185729 5.770223 25 C 6.076393 6.648174 6.898189 7.102465 6.836204 26 C 7.140140 7.693539 8.057451 8.377655 8.136415 27 C 8.348456 8.798844 9.029531 9.349399 9.199759 28 C 8.633500 8.990473 8.995544 9.219200 9.149820 29 C 7.788489 8.125207 7.983478 8.086745 8.024925 30 C 6.478353 6.915384 6.869614 6.946798 6.785791 31 C 9.999520 10.284635 10.206391 10.434221 10.433345 32 H 5.545084 6.156681 6.827330 6.427622 5.617478 33 H 5.554096 6.156228 6.029401 4.912752 3.902639 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390895 4.382172 3.706149 2.727278 37 H 5.538454 6.342152 7.176937 7.585798 7.140507 38 H 7.184585 7.807514 8.355232 8.744753 8.444570 39 H 9.206282 9.654265 9.957048 10.338377 10.192630 40 H 8.290696 8.543361 8.221583 8.237936 8.248073 41 H 5.939057 6.356999 6.162024 6.097128 5.930216 42 H 4.315947 5.255399 5.274475 4.259531 2.958183 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404357 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126391 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297427 7.325427 9.051925 9.463194 10.891761 33 H 5.004946 6.456870 8.791495 8.601555 9.775749 34 H 2.958481 3.054346 4.257479 4.664558 6.008162 35 H 4.881893 5.286487 6.702428 6.299561 7.006711 36 H 1.085501 2.132697 4.487601 3.914779 4.949089 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298220 4.843585 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406312 40 H 6.949399 6.155281 5.899384 4.635143 3.406685 41 H 4.468916 3.733056 4.043139 2.677195 2.147317 42 H 2.751394 4.143583 6.477008 6.201740 7.348511 43 H 3.087604 4.117349 6.093127 6.141660 7.420869 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915168 13.234542 13.615058 12.741046 11.366026 33 H 11.059428 12.181484 12.161590 11.015807 9.766558 34 H 6.925848 8.205586 8.662951 7.960921 6.634005 35 H 8.109348 8.965313 8.854960 7.866483 6.880044 36 H 6.272946 7.337088 7.316465 6.227048 4.935375 37 H 2.908879 4.244458 5.283876 5.315239 4.317238 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615461 9.730322 9.748840 8.657900 7.388581 43 H 8.523365 9.739265 9.983639 9.070083 7.753103 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451886 4.168915 0.000000 34 H 10.059061 5.528208 6.130953 0.000000 35 H 9.979505 7.856910 7.020271 4.186049 0.000000 36 H 8.635646 6.863088 4.858803 3.969497 5.130486 37 H 6.626131 9.746415 9.768503 4.951926 7.499819 38 H 4.586280 11.770453 11.275097 6.809384 8.467328 39 H 2.674206 14.048219 13.162670 8.982748 9.872986 40 H 2.674191 13.215145 11.196171 8.583255 8.042708 41 H 4.599868 10.737714 8.880577 6.245322 6.215884 42 H 11.057467 5.194264 2.568160 4.799964 6.248131 43 H 11.346119 4.809642 3.514659 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626226 2.241132 0.000000 39 H 8.338197 4.694478 2.459335 0.000000 40 H 6.546283 6.338297 4.959181 4.301983 0.000000 41 H 4.127211 4.792618 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849709 10.701024 8.920913 43 H 3.241992 6.968878 8.559748 10.612533 9.504661 41 42 43 41 H 0.000000 42 H 6.565811 0.000000 43 H 7.118245 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277757 0.0637780 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972205299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2630 636. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000146 -0.000000173 -0.000001033 2 9 0.000000262 0.000001442 -0.000000072 3 9 0.000000359 0.000001311 0.000001019 4 8 0.000000064 0.000000882 -0.000000815 5 1 0.000000141 0.000001264 -0.000000907 6 7 0.000000391 0.000002556 0.000000099 7 7 0.000000306 0.000001897 -0.000000533 8 7 0.000000213 0.000001597 -0.000000062 9 7 -0.000000065 -0.000000704 -0.000000008 10 7 -0.000000465 -0.000003712 0.000000653 11 6 0.000000343 0.000002421 -0.000000361 12 6 0.000000273 0.000002005 0.000000409 13 6 0.000000126 0.000000968 -0.000000041 14 6 0.000000158 0.000000723 -0.000000212 15 6 0.000000141 0.000000812 0.000000287 16 6 0.000000055 0.000001066 -0.000000118 17 6 0.000000230 0.000001397 0.000000171 18 6 0.000000296 0.000001175 0.000000866 19 6 0.000000071 0.000001199 0.000001096 20 6 0.000000201 0.000001165 0.000000812 21 6 0.000000032 0.000000249 0.000000048 22 6 -0.000000080 -0.000000195 -0.000000250 23 6 -0.000000207 -0.000000827 -0.000001010 24 6 -0.000000158 -0.000001056 -0.000000473 25 6 -0.000000265 -0.000001618 -0.000000198 26 6 -0.000000362 -0.000002033 -0.000000567 27 6 -0.000000383 -0.000002481 -0.000000344 28 6 -0.000000379 -0.000002708 0.000000256 29 6 -0.000000327 -0.000002332 0.000000702 30 6 -0.000000239 -0.000001754 0.000000405 31 6 -0.000000459 -0.000003272 0.000000380 32 1 0.000000386 0.000002810 -0.000000724 33 1 0.000000319 0.000001883 0.000000794 34 1 0.000000108 0.000000976 -0.000000579 35 1 0.000000277 0.000001102 0.000001045 36 1 0.000000045 0.000000070 0.000000449 37 1 -0.000000246 -0.000001025 -0.000001382 38 1 -0.000000365 -0.000001935 -0.000001072 39 1 -0.000000464 -0.000002873 -0.000000691 40 1 -0.000000269 -0.000002421 0.000001096 41 1 -0.000000161 -0.000001454 0.000000699 42 1 0.000000152 0.000000840 0.000000461 43 1 0.000000091 0.000000761 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000046 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= -4.09D-12 DEPred=-3.61D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.97265662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65801609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00001 0.00001 2.94965 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 0.00000 0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00000 -0.00000 2.03198 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94750 -0.00000 0.00000 0.00000 0.00000 1.94751 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10969 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01747 0.00000 0.00000 0.00000 0.00000 2.01748 A38 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 -0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 0.00000 0.00000 -0.00001 -0.00001 2.15348 A41 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12904 A43 2.08492 -0.00000 0.00000 0.00001 0.00001 2.08492 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A46 2.12848 0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 -0.00000 0.00000 -0.00000 -0.00000 1.93511 A48 1.94948 -0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A55 1.99651 0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13767 D3 -0.00908 -0.00000 0.00000 -0.00000 -0.00000 -0.00908 D4 3.13157 0.00000 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-0.00000 -2.56014 D41 2.45098 -0.00000 0.00000 -0.00001 -0.00001 2.45097 D42 -0.06921 0.00000 0.00000 -0.00000 -0.00000 -0.06921 D43 0.07406 0.00000 0.00000 0.00001 0.00001 0.07407 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 0.00001 0.00001 -2.39730 D46 0.19807 -0.00000 0.00000 -0.00000 -0.00000 0.19807 D47 -2.87019 0.00000 0.00000 0.00002 0.00002 -2.87017 D48 0.28648 0.00000 0.00000 0.00001 0.00001 0.28649 D49 -0.28117 0.00000 0.00000 0.00001 0.00001 -0.28116 D50 2.87549 -0.00000 0.00000 0.00001 0.00001 2.87550 D51 2.29927 0.00000 0.00000 0.00002 0.00002 2.29929 D52 -0.82725 0.00000 0.00000 0.00002 0.00002 -0.82723 D53 0.06234 -0.00000 0.00000 -0.00003 -0.00003 0.06231 D54 3.06664 -0.00000 0.00000 -0.00002 -0.00002 3.06662 D55 -2.48407 -0.00000 0.00000 -0.00002 -0.00002 -2.48409 D56 0.52024 -0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22965 -0.00000 0.00000 -0.00003 -0.00003 1.22962 D58 -2.04923 -0.00000 0.00000 -0.00002 -0.00002 -2.04925 D59 -0.20644 -0.00000 0.00000 -0.00001 -0.00001 -0.20645 D60 -2.55847 -0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00001 -0.00001 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50613 D70 -2.43522 -0.00000 0.00000 -0.00001 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00001 0.00001 2.65593 D73 2.74661 -0.00000 0.00000 0.00001 0.00001 2.74662 D74 -0.25212 -0.00000 0.00000 0.00001 0.00001 -0.25212 D75 -0.11290 -0.00000 0.00000 -0.00003 -0.00003 -0.11293 D76 3.01545 -0.00000 0.00000 -0.00003 -0.00003 3.01542 D77 1.20665 -0.00000 0.00000 -0.00002 -0.00002 1.20662 D78 -1.94818 -0.00000 0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73018 -0.00000 0.00000 -0.00003 -0.00003 -2.73021 D80 0.39818 -0.00000 0.00000 -0.00002 -0.00002 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D82 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13939 D83 -3.13236 -0.00000 0.00000 -0.00001 -0.00001 -3.13238 D84 0.00324 0.00000 0.00000 -0.00001 -0.00001 0.00323 D85 -3.05923 0.00000 0.00000 -0.00010 -0.00010 -3.05933 D86 0.08368 -0.00000 0.00000 -0.00010 -0.00010 0.08358 D87 0.08861 -0.00000 0.00000 -0.00011 -0.00011 0.08850 D88 -3.05167 -0.00000 0.00000 -0.00011 -0.00011 -3.05178 D89 -3.13540 -0.00000 0.00000 -0.00001 -0.00001 -3.13540 D90 0.01190 -0.00000 0.00000 -0.00001 -0.00001 0.01188 D91 0.00489 -0.00000 0.00000 -0.00001 -0.00001 0.00488 D92 -3.13101 0.00000 0.00000 -0.00001 -0.00001 -3.13102 D93 3.13650 0.00000 0.00000 0.00001 0.00001 3.13651 D94 -0.00397 0.00000 0.00000 0.00001 0.00001 -0.00397 D95 -0.00380 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 0.00000 0.00001 0.00001 3.13349 D100 -0.00538 -0.00000 0.00000 0.00001 0.00001 -0.00537 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-2.799443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646381 5.301153 7.296651 2 9 0 -1.111863 7.921276 3.842653 3 9 0 3.888605 9.620288 3.883438 4 8 0 3.115121 5.624591 4.903716 5 1 0 3.257184 5.387644 3.965611 6 7 0 5.256333 7.457138 0.950230 7 7 0 4.349560 6.053190 2.457986 8 7 0 4.951256 7.088543 3.082110 9 7 0 2.054171 7.542702 8.479313 10 7 0 -0.390682 9.413268 15.446720 11 6 0 4.555760 6.320178 1.180952 12 6 0 5.483401 7.914778 2.169790 13 6 0 4.939472 7.173699 4.534506 14 6 0 3.539707 6.927084 5.063242 15 6 0 2.419440 8.005459 4.927332 16 6 0 1.063550 7.509320 4.595163 17 6 0 0.117118 8.360103 4.154933 18 6 0 0.345600 9.791434 4.256616 19 6 0 1.633232 10.179988 4.202740 20 6 0 2.658770 9.344510 4.365231 21 6 0 3.075361 7.577909 6.296564 22 6 0 2.296029 6.917906 7.364745 23 6 0 1.008682 5.522734 8.872146 24 6 0 1.323608 6.765069 9.351151 25 6 0 0.953264 7.318343 10.667595 26 6 0 0.296512 6.535813 11.626918 27 6 0 -0.052369 7.069736 12.857034 28 6 0 0.257880 8.404614 13.144298 29 6 0 0.917019 9.196040 12.197502 30 6 0 1.260230 8.651394 10.969115 31 6 0 -0.101406 8.963281 14.419653 32 1 0 4.187769 5.672884 0.398166 33 1 0 6.011097 8.818655 2.437640 34 1 0 0.834455 6.458514 4.722428 35 1 0 -0.485830 10.427389 4.555452 36 1 0 3.702575 8.371922 6.689574 37 1 0 0.444544 4.734087 9.348008 38 1 0 0.057728 5.498605 11.418876 39 1 0 -0.560130 6.460690 13.596252 40 1 0 1.155017 10.228672 12.426794 41 1 0 1.770186 9.254903 10.227888 42 1 0 5.325934 8.148683 4.820314 43 1 0 5.584731 6.391812 4.943953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944116 5.281381 0.000000 4 O 2.826295 4.926257 4.195812 0.000000 5 H 3.701080 5.052027 4.280271 0.977940 0.000000 6 N 7.612955 7.009668 3.892764 4.855211 4.167964 7 N 5.593337 5.935839 3.868925 2.772929 1.977162 8 N 5.646177 6.167113 2.860260 2.972003 2.558029 9 N 2.567006 5.627229 5.366897 4.194002 5.144416 10 N 9.353220 11.721796 12.331449 11.738810 12.701513 11 C 6.848698 6.462980 4.317320 4.051944 3.210957 12 C 6.916535 6.804118 2.896331 4.281128 3.816729 13 C 4.688317 6.136464 2.741169 2.421634 2.518676 14 C 3.349096 4.910739 2.960915 1.379206 1.911671 15 C 3.677575 3.695094 2.419883 2.480536 2.911988 16 C 3.537475 2.338461 3.597732 2.802918 3.116067 17 C 4.643944 1.341820 3.985711 4.126951 4.327975 18 C 5.576420 2.406876 3.566712 5.044954 5.287283 19 C 5.777152 3.573092 2.345618 4.841384 5.065571 20 C 5.095772 4.064032 1.349323 3.786294 4.021764 21 C 2.868061 4.865431 3.264331 2.399386 3.203694 22 C 1.743722 5.002560 4.686007 2.898316 3.849627 23 C 1.714043 5.962006 7.069025 4.493985 5.398898 24 C 2.543266 6.132853 6.680372 4.928477 5.885581 25 C 3.989076 7.155985 7.742091 6.384726 7.345219 26 C 4.700824 8.031053 9.076266 7.346859 8.293341 27 C 6.077129 9.116289 10.127291 8.681976 9.635351 28 C 6.764198 9.414372 10.021155 9.154208 10.116631 29 C 6.302416 8.691656 8.839342 8.413454 9.367191 30 C 4.986002 7.546282 7.619313 7.027889 7.980536 31 C 8.197749 10.676129 11.285551 10.585176 11.547826 32 H 7.361110 6.708640 5.274336 4.631726 3.697839 33 H 7.418460 7.315457 2.690339 4.966916 4.657313 34 H 2.936892 2.588789 4.475327 2.435104 2.754841 35 H 6.191832 2.679664 4.498743 6.012902 6.305322 36 H 3.745143 5.611315 3.076918 3.328996 4.065004 37 H 2.444185 6.549008 8.099262 5.260865 6.108050 38 H 4.422165 8.039679 9.404611 7.197974 8.111720 39 H 6.774820 9.877774 11.140604 9.474530 10.415016 40 H 7.130235 9.173347 8.990638 9.035280 9.972276 41 H 4.923374 7.131339 6.698750 6.582919 7.508859 42 H 5.270652 6.515578 2.260370 3.356440 3.554375 43 H 4.715435 6.956758 3.797972 2.586353 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182191 6.613912 6.142407 0.000000 10 N 15.680033 14.229098 13.668366 7.617157 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412547 12 C 1.322241 2.198673 1.340958 7.190838 14.595451 13 C 3.609401 2.432175 1.454939 4.901288 12.349195 14 C 4.488277 2.864771 2.437914 3.775625 11.377420 15 C 4.915888 3.692477 3.264302 3.600574 10.978899 16 C 5.555870 4.181591 4.192928 4.008624 11.112879 17 C 6.123479 5.110288 5.112407 4.808387 11.352157 18 C 6.363680 5.765521 5.467828 5.080077 11.220675 19 C 5.578494 5.239568 4.671416 5.041978 11.450378 20 C 4.687402 4.162829 3.462843 4.531857 11.493619 21 C 5.775336 4.322387 3.753821 2.410075 9.955268 22 C 7.085208 5.388971 5.041856 1.300434 8.874884 23 C 9.194630 7.251504 7.177756 2.308167 7.766562 24 C 9.301654 7.561672 7.250196 1.377874 6.863505 25 C 10.628399 8.974025 8.577665 2.459860 5.388407 26 C 11.808486 10.036406 9.746072 3.743075 4.831445 27 C 13.042407 11.338014 10.981155 4.881153 3.508998 28 C 13.212779 11.681964 11.180673 5.072636 2.595990 29 C 12.180088 10.794351 10.188571 4.225112 3.509229 30 C 10.852334 9.419870 8.847092 2.838777 4.832691 31 C 14.573921 13.090500 12.553243 6.477051 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168230 33 H 2.153088 3.226285 2.128823 7.333971 14.511117 34 H 5.897434 4.200946 4.476118 4.096018 11.191156 35 H 7.402192 6.849377 6.548322 5.492696 10.938794 36 H 6.015901 4.868413 4.027414 2.570604 9.722487 37 H 10.054401 8.028797 8.069411 3.351693 7.732181 38 H 11.851325 9.951128 9.796744 4.099408 5.634641 39 H 13.955143 12.179166 11.887673 5.847083 3.488647 40 H 12.498549 11.270178 10.563852 4.858552 3.489129 41 H 10.072742 8.790649 8.116309 2.463695 5.650720 42 H 3.932001 3.305298 2.070178 4.945696 12.132574 43 H 4.146395 2.796488 2.086429 5.127199 12.455636 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537113 0.000000 14 C 4.058679 3.622921 1.516484 0.000000 15 C 4.630269 4.123120 2.682666 1.560885 0.000000 16 C 5.026572 5.057857 3.890899 2.586397 1.481529 17 C 5.719038 5.738998 4.980636 3.820038 2.454193 18 C 6.263767 5.854373 5.294659 4.365486 2.817868 19 C 5.707058 4.907939 4.480967 3.867364 2.423166 20 C 4.783805 3.852615 3.153201 2.665937 1.471834 21 C 5.472015 4.789823 2.596756 1.469786 1.577284 22 C 6.610821 6.175812 3.881169 2.616053 2.671887 23 C 8.507182 8.406341 6.082098 4.783935 4.869879 24 C 8.797550 8.378405 6.036681 4.829442 4.723303 25 C 10.196603 9.648346 7.316116 6.184783 5.964262 26 C 11.282992 10.873944 8.500958 7.331661 7.179912 27 C 12.574879 12.065490 9.705347 8.582922 8.358564 28 C 12.881703 12.164943 9.877295 8.846295 8.505891 29 C 11.953049 11.092722 8.887716 7.932485 7.518651 30 C 10.587881 9.788049 7.558082 6.561143 6.185802 31 C 14.280700 13.503650 11.239625 10.244326 9.867940 32 H 1.080353 3.137420 4.463946 4.874007 5.392702 33 H 3.152722 1.080371 2.872474 4.071805 4.445206 34 H 5.138998 5.499942 4.171088 2.766605 2.224231 35 H 7.326258 6.901906 6.326202 5.358632 3.800610 36 H 5.939907 4.879424 2.758617 2.181522 2.210481 37 H 9.280009 9.329185 7.023239 5.722629 5.843326 38 H 11.212598 10.991880 8.604180 7.386394 7.348615 39 H 13.428766 13.007793 10.623994 9.478314 9.295931 40 H 12.381856 11.370803 9.270554 8.414816 7.923596 41 H 9.910554 8.973118 6.840350 5.934940 5.484390 42 H 4.145064 2.665481 1.087029 2.177596 2.911987 43 H 3.901806 3.166334 1.093322 2.117278 3.552913 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758805 2.369150 1.346058 0.000000 20 C 2.442441 2.733730 2.358451 1.332724 0.000000 21 C 2.635687 3.734918 4.063579 3.637946 2.650372 22 C 3.088585 4.138898 4.660665 4.591160 3.875187 23 C 4.716155 5.576527 6.321756 6.624457 6.135230 24 C 4.820888 5.567804 6.005804 6.185764 5.770232 25 C 6.076435 6.648247 6.898267 7.102515 6.836220 26 C 7.140143 7.693555 8.057471 8.377664 8.136409 27 C 8.348474 8.798883 9.029574 9.349424 9.199760 28 C 8.633560 8.990577 8.995657 9.219273 9.149846 29 C 7.788584 8.125365 7.983651 8.086861 8.024974 30 C 6.478447 6.915536 6.869781 6.946911 6.785839 31 C 9.999586 10.284749 10.206516 10.434301 10.433374 32 H 5.545091 6.156675 6.827324 6.427631 5.617498 33 H 5.554051 6.156164 6.029331 4.912689 3.902593 34 H 1.082993 2.110134 3.400635 3.841548 3.432884 35 H 3.304131 2.190350 1.088585 2.162414 3.331263 36 H 3.477800 4.390905 4.382189 3.706161 2.727275 37 H 5.538467 6.342179 7.176964 7.585816 7.140508 38 H 7.184547 7.807469 8.355191 8.744723 8.444543 39 H 9.206278 9.654271 9.957058 10.338379 10.192619 40 H 8.290819 8.543564 8.221809 8.238090 8.248140 41 H 5.939190 6.357207 6.162256 6.097290 5.930291 42 H 4.315946 5.255396 5.274477 4.259535 2.958186 43 H 4.670284 5.864428 6.283180 5.523949 4.196974 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613842 2.216929 1.368218 0.000000 25 C 4.865859 3.587783 2.539866 1.475226 0.000000 26 C 6.100873 4.723366 3.020312 2.507310 1.401420 27 C 7.285651 5.975221 4.404359 3.778538 2.422137 28 C 7.450711 6.306154 5.207707 4.267534 2.792418 29 C 6.488286 5.517889 4.955761 3.765189 2.422329 30 C 5.126384 4.131507 3.774794 2.485970 1.400774 31 C 8.831516 7.726770 6.621517 5.705481 4.230377 32 H 6.297433 7.325434 9.051933 9.463204 10.891774 33 H 5.004927 6.456852 8.791480 8.601535 9.775724 34 H 2.958481 3.054354 4.257488 4.664583 6.008198 35 H 4.881914 5.286524 6.702466 6.299634 7.006815 36 H 1.085501 2.132695 4.487600 3.914774 4.949080 37 H 4.931514 3.482871 1.080120 2.213064 2.945927 38 H 6.298230 4.843592 2.718589 2.735300 2.162834 39 H 8.231064 6.870107 5.065383 4.654245 3.406312 40 H 6.949388 6.155276 5.899389 4.635143 3.406685 41 H 4.468904 3.733049 4.043144 2.677195 2.147317 42 H 2.751395 4.143581 6.477007 6.201732 7.348496 43 H 3.087607 4.117350 6.093129 6.141652 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790592 2.428141 1.399015 0.000000 30 C 2.416017 2.790841 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915176 13.234552 13.615074 12.741066 11.366045 33 H 11.059417 12.181466 12.161556 11.015759 9.766514 34 H 6.925847 8.205600 8.663004 7.961005 6.634087 35 H 8.109381 8.965377 8.855111 7.866710 6.880259 36 H 6.272952 7.337088 7.316450 6.227018 4.935345 37 H 2.908877 4.244461 5.283884 5.315250 4.317248 38 H 1.084481 2.132808 3.385561 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409071 2.155656 1.084226 2.150280 41 H 3.394474 3.874154 3.393450 2.147262 1.083372 42 H 8.615468 9.730320 9.748813 8.657850 7.388533 43 H 8.523381 9.739268 9.983604 9.070016 7.753038 31 32 33 34 35 31 C 0.000000 32 H 15.027502 0.000000 33 H 13.451849 4.168915 0.000000 34 H 10.059119 5.528216 6.130917 0.000000 35 H 9.979672 7.856899 7.020200 4.186048 0.000000 36 H 8.635629 6.863092 4.858785 3.969497 5.130512 37 H 6.626140 9.746422 9.768490 4.951936 7.499858 38 H 4.586280 11.770458 11.275103 6.809343 8.467287 39 H 2.674206 14.048226 13.162661 8.982741 9.873008 40 H 2.674191 13.215169 11.196110 8.583363 8.043003 41 H 4.599868 10.737738 8.880519 6.245437 6.216177 42 H 11.057435 5.194266 2.568161 4.799962 6.248139 43 H 11.346078 4.809630 3.514677 4.755906 7.299898 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626247 2.241119 0.000000 39 H 8.338205 4.694477 2.459334 0.000000 40 H 6.546241 6.338310 4.959181 4.301982 0.000000 41 H 4.127160 4.792629 4.296596 4.958212 2.482307 42 H 2.485812 7.482475 8.849741 10.701035 8.920843 43 H 3.241996 6.968879 8.559802 10.612556 9.504566 41 42 43 41 H 0.000000 42 H 6.565738 0.000000 43 H 7.118147 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277735 0.0637777 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3956456415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000036 -0.000033 0.000021 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3187 3144. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000000025 -0.000001084 2 9 0.000000194 0.000001474 -0.000000102 3 9 0.000000263 0.000001220 0.000001010 4 8 0.000000051 0.000000562 -0.000000871 5 1 0.000000058 0.000001344 -0.000000794 6 7 0.000000337 0.000002409 0.000000244 7 7 0.000000179 0.000001942 -0.000000539 8 7 0.000000220 0.000001526 -0.000000025 9 7 0.000000004 -0.000000628 -0.000000028 10 7 -0.000000589 -0.000003685 0.000000729 11 6 0.000000357 0.000002469 -0.000000658 12 6 0.000000383 0.000002217 0.000000415 13 6 0.000000280 0.000000958 0.000000113 14 6 -0.000000018 0.000001287 -0.000000143 15 6 0.000000111 0.000000582 0.000000185 16 6 0.000000204 0.000001067 -0.000000122 17 6 0.000000245 0.000001192 0.000000232 18 6 0.000000222 0.000001559 0.000000901 19 6 0.000000161 0.000000749 0.000001244 20 6 0.000000352 0.000001320 0.000000613 21 6 0.000000094 0.000000244 0.000000135 22 6 -0.000000019 -0.000000234 -0.000000474 23 6 -0.000000257 -0.000000997 -0.000000840 24 6 -0.000000266 -0.000001083 -0.000000499 25 6 -0.000000270 -0.000001712 -0.000000206 26 6 -0.000000443 -0.000002151 -0.000000408 27 6 -0.000000410 -0.000002705 -0.000000446 28 6 -0.000000441 -0.000002599 0.000000378 29 6 -0.000000278 -0.000002285 0.000000574 30 6 -0.000000179 -0.000001482 0.000000514 31 6 -0.000000282 -0.000003308 0.000000144 32 1 0.000000332 0.000002807 -0.000000667 33 1 0.000000370 0.000001799 0.000000799 34 1 0.000000133 0.000001051 -0.000000572 35 1 0.000000242 0.000001092 0.000001081 36 1 0.000000021 -0.000000003 0.000000386 37 1 -0.000000271 -0.000001020 -0.000001392 38 1 -0.000000333 -0.000001903 -0.000001049 39 1 -0.000000449 -0.000002896 -0.000000691 40 1 -0.000000309 -0.000002391 0.000001056 41 1 -0.000000224 -0.000001447 0.000000744 42 1 0.000000191 0.000000836 0.000000426 43 1 0.000000001 0.000000849 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 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 0.000000265 RMS 0.000000076 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= 7.19D-11 DEPred=-2.80D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.49479191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12696 0.87304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94965 -0.00000 -0.00001 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79968 -0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 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3.06663 D55 -2.48409 0.00000 0.00002 -0.00001 0.00001 -2.48408 D56 0.52023 0.00000 0.00001 -0.00001 0.00001 0.52023 D57 1.22962 0.00000 0.00002 -0.00002 0.00001 1.22963 D58 -2.04925 0.00000 0.00002 -0.00001 0.00001 -2.04925 D59 -0.20645 0.00000 0.00001 -0.00001 0.00000 -0.20644 D60 -2.55848 0.00000 0.00001 -0.00001 0.00000 -2.55848 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D64 -0.20999 -0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00001 -0.00000 0.00000 0.50813 D69 0.50613 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 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0.00001 -0.00000 0.00001 0.00489 D92 -3.13102 0.00000 0.00001 0.00000 0.00001 -3.13101 D93 3.13651 -0.00000 -0.00001 0.00000 -0.00000 3.13651 D94 -0.00397 -0.00000 -0.00000 0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13349 0.00000 -0.00001 -0.00000 -0.00001 3.13349 D100 -0.00537 0.00000 -0.00001 -0.00000 -0.00001 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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=-5.444416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646350 5.301164 7.296639 2 9 0 -1.111859 7.921327 3.842654 3 9 0 3.888626 9.620278 3.883432 4 8 0 3.115101 5.624590 4.903710 5 1 0 3.257161 5.387646 3.965604 6 7 0 5.256350 7.457118 0.950234 7 7 0 4.349545 6.053184 2.457983 8 7 0 4.951258 7.088526 3.082112 9 7 0 2.054171 7.542700 8.479313 10 7 0 -0.390688 9.413257 15.446722 11 6 0 4.555756 6.320171 1.180951 12 6 0 5.483421 7.914752 2.169795 13 6 0 4.939470 7.173680 4.534508 14 6 0 3.539701 6.927078 5.063240 15 6 0 2.419447 8.005464 4.927331 16 6 0 1.063550 7.509342 4.595160 17 6 0 0.117127 8.360138 4.154936 18 6 0 0.345625 9.791466 4.256627 19 6 0 1.633261 10.180003 4.202749 20 6 0 2.658791 9.344515 4.365232 21 6 0 3.075359 7.577905 6.296563 22 6 0 2.296020 6.917907 7.364741 23 6 0 1.008654 5.522743 8.872136 24 6 0 1.323599 6.765071 9.351148 25 6 0 0.953261 7.318342 10.667595 26 6 0 0.296599 6.535781 11.626954 27 6 0 -0.052283 7.069701 12.857070 28 6 0 0.257877 8.404608 13.144298 29 6 0 0.916930 9.196065 12.197467 30 6 0 1.260141 8.651421 10.969080 31 6 0 -0.101410 8.963273 14.419654 32 1 0 4.187757 5.672884 0.398162 33 1 0 6.011133 8.818619 2.437649 34 1 0 0.834444 6.458538 4.722418 35 1 0 -0.485796 10.427429 4.555471 36 1 0 3.702582 8.371910 6.689576 37 1 0 0.444498 4.734106 9.347991 38 1 0 0.057894 5.498549 11.418941 39 1 0 -0.559973 6.460631 13.596317 40 1 0 1.154859 10.228718 12.426733 41 1 0 1.770030 9.254953 10.227826 42 1 0 5.325940 8.148660 4.820318 43 1 0 5.584719 6.391787 4.943957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944118 5.281378 0.000000 4 O 2.826295 4.926259 4.195811 0.000000 5 H 3.701079 5.052028 4.280266 0.977940 0.000000 6 N 7.612956 7.009684 3.892760 4.855212 4.167965 7 N 5.593334 5.935841 3.868916 2.772927 1.977161 8 N 5.646177 6.167120 2.860257 2.972003 2.558030 9 N 2.567006 5.627229 5.366906 4.194002 5.144416 10 N 9.353218 11.721788 12.331466 11.738809 12.701512 11 C 6.848697 6.462989 4.317311 4.051945 3.210957 12 C 6.916537 6.804133 2.896332 4.281130 3.816731 13 C 4.688317 6.136466 2.741170 2.421634 2.518677 14 C 3.349096 4.910740 2.960916 1.379206 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911985 16 C 3.537470 2.338462 3.597730 2.802919 3.116066 17 C 4.643937 1.341820 3.985709 4.126952 4.327975 18 C 5.576412 2.406877 3.566713 5.044955 5.287284 19 C 5.777145 3.573090 2.345619 4.841382 5.065568 20 C 5.095770 4.064032 1.349323 3.786293 4.021761 21 C 2.868060 4.865430 3.264336 2.399386 3.203694 22 C 1.743722 5.002558 4.686013 2.898316 3.849626 23 C 1.714043 5.962002 7.069031 4.493984 5.398897 24 C 2.543266 6.132853 6.680381 4.928476 5.885579 25 C 3.989075 7.155985 7.742102 6.384724 7.345217 26 C 4.700823 8.031115 9.076283 7.346851 8.293336 27 C 6.077127 9.116340 10.127309 8.681970 9.635346 28 C 6.764196 9.414367 10.021169 9.154207 10.116629 29 C 6.302414 8.691596 8.839351 8.413458 9.367193 30 C 4.986001 7.546216 7.619320 7.027894 7.980538 31 C 8.197747 10.676122 11.285567 10.585175 11.547825 32 H 7.361108 6.708647 5.274325 4.631726 3.697839 33 H 7.418464 7.315476 2.690350 4.966918 4.657315 34 H 2.936890 2.588789 4.475325 2.435104 2.754838 35 H 6.191821 2.679667 4.498744 6.012902 6.305322 36 H 3.745143 5.611313 3.076928 3.328996 4.065004 37 H 2.444186 6.548996 8.099265 5.260866 6.108050 38 H 4.422163 8.039794 9.404629 7.197960 8.111710 39 H 6.774819 9.877861 11.140625 9.474520 10.415010 40 H 7.130233 9.173248 8.990644 9.035287 9.972280 41 H 4.923373 7.131217 6.698750 6.582929 7.508864 42 H 5.270653 6.515579 2.260373 3.356441 3.554376 43 H 4.715434 6.956761 3.797973 2.586354 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613910 6.142407 0.000000 10 N 15.680040 14.229097 13.668370 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412550 12 C 1.322241 2.198673 1.340958 7.190841 14.595460 13 C 3.609401 2.432176 1.454939 4.901286 12.349197 14 C 4.488279 2.864769 2.437915 3.775625 11.377422 15 C 4.915894 3.692473 3.264304 3.600577 10.978903 16 C 5.555879 4.181589 4.192931 4.008626 11.112879 17 C 6.123494 5.110289 5.112414 4.808387 11.352152 18 C 6.363697 5.765523 5.467836 5.080074 11.220669 19 C 5.578506 5.239565 4.671420 5.041977 11.450379 20 C 4.687408 4.162824 3.462844 4.531861 11.493626 21 C 5.775339 4.322385 3.753822 2.410075 9.955270 22 C 7.085210 5.388969 5.041856 1.300434 8.874885 23 C 9.194632 7.251501 7.177756 2.308168 7.766558 24 C 9.301656 7.561670 7.250196 1.377874 6.863504 25 C 10.628402 8.974023 8.577665 2.459861 5.388406 26 C 11.808486 10.036398 9.746061 3.743072 4.831445 27 C 13.042409 11.338007 10.981147 4.881151 3.508998 28 C 13.212784 11.681963 11.180675 5.072637 2.595990 29 C 12.180097 10.794355 10.188583 4.225116 3.509229 30 C 10.852342 9.419874 8.847104 2.838782 4.832691 31 C 14.573928 13.090499 12.553246 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168231 33 H 2.153088 3.226285 2.128824 7.333977 14.511129 34 H 5.897439 4.200942 4.476120 4.096023 11.191157 35 H 7.402211 6.849380 6.548329 5.492689 10.938781 36 H 6.015903 4.868412 4.027415 2.570604 9.722492 37 H 10.054404 8.028796 8.069412 3.351693 7.732173 38 H 11.851319 9.951113 9.796722 4.099401 5.634641 39 H 13.955143 12.179156 11.887658 5.847080 3.488646 40 H 12.498561 11.270185 10.563873 4.858558 3.489129 41 H 10.072753 8.790658 8.116332 2.463705 5.650720 42 H 3.932000 3.305298 2.070177 4.945695 12.132579 43 H 4.146394 2.796493 2.086429 5.127194 12.455634 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622923 1.516484 0.000000 15 C 4.630270 4.123127 2.682665 1.560884 0.000000 16 C 5.026575 5.057867 3.890900 2.586398 1.481530 17 C 5.719046 5.739013 4.980638 3.820038 2.454193 18 C 6.263776 5.854390 5.294661 4.365486 2.817868 19 C 5.707061 4.907952 4.480966 3.867360 2.423164 20 C 4.783804 3.852623 3.153200 2.665936 1.471834 21 C 5.472015 4.789826 2.596756 1.469787 1.577284 22 C 6.610821 6.175815 3.881168 2.616053 2.671887 23 C 8.507182 8.406344 6.082098 4.783936 4.869879 24 C 8.797550 8.378407 6.036679 4.829441 4.723305 25 C 10.196603 9.648349 7.316114 6.184783 5.964265 26 C 11.282991 10.873938 8.500938 7.331655 7.179930 27 C 12.574879 12.065487 9.705331 8.582918 8.358580 28 C 12.881705 12.164949 9.877296 8.846296 8.505894 29 C 11.953052 11.092737 8.887733 7.932492 7.518641 30 C 10.587884 9.788064 7.558101 6.561151 6.185789 31 C 14.280701 13.503657 11.239627 10.244328 9.867943 32 H 1.080353 3.137420 4.463947 4.874006 5.392701 33 H 3.152722 1.080370 2.872473 4.071809 4.445216 34 H 5.138998 5.499949 4.171088 2.766606 2.224231 35 H 7.326268 6.901924 6.326202 5.358629 3.800609 36 H 5.939907 4.879426 2.758616 2.181522 2.210481 37 H 9.280010 9.329188 7.023240 5.722630 5.843324 38 H 11.212594 10.991864 8.604142 7.386380 7.348643 39 H 13.428764 13.007785 10.623967 9.478306 9.295954 40 H 12.381860 11.370825 9.270585 8.414828 7.923577 41 H 9.910558 8.973141 6.840388 5.934954 5.484360 42 H 4.145064 2.665480 1.087029 2.177596 2.911986 43 H 3.901808 3.166332 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734916 4.063575 3.637941 2.650373 22 C 3.088584 4.138895 4.660660 4.591156 3.875188 23 C 4.716154 5.576523 6.321750 6.624453 6.135232 24 C 4.820890 5.567803 6.005800 6.185762 5.770235 25 C 6.076438 6.648247 6.898265 7.102516 6.836225 26 C 7.140179 7.693604 8.057518 8.377699 8.136433 27 C 8.348504 8.798924 9.029615 9.349455 9.199783 28 C 8.633560 8.990574 8.995652 9.219273 9.149853 29 C 7.788556 8.125317 7.983597 8.086828 8.024962 30 C 6.478414 6.915482 6.869721 6.946871 6.785824 31 C 9.999586 10.284744 10.206510 10.434302 10.433381 32 H 5.545091 6.156680 6.827331 6.427632 5.617495 33 H 5.554065 6.156183 6.029353 4.912709 3.902607 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390903 4.382185 3.706157 2.727276 37 H 5.538462 6.342169 7.176953 7.585807 7.140507 38 H 7.184609 7.807558 8.355277 8.744782 8.444579 39 H 9.206326 9.654339 9.957126 10.338429 10.192651 40 H 8.290771 8.543483 8.221720 8.238031 8.248116 41 H 5.939124 6.357104 6.162141 6.097210 5.930255 42 H 4.315946 5.255397 5.274476 4.259533 2.958185 43 H 4.670285 5.864429 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020312 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267533 2.792417 29 C 6.488292 5.517892 4.955757 3.765189 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831518 7.726771 6.621513 5.705479 4.230376 32 H 6.297433 7.325433 9.051932 9.463203 10.891774 33 H 5.004933 6.456857 8.791485 8.601540 9.775730 34 H 2.958482 3.054357 4.257490 4.664587 6.008203 35 H 4.881907 5.286515 6.702456 6.299626 7.006808 36 H 1.085501 2.132695 4.487601 3.914773 4.949080 37 H 4.931515 3.482872 1.080120 2.213063 2.945924 38 H 6.298220 4.843585 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406311 40 H 6.949397 6.155281 5.899384 4.635143 3.406685 41 H 4.468915 3.733055 4.043139 2.677195 2.147317 42 H 2.751395 4.143581 6.477007 6.201731 7.348496 43 H 3.087605 4.117347 6.093127 6.141646 7.420844 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234554 13.615074 12.741064 11.366043 33 H 11.059411 12.181464 12.161566 11.015781 9.766534 34 H 6.925883 8.205630 8.663006 7.960981 6.634059 35 H 8.109435 8.965423 8.855100 7.866638 6.880180 36 H 6.272941 7.337080 7.316453 6.227034 4.935362 37 H 2.908879 4.244459 5.283877 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615448 9.730304 9.748816 8.657873 7.388556 43 H 8.523344 9.739236 9.983601 9.070041 7.753066 31 32 33 34 35 31 C 0.000000 32 H 15.027503 0.000000 33 H 13.451860 4.168915 0.000000 34 H 10.059120 5.528214 6.130927 0.000000 35 H 9.979659 7.856909 7.020223 4.186049 0.000000 36 H 8.635633 6.863092 4.858790 3.969499 5.130504 37 H 6.626132 9.746421 9.768495 4.951934 7.499841 38 H 4.586280 11.770460 11.275084 6.809407 8.467389 39 H 2.674206 14.048230 13.162651 8.982788 9.873088 40 H 2.674191 13.215166 11.196141 8.583321 8.042885 41 H 4.599868 10.737733 8.880551 6.245380 6.216032 42 H 11.057439 5.194266 2.568160 4.799963 6.248136 43 H 11.346076 4.809634 3.514672 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626224 2.241131 0.000000 39 H 8.338190 4.694478 2.459335 0.000000 40 H 6.546266 6.338299 4.959181 4.301982 0.000000 41 H 4.127194 4.792619 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849702 10.701007 8.920880 43 H 3.241993 6.968880 8.559736 10.612507 9.504612 41 42 43 41 H 0.000000 42 H 6.565784 0.000000 43 H 7.118205 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277737 0.0637777 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3956624372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000070 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2316 1561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3297 2691. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000141 -0.000001095 2 9 0.000000251 0.000001493 -0.000000061 3 9 0.000000222 0.000001260 0.000000970 4 8 0.000000118 0.000000673 -0.000000782 5 1 0.000000084 0.000001303 -0.000000870 6 7 0.000000378 0.000002520 0.000000217 7 7 0.000000218 0.000001886 -0.000000553 8 7 0.000000202 0.000001578 0.000000038 9 7 -0.000000124 -0.000000628 0.000000003 10 7 -0.000000533 -0.000003674 0.000000683 11 6 0.000000358 0.000002531 -0.000000495 12 6 0.000000359 0.000002046 0.000000249 13 6 0.000000255 0.000000955 0.000000029 14 6 -0.000000056 0.000001008 -0.000000131 15 6 0.000000158 0.000000835 0.000000025 16 6 0.000000228 0.000001042 -0.000000091 17 6 0.000000070 0.000001213 0.000000227 18 6 0.000000230 0.000001337 0.000000827 19 6 0.000000309 0.000001169 0.000001143 20 6 0.000000246 0.000001084 0.000000875 21 6 0.000000158 0.000000202 0.000000126 22 6 -0.000000061 -0.000000231 -0.000000358 23 6 -0.000000180 -0.000000906 -0.000000971 24 6 -0.000000185 -0.000001034 -0.000000416 25 6 -0.000000246 -0.000001660 -0.000000227 26 6 -0.000000362 -0.000002073 -0.000000538 27 6 -0.000000430 -0.000002716 -0.000000436 28 6 -0.000000391 -0.000002619 0.000000292 29 6 -0.000000254 -0.000002277 0.000000528 30 6 -0.000000210 -0.000001680 0.000000444 31 6 -0.000000429 -0.000003276 0.000000417 32 1 0.000000346 0.000002811 -0.000000681 33 1 0.000000338 0.000001831 0.000000809 34 1 0.000000113 0.000001039 -0.000000584 35 1 0.000000217 0.000001091 0.000001091 36 1 0.000000015 0.000000035 0.000000431 37 1 -0.000000247 -0.000001000 -0.000001376 38 1 -0.000000361 -0.000001899 -0.000001051 39 1 -0.000000481 -0.000002871 -0.000000668 40 1 -0.000000288 -0.000002399 0.000001103 41 1 -0.000000186 -0.000001468 0.000000727 42 1 0.000000162 0.000000819 0.000000441 43 1 0.000000050 0.000000792 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000037 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= -4.73D-11 DEPred=-5.44D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.39221459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.03033 -0.03033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 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0.00000 0.00001 0.00001 3.06664 D55 -2.48408 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22963 0.00000 0.00000 0.00002 0.00002 1.22965 D58 -2.04925 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20644 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03008 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 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D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D93 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13651 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13349 0.00000 -0.00000 0.00000 0.00000 3.13349 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 -0.00000 0.00000 0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000031 0.000004 NO Predicted change in Energy=-1.045182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646394 5.301145 7.296650 2 9 0 -1.111864 7.921348 3.842724 3 9 0 3.888629 9.620270 3.883416 4 8 0 3.115108 5.624584 4.903707 5 1 0 3.257151 5.387646 3.965596 6 7 0 5.256334 7.457119 0.950217 7 7 0 4.349516 6.053194 2.457966 8 7 0 4.951251 7.088522 3.082095 9 7 0 2.054186 7.542694 8.479312 10 7 0 -0.390751 9.413279 15.446686 11 6 0 4.555722 6.320183 1.180934 12 6 0 5.483423 7.914743 2.169779 13 6 0 4.939477 7.173671 4.534493 14 6 0 3.539712 6.927071 5.063236 15 6 0 2.419461 8.005460 4.927341 16 6 0 1.063557 7.509346 4.595187 17 6 0 0.117129 8.360150 4.154988 18 6 0 0.345637 9.791477 4.256687 19 6 0 1.633274 10.180006 4.202788 20 6 0 2.658804 9.344512 4.365245 21 6 0 3.075385 7.577894 6.296566 22 6 0 2.296047 6.917896 7.364745 23 6 0 1.008690 5.522728 8.872143 24 6 0 1.323618 6.765063 9.351148 25 6 0 0.953265 7.318339 10.667588 26 6 0 0.296606 6.535778 11.626949 27 6 0 -0.052293 7.069705 12.857058 28 6 0 0.257847 8.404618 13.144277 29 6 0 0.916896 9.196076 12.197444 30 6 0 1.260124 8.651425 10.969064 31 6 0 -0.101458 8.963290 14.419624 32 1 0 4.187704 5.672907 0.398145 33 1 0 6.011154 8.818599 2.437633 34 1 0 0.834449 6.458542 4.722441 35 1 0 -0.485774 10.427442 4.555553 36 1 0 3.702612 8.371896 6.689578 37 1 0 0.444539 4.734089 9.348001 38 1 0 0.057916 5.498541 11.418944 39 1 0 -0.559980 6.460635 13.596306 40 1 0 1.154809 10.228735 12.426702 41 1 0 1.770010 9.254958 10.227808 42 1 0 5.325953 8.148649 4.820302 43 1 0 5.584728 6.391775 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826289 4.926267 4.195811 0.000000 5 H 3.701072 5.052033 4.280260 0.977940 0.000000 6 N 7.612957 7.009712 3.892749 4.855216 4.167970 7 N 5.593327 5.935842 3.868895 2.772925 1.977161 8 N 5.646173 6.167133 2.860249 2.972004 2.558033 9 N 2.567007 5.627184 5.366913 4.194002 5.144413 10 N 9.353217 11.721680 12.331469 11.738810 12.701508 11 C 6.848694 6.463001 4.317290 4.051946 3.210959 12 C 6.916538 6.804161 2.896333 4.281134 3.816736 13 C 4.688311 6.136472 2.741173 2.421634 2.518681 14 C 3.349093 4.910743 2.960918 1.379207 1.911671 15 C 3.677578 3.695095 2.419885 2.480535 2.911980 16 C 3.537478 2.338462 3.597728 2.802923 3.116063 17 C 4.643943 1.341820 3.985707 4.126958 4.327977 18 C 5.576417 2.406877 3.566712 5.044958 5.287285 19 C 5.777148 3.573089 2.345619 4.841383 5.065565 20 C 5.095775 4.064032 1.349322 3.786294 4.021757 21 C 2.868060 4.865424 3.264346 2.399387 3.203693 22 C 1.743722 5.002540 4.686021 2.898315 3.849623 23 C 1.714043 5.961978 7.069038 4.493981 5.398891 24 C 2.543266 6.132806 6.680387 4.928475 5.885575 25 C 3.989075 7.155917 7.742108 6.384724 7.345213 26 C 4.700823 8.031050 9.076289 7.346851 8.293332 27 C 6.077127 9.116261 10.127314 8.681970 9.635343 28 C 6.764195 9.414273 10.021174 9.154208 10.116626 29 C 6.302414 8.691498 8.839355 8.413459 9.367189 30 C 4.986001 7.546129 7.619324 7.027894 7.980535 31 C 8.197746 10.676019 11.285570 10.585175 11.547821 32 H 7.361103 6.708654 5.274299 4.631726 3.697839 33 H 7.418467 7.315512 2.690367 4.966924 4.657322 34 H 2.936899 2.588791 4.475322 2.435108 2.754835 35 H 6.191823 2.679668 4.498744 6.012904 6.305322 36 H 3.745141 5.611306 3.076944 3.328997 4.065004 37 H 2.444187 6.548976 8.099272 5.260862 6.108044 38 H 4.422164 8.039744 9.404636 7.197959 8.111706 39 H 6.774819 9.877785 11.140631 9.474521 10.415007 40 H 7.130233 9.173141 8.990647 9.035288 9.972276 41 H 4.923373 7.131130 6.698754 6.582929 7.508860 42 H 5.270648 6.515582 2.260381 3.356441 3.554378 43 H 4.715424 6.956767 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142410 0.000000 10 N 15.680043 14.229094 13.668379 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412544 12 C 1.322241 2.198673 1.340958 7.190848 14.595471 13 C 3.609401 2.432177 1.454939 4.901294 12.349216 14 C 4.488282 2.864764 2.437915 3.775626 11.377424 15 C 4.915897 3.692460 3.264302 3.600567 10.978883 16 C 5.555891 4.181581 4.192935 4.008601 11.112830 17 C 6.123516 5.110286 5.112423 4.808347 11.352068 18 C 6.363719 5.765518 5.467844 5.080032 11.220578 19 C 5.578521 5.239556 4.671423 5.041948 11.450318 20 C 4.687412 4.162810 3.462843 4.531850 11.493600 21 C 5.775342 4.322380 3.753822 2.410076 9.955271 22 C 7.085213 5.388963 5.041856 1.300434 8.874885 23 C 9.194633 7.251495 7.177754 2.308168 7.766558 24 C 9.301658 7.561664 7.250198 1.377874 6.863504 25 C 10.628404 8.974018 8.577669 2.459861 5.388406 26 C 11.808488 10.036394 9.746065 3.743072 4.831445 27 C 13.042411 11.338003 10.981152 4.881151 3.508998 28 C 13.212786 11.681959 11.180682 5.072637 2.595990 29 C 12.180099 10.794350 10.188591 4.225116 3.509229 30 C 10.852344 9.419869 8.847111 2.838782 4.832691 31 C 14.573930 13.090496 12.553254 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153088 3.226285 2.128824 7.333990 14.511150 34 H 5.897449 4.200934 4.476123 4.096001 11.191113 35 H 7.402235 6.849375 6.548337 5.492636 10.938662 36 H 6.015907 4.868408 4.027416 2.570609 9.722501 37 H 10.054404 8.028789 8.069411 3.351693 7.732172 38 H 11.851322 9.951110 9.796724 4.099401 5.634641 39 H 13.955145 12.179153 11.887664 5.847080 3.488646 40 H 12.498563 11.270181 10.563881 4.858558 3.489129 41 H 10.072754 8.790653 8.116339 2.463705 5.650720 42 H 3.931999 3.305297 2.070177 4.945704 12.132601 43 H 4.146393 2.796501 2.086430 5.127206 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123135 2.682663 1.560882 0.000000 16 C 5.026574 5.057882 3.890902 2.586399 1.481530 17 C 5.719053 5.739038 4.980642 3.820040 2.454194 18 C 6.263781 5.854414 5.294663 4.365485 2.817868 19 C 5.707060 4.907972 4.480966 3.867358 2.423162 20 C 4.783795 3.852634 3.153200 2.665935 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610818 6.175820 3.881169 2.616053 2.671885 23 C 8.507178 8.406347 6.082098 4.783934 4.869877 24 C 8.797546 8.378413 6.036685 4.829442 4.723296 25 C 10.196599 9.648357 7.316124 6.184785 5.964253 26 C 11.282987 10.873945 8.500947 7.331656 7.179919 27 C 12.574874 12.065495 9.705342 8.582919 8.358566 28 C 12.881699 12.164959 9.877311 8.846298 8.505877 29 C 11.953046 11.092747 8.887750 7.932494 7.518621 30 C 10.587878 9.788073 7.558115 6.561153 6.185771 31 C 14.280695 13.503668 11.239644 10.244330 9.867924 32 H 1.080353 3.137420 4.463947 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071817 4.445232 34 H 5.138997 5.499961 4.171090 2.766607 2.224232 35 H 7.326275 6.901949 6.326201 5.358627 3.800607 36 H 5.939906 4.879432 2.758617 2.181523 2.210482 37 H 9.280006 9.329190 7.023239 5.722629 5.843323 38 H 11.212591 10.991870 8.604148 7.386381 7.348636 39 H 13.428760 13.007793 10.623978 9.478308 9.295941 40 H 12.381853 11.370837 9.270604 8.414831 7.923555 41 H 9.910551 8.973151 6.840403 5.934956 5.484340 42 H 4.145063 2.665480 1.087030 2.177596 2.911984 43 H 3.901813 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635686 3.734910 4.063567 3.637935 2.650373 22 C 3.088575 4.138879 4.660643 4.591144 3.875185 23 C 4.716144 5.576504 6.321732 6.624441 6.135230 24 C 4.820866 5.567764 6.005761 6.185736 5.770226 25 C 6.076405 6.648192 6.898208 7.102477 6.836210 26 C 7.140149 7.693553 8.057465 8.377664 8.136419 27 C 8.348468 8.798863 9.029550 9.349412 9.199766 28 C 8.633516 8.990500 8.995573 9.219220 9.149830 29 C 7.788509 8.125238 7.983511 8.086769 8.024937 30 C 6.478371 6.915411 6.869644 6.946819 6.785802 31 C 9.999539 10.284664 10.206423 10.434243 10.433356 32 H 5.545085 6.156681 6.827331 6.427625 5.617482 33 H 5.554088 6.156217 6.029389 4.912741 3.902630 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382174 3.706149 2.727278 37 H 5.538454 6.342153 7.176938 7.585797 7.140506 38 H 7.184588 7.807520 8.355238 8.744756 8.444571 39 H 9.206292 9.654281 9.957065 10.338388 10.192635 40 H 8.290719 8.543398 8.221624 8.237965 8.248087 41 H 5.939078 6.357031 6.162059 6.097153 5.930230 42 H 4.315947 5.255399 5.274475 4.259531 2.958183 43 H 4.670286 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726770 6.621513 5.705479 4.230376 32 H 6.297428 7.325427 9.051925 9.463195 10.891763 33 H 5.004942 6.456866 8.791492 8.601551 9.775744 34 H 2.958482 3.054349 4.257480 4.664565 6.008173 35 H 4.881895 5.286492 6.702432 6.299575 7.006734 36 H 1.085501 2.132696 4.487602 3.914777 4.949087 37 H 4.931514 3.482872 1.080120 2.213063 2.945923 38 H 6.298220 4.843585 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406312 40 H 6.949398 6.155281 5.899384 4.635143 3.406685 41 H 4.468916 3.733055 4.043139 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201738 7.348508 43 H 3.087604 4.117349 6.093127 6.141656 7.420862 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915169 13.234543 13.615061 12.741050 11.366030 33 H 11.059424 12.181479 12.161584 11.015800 9.766552 34 H 6.925855 8.205597 8.662967 7.960939 6.634021 35 H 8.109366 8.965338 8.854996 7.866526 6.880082 36 H 6.272945 7.337086 7.316462 6.227044 4.935371 37 H 2.908878 4.244458 5.283877 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083372 42 H 8.615459 9.730318 9.748834 8.657892 7.388574 43 H 8.523361 9.739258 9.983628 9.070070 7.753091 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059078 5.528208 6.130945 0.000000 35 H 9.979546 7.856911 7.020259 4.186049 0.000000 36 H 8.635642 6.863089 4.858800 3.969498 5.130489 37 H 6.626131 9.746414 9.768501 4.951926 7.499820 38 H 4.586280 11.770453 11.275094 6.809387 8.467337 39 H 2.674206 14.048220 13.162666 8.982757 9.873008 40 H 2.674191 13.215151 11.196163 8.583276 8.042760 41 H 4.599868 10.737719 8.880570 6.245341 6.215928 42 H 11.057460 5.194264 2.568159 4.799963 6.248132 43 H 11.346106 4.809640 3.514663 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626226 2.241131 0.000000 39 H 8.338196 4.694478 2.459335 0.000000 40 H 6.546277 6.338298 4.959182 4.301983 0.000000 41 H 4.127205 4.792619 4.296596 4.958213 2.482307 42 H 2.485813 7.482478 8.849709 10.701021 8.920903 43 H 3.241992 6.968879 8.559747 10.612527 9.504645 41 42 43 41 H 0.000000 42 H 6.565803 0.000000 43 H 7.118232 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969245915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000027 -0.000014 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2131 1797. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000098 -0.000000978 2 9 0.000000010 0.000001386 -0.000000111 3 9 0.000000338 0.000001370 0.000001027 4 8 0.000000069 0.000000936 -0.000000865 5 1 0.000000143 0.000001251 -0.000000917 6 7 0.000000412 0.000002578 0.000000050 7 7 0.000000289 0.000001915 -0.000000499 8 7 0.000000288 0.000001616 -0.000000107 9 7 -0.000000007 -0.000000745 -0.000000166 10 7 -0.000000458 -0.000003730 0.000000594 11 6 0.000000324 0.000002409 -0.000000361 12 6 0.000000239 0.000001959 0.000000483 13 6 0.000000110 0.000000983 -0.000000067 14 6 0.000000191 0.000000740 -0.000000204 15 6 -0.000000202 0.000000739 0.000000289 16 6 0.000000156 0.000001124 -0.000000117 17 6 0.000000679 0.000001201 0.000000274 18 6 0.000000062 0.000001149 0.000000883 19 6 0.000000199 0.000001476 0.000001034 20 6 0.000000332 0.000000883 0.000000834 21 6 -0.000000060 0.000000288 0.000000106 22 6 -0.000000049 -0.000000190 -0.000000242 23 6 -0.000000222 -0.000000868 -0.000001043 24 6 -0.000000174 -0.000001034 -0.000000409 25 6 -0.000000277 -0.000001601 -0.000000144 26 6 -0.000000353 -0.000002010 -0.000000592 27 6 -0.000000379 -0.000002404 -0.000000324 28 6 -0.000000376 -0.000002764 0.000000185 29 6 -0.000000350 -0.000002335 0.000000773 30 6 -0.000000234 -0.000001813 0.000000376 31 6 -0.000000477 -0.000003236 0.000000484 32 1 0.000000397 0.000002811 -0.000000736 33 1 0.000000314 0.000001871 0.000000783 34 1 0.000000119 0.000001117 -0.000000603 35 1 0.000000267 0.000001148 0.000001058 36 1 0.000000048 0.000000055 0.000000439 37 1 -0.000000259 -0.000001055 -0.000001361 38 1 -0.000000365 -0.000001951 -0.000001081 39 1 -0.000000467 -0.000002872 -0.000000692 40 1 -0.000000268 -0.000002422 0.000001096 41 1 -0.000000144 -0.000001444 0.000000682 42 1 0.000000139 0.000000823 0.000000464 43 1 0.000000116 0.000000742 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000059 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= 6.37D-12 DEPred=-1.05D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.67884247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10292 0.89708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 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-0.00000 -0.00000 0.01189 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D93 3.13651 0.00000 0.00000 -0.00000 0.00000 3.13651 D94 -0.00397 0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D100 -0.00538 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.812149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646393 5.301146 7.296650 2 9 0 -1.111864 7.921339 3.842715 3 9 0 3.888626 9.620272 3.883419 4 8 0 3.115110 5.624585 4.903708 5 1 0 3.257154 5.387646 3.965598 6 7 0 5.256334 7.457122 0.950219 7 7 0 4.349521 6.053194 2.457969 8 7 0 4.951252 7.088525 3.082097 9 7 0 2.054184 7.542695 8.479312 10 7 0 -0.390742 9.413277 15.446690 11 6 0 4.555726 6.320183 1.180936 12 6 0 5.483421 7.914747 2.169780 13 6 0 4.939476 7.173674 4.534494 14 6 0 3.539712 6.927073 5.063237 15 6 0 2.419459 8.005460 4.927339 16 6 0 1.063556 7.509343 4.595184 17 6 0 0.117128 8.360144 4.154981 18 6 0 0.345632 9.791472 4.256678 19 6 0 1.633269 10.180004 4.202782 20 6 0 2.658799 9.344512 4.365243 21 6 0 3.075382 7.577896 6.296566 22 6 0 2.296044 6.917897 7.364745 23 6 0 1.008689 5.522729 8.872144 24 6 0 1.323617 6.765064 9.351148 25 6 0 0.953265 7.318340 10.667589 26 6 0 0.296595 6.535782 11.626946 27 6 0 -0.052302 7.069708 12.857055 28 6 0 0.257851 8.404618 13.144279 29 6 0 0.916911 9.196071 12.197451 30 6 0 1.260137 8.651421 10.969071 31 6 0 -0.101451 8.963289 14.419628 32 1 0 4.187712 5.672905 0.398147 33 1 0 6.011147 8.818605 2.437634 34 1 0 0.834449 6.458538 4.722439 35 1 0 -0.485781 10.427435 4.555540 36 1 0 3.702608 8.371899 6.689577 37 1 0 0.444539 4.734089 9.348002 38 1 0 0.057893 5.498549 11.418936 39 1 0 -0.559998 6.460641 13.596300 40 1 0 1.154835 10.228727 12.426713 41 1 0 1.770031 9.254951 10.227818 42 1 0 5.325950 8.148653 4.820304 43 1 0 5.584728 6.391779 4.943936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826290 4.926266 4.195811 0.000000 5 H 3.701073 5.052032 4.280261 0.977940 0.000000 6 N 7.612957 7.009706 3.892751 4.855215 4.167969 7 N 5.593328 5.935841 3.868899 2.772926 1.977161 8 N 5.646174 6.167130 2.860251 2.972004 2.558033 9 N 2.567007 5.627190 5.366911 4.194002 5.144413 10 N 9.353218 11.721695 12.331467 11.738810 12.701509 11 C 6.848695 6.462998 4.317294 4.051946 3.210959 12 C 6.916538 6.804155 2.896332 4.281133 3.816735 13 C 4.688312 6.136471 2.741172 2.421634 2.518680 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677578 3.695095 2.419884 2.480535 2.911981 16 C 3.537478 2.338462 3.597728 2.802922 3.116063 17 C 4.643943 1.341820 3.985707 4.126957 4.327976 18 C 5.576417 2.406877 3.566712 5.044958 5.287284 19 C 5.777148 3.573090 2.345619 4.841383 5.065566 20 C 5.095775 4.064032 1.349323 3.786294 4.021758 21 C 2.868060 4.865425 3.264344 2.399387 3.203693 22 C 1.743722 5.002543 4.686019 2.898315 3.849624 23 C 1.714043 5.961982 7.069036 4.493981 5.398892 24 C 2.543266 6.132812 6.680386 4.928475 5.885575 25 C 3.989075 7.155926 7.742106 6.384724 7.345214 26 C 4.700823 8.031051 9.076286 7.346852 8.293333 27 C 6.077127 9.116265 10.127312 8.681971 9.635344 28 C 6.764196 9.414286 10.021171 9.154208 10.116626 29 C 6.302414 8.691518 8.839353 8.413458 9.367190 30 C 4.986001 7.546148 7.619323 7.027893 7.980535 31 C 8.197747 10.676033 11.285568 10.585175 11.547822 32 H 7.361104 6.708652 5.274303 4.631726 3.697839 33 H 7.418466 7.315506 2.690364 4.966923 4.657321 34 H 2.936898 2.588791 4.475322 2.435107 2.754836 35 H 6.191824 2.679667 4.498744 6.012903 6.305321 36 H 3.745141 5.611307 3.076940 3.328997 4.065004 37 H 2.444186 6.548980 8.099271 5.260863 6.108044 38 H 4.422164 8.039737 9.404633 7.197961 8.111708 39 H 6.774819 9.877784 11.140627 9.474522 10.415008 40 H 7.130233 9.173167 8.990646 9.035287 9.972276 41 H 4.923373 7.131156 6.698754 6.582928 7.508860 42 H 5.270649 6.515582 2.260379 3.356441 3.554378 43 H 4.715425 6.956765 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613907 6.142410 0.000000 10 N 15.680041 14.229095 13.668377 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412544 12 C 1.322241 2.198673 1.340958 7.190847 14.595469 13 C 3.609401 2.432176 1.454939 4.901293 12.349213 14 C 4.488281 2.864765 2.437915 3.775626 11.377424 15 C 4.915895 3.692462 3.264302 3.600568 10.978885 16 C 5.555888 4.181582 4.192934 4.008604 11.112836 17 C 6.123511 5.110286 5.112421 4.808352 11.352080 18 C 6.363714 5.765518 5.467842 5.080038 11.220590 19 C 5.578517 5.239557 4.671422 5.041952 11.450326 20 C 4.687411 4.162812 3.462843 4.531851 11.493603 21 C 5.775341 4.322381 3.753822 2.410076 9.955271 22 C 7.085212 5.388964 5.041856 1.300434 8.874884 23 C 9.194633 7.251496 7.177755 2.308168 7.766558 24 C 9.301658 7.561665 7.250198 1.377874 6.863504 25 C 10.628403 8.974019 8.577669 2.459861 5.388406 26 C 11.808488 10.036396 9.746066 3.743072 4.831445 27 C 13.042411 11.338005 10.981153 4.881151 3.508998 28 C 13.212785 11.681960 11.180681 5.072636 2.595990 29 C 12.180097 10.794350 10.188588 4.225115 3.509229 30 C 10.852343 9.419869 8.847108 2.838782 4.832691 31 C 14.573929 13.090496 12.553253 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168218 33 H 2.153088 3.226285 2.128824 7.333988 14.511146 34 H 5.897447 4.200936 4.476122 4.096003 11.191118 35 H 7.402229 6.849375 6.548335 5.492644 10.938679 36 H 6.015906 4.868409 4.027416 2.570609 9.722500 37 H 10.054404 8.028790 8.069411 3.351693 7.732173 38 H 11.851322 9.951112 9.796727 4.099402 5.634641 39 H 13.955145 12.179155 11.887665 5.847081 3.488646 40 H 12.498561 11.270181 10.563878 4.858557 3.489129 41 H 10.072753 8.790652 8.116335 2.463704 5.650720 42 H 3.932000 3.305297 2.070177 4.945703 12.132598 43 H 4.146393 2.796499 2.086430 5.127205 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630263 4.123133 2.682663 1.560882 0.000000 16 C 5.026574 5.057879 3.890901 2.586398 1.481530 17 C 5.719051 5.739033 4.980641 3.820039 2.454193 18 C 6.263779 5.854409 5.294662 4.365485 2.817868 19 C 5.707059 4.907968 4.480966 3.867359 2.423163 20 C 4.783796 3.852631 3.153200 2.665936 1.471834 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610818 6.175819 3.881169 2.616053 2.671885 23 C 8.507178 8.406346 6.082098 4.783934 4.869877 24 C 8.797546 8.378412 6.036685 4.829442 4.723297 25 C 10.196599 9.648356 7.316123 6.184784 5.964254 26 C 11.282987 10.873945 8.500948 7.331656 7.179918 27 C 12.574875 12.065495 9.705343 8.582920 8.358566 28 C 12.881699 12.164957 9.877309 8.846298 8.505879 29 C 11.953046 11.092744 8.887746 7.932493 7.518625 30 C 10.587878 9.788070 7.558111 6.561151 6.185775 31 C 14.280696 13.503666 11.239641 10.244330 9.867926 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071815 4.445229 34 H 5.138997 5.499959 4.171090 2.766606 2.224231 35 H 7.326273 6.901943 6.326201 5.358627 3.800608 36 H 5.939906 4.879431 2.758617 2.181523 2.210482 37 H 9.280006 9.329190 7.023239 5.722629 5.843324 38 H 11.212592 10.991871 8.604152 7.386382 7.348633 39 H 13.428761 13.007793 10.623980 9.478309 9.295940 40 H 12.381853 11.370833 9.270598 8.414829 7.923560 41 H 9.910552 8.973147 6.840397 5.934954 5.484346 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901812 3.166328 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650373 22 C 3.088576 4.138882 4.660646 4.591146 3.875185 23 C 4.716145 5.576507 6.321735 6.624443 6.135230 24 C 4.820869 5.567769 6.005766 6.185740 5.770227 25 C 6.076409 6.648199 6.898215 7.102482 6.836211 26 C 7.140148 7.693553 8.057466 8.377664 8.136418 27 C 8.348469 8.798866 9.029554 9.349414 9.199765 28 C 8.633522 8.990510 8.995584 9.219227 9.149832 29 C 7.788518 8.125254 7.983529 8.086781 8.024942 30 C 6.478380 6.915427 6.869661 6.946830 6.785807 31 C 9.999545 10.284675 10.206435 10.434251 10.433359 32 H 5.545086 6.156680 6.827330 6.427625 5.617483 33 H 5.554084 6.156210 6.029382 4.912735 3.902626 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706151 2.727277 37 H 5.538456 6.342156 7.176941 7.585800 7.140506 38 H 7.184583 7.807514 8.355233 8.744753 8.444568 39 H 9.206291 9.654280 9.957065 10.338387 10.192634 40 H 8.290732 8.543418 8.221647 8.237980 8.248094 41 H 5.939092 6.357053 6.162084 6.097170 5.930237 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100870 4.723364 3.020312 2.507309 1.401420 27 C 7.285649 5.975220 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267533 2.792417 29 C 6.488292 5.517892 4.955758 3.765188 2.422328 30 C 5.126390 4.131510 3.774791 2.485970 1.400774 31 C 8.831519 7.726770 6.621513 5.705479 4.230376 32 H 6.297429 7.325428 9.051926 9.463196 10.891765 33 H 5.004941 6.456865 8.791490 8.601549 9.775742 34 H 2.958482 3.054350 4.257481 4.664568 6.008176 35 H 4.881898 5.286496 6.702436 6.299583 7.006744 36 H 1.085501 2.132696 4.487601 3.914777 4.949086 37 H 4.931514 3.482872 1.080120 2.213063 2.945924 38 H 6.298221 4.843586 2.718592 2.735299 2.162834 39 H 8.231061 6.870104 5.065383 4.654244 3.406312 40 H 6.949397 6.155280 5.899385 4.635143 3.406685 41 H 4.468914 3.733055 4.043140 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201738 7.348506 43 H 3.087604 4.117349 6.093128 6.141656 7.420861 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915169 13.234545 13.615063 12.741052 11.366032 33 H 11.059423 12.181477 12.161581 11.015795 9.766548 34 H 6.925855 8.205598 8.662972 7.960948 6.634030 35 H 8.109368 8.965344 8.855011 7.866550 6.880104 36 H 6.272946 7.337086 7.316460 6.227041 4.935368 37 H 2.908878 4.244459 5.283877 5.315241 4.317240 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083372 42 H 8.615460 9.730319 9.748831 8.657887 7.388569 43 H 8.523363 9.739259 9.983625 9.070063 7.753085 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451876 4.168915 0.000000 34 H 10.059083 5.528209 6.130942 0.000000 35 H 9.979562 7.856909 7.020252 4.186049 0.000000 36 H 8.635640 6.863089 4.858798 3.969498 5.130492 37 H 6.626132 9.746415 9.768499 4.951927 7.499825 38 H 4.586280 11.770453 11.275095 6.809382 8.467331 39 H 2.674206 14.048221 13.162665 8.982755 9.873009 40 H 2.674191 13.215153 11.196156 8.583287 8.042790 41 H 4.599868 10.737721 8.880564 6.245353 6.215959 42 H 11.057457 5.194265 2.568160 4.799963 6.248133 43 H 11.346102 4.809639 3.514664 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626229 2.241130 0.000000 39 H 8.338197 4.694477 2.459335 0.000000 40 H 6.546273 6.338299 4.959181 4.301983 0.000000 41 H 4.127200 4.792620 4.296596 4.958213 2.482307 42 H 2.485813 7.482478 8.849713 10.701022 8.920896 43 H 3.241993 6.968879 8.559754 10.612531 9.504635 41 42 43 41 H 0.000000 42 H 6.565795 0.000000 43 H 7.118221 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967703439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2610 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000123 -0.000000198 -0.000000990 2 9 0.000000201 0.000001445 -0.000000041 3 9 0.000000306 0.000001301 0.000001001 4 8 0.000000056 0.000000897 -0.000000854 5 1 0.000000122 0.000001272 -0.000000913 6 7 0.000000399 0.000002531 0.000000086 7 7 0.000000213 0.000001946 -0.000000517 8 7 0.000000286 0.000001568 -0.000000080 9 7 -0.000000130 -0.000000702 0.000000023 10 7 -0.000000517 -0.000003706 0.000000601 11 6 0.000000323 0.000002468 -0.000000381 12 6 0.000000301 0.000001962 0.000000423 13 6 0.000000104 0.000000977 -0.000000026 14 6 0.000000207 0.000000743 -0.000000243 15 6 0.000000102 0.000000791 0.000000331 16 6 0.000000100 0.000001074 -0.000000162 17 6 0.000000280 0.000001286 0.000000164 18 6 0.000000277 0.000001274 0.000000898 19 6 0.000000192 0.000001126 0.000001138 20 6 0.000000187 0.000001204 0.000000713 21 6 0.000000008 0.000000302 0.000000039 22 6 -0.000000052 -0.000000229 -0.000000268 23 6 -0.000000188 -0.000000779 -0.000000979 24 6 -0.000000175 -0.000001068 -0.000000449 25 6 -0.000000256 -0.000001614 -0.000000173 26 6 -0.000000286 -0.000002009 -0.000000631 27 6 -0.000000384 -0.000002539 -0.000000348 28 6 -0.000000389 -0.000002742 0.000000184 29 6 -0.000000330 -0.000002269 0.000000648 30 6 -0.000000264 -0.000001843 0.000000366 31 6 -0.000000451 -0.000003219 0.000000550 32 1 0.000000369 0.000002824 -0.000000724 33 1 0.000000348 0.000001863 0.000000794 34 1 0.000000104 0.000000974 -0.000000592 35 1 0.000000257 0.000001124 0.000001095 36 1 0.000000057 0.000000072 0.000000458 37 1 -0.000000240 -0.000001034 -0.000001388 38 1 -0.000000328 -0.000001944 -0.000001049 39 1 -0.000000450 -0.000002880 -0.000000663 40 1 -0.000000312 -0.000002397 0.000001093 41 1 -0.000000183 -0.000001440 0.000000700 42 1 0.000000151 0.000000838 0.000000462 43 1 0.000000106 0.000000752 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.59D-11 DEPred=-6.81D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.94273575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24027 0.75973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 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-0.00000 0.00000 0.00489 D92 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D93 3.13651 -0.00000 -0.00000 0.00000 0.00000 3.13651 D94 -0.00397 -0.00000 -0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 0.00000 -0.00000 -0.00000 -0.00000 3.13349 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.525912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646349 5.301163 7.296639 2 9 0 -1.111858 7.921326 3.842651 3 9 0 3.888628 9.620278 3.883436 4 8 0 3.115101 5.624590 4.903710 5 1 0 3.257159 5.387646 3.965604 6 7 0 5.256349 7.457121 0.950234 7 7 0 4.349544 6.053186 2.457983 8 7 0 4.951257 7.088526 3.082112 9 7 0 2.054171 7.542699 8.479313 10 7 0 -0.390687 9.413257 15.446722 11 6 0 4.555754 6.320174 1.180950 12 6 0 5.483421 7.914753 2.169796 13 6 0 4.939470 7.173679 4.534509 14 6 0 3.539701 6.927078 5.063241 15 6 0 2.419447 8.005464 4.927331 16 6 0 1.063551 7.509342 4.595160 17 6 0 0.117128 8.360137 4.154934 18 6 0 0.345626 9.791466 4.256625 19 6 0 1.633263 10.180003 4.202748 20 6 0 2.658792 9.344514 4.365233 21 6 0 3.075360 7.577904 6.296563 22 6 0 2.296019 6.917906 7.364741 23 6 0 1.008653 5.522743 8.872136 24 6 0 1.323599 6.765071 9.351148 25 6 0 0.953261 7.318342 10.667595 26 6 0 0.296601 6.535780 11.626955 27 6 0 -0.052281 7.069701 12.857071 28 6 0 0.257877 8.404608 13.144298 29 6 0 0.916928 9.196066 12.197467 30 6 0 1.260139 8.651421 10.969080 31 6 0 -0.101409 8.963273 14.419654 32 1 0 4.187754 5.672888 0.398161 33 1 0 6.011134 8.818619 2.437651 34 1 0 0.834444 6.458537 4.722418 35 1 0 -0.485795 10.427429 4.555467 36 1 0 3.702582 8.371909 6.689577 37 1 0 0.444497 4.734106 9.347991 38 1 0 0.057897 5.498548 11.418943 39 1 0 -0.559969 6.460631 13.596319 40 1 0 1.154856 10.228720 12.426732 41 1 0 1.770026 9.254954 10.227824 42 1 0 5.325942 8.148658 4.820319 43 1 0 5.584719 6.391785 4.943956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944117 5.281379 0.000000 4 O 2.826295 4.926258 4.195811 0.000000 5 H 3.701079 5.052025 4.280267 0.977940 0.000000 6 N 7.612957 7.009681 3.892760 4.855213 4.167966 7 N 5.593335 5.935837 3.868916 2.772928 1.977162 8 N 5.646178 6.167118 2.860257 2.972003 2.558031 9 N 2.567006 5.627231 5.366904 4.194002 5.144415 10 N 9.353218 11.721792 12.331463 11.738809 12.701512 11 C 6.848698 6.462984 4.317311 4.051945 3.210958 12 C 6.916538 6.804131 2.896333 4.281130 3.816731 13 C 4.688318 6.136466 2.741170 2.421634 2.518678 14 C 3.349097 4.910740 2.960915 1.379206 1.911671 15 C 3.677573 3.695094 2.419884 2.480535 2.911984 16 C 3.537470 2.338462 3.597731 2.802918 3.116063 17 C 4.643937 1.341820 3.985709 4.126951 4.327973 18 C 5.576413 2.406877 3.566713 5.044954 5.287282 19 C 5.777145 3.573091 2.345619 4.841382 5.065567 20 C 5.095769 4.064032 1.349323 3.786293 4.021760 21 C 2.868060 4.865430 3.264335 2.399387 3.203694 22 C 1.743722 5.002559 4.686011 2.898316 3.849626 23 C 1.714043 5.962003 7.069029 4.493984 5.398897 24 C 2.543266 6.132855 6.680379 4.928476 5.885579 25 C 3.989075 7.155988 7.742099 6.384725 7.345217 26 C 4.700823 8.031119 9.076281 7.346851 8.293336 27 C 6.077127 9.116344 10.127307 8.681970 9.635346 28 C 6.764196 9.414370 10.021166 9.154208 10.116629 29 C 6.302414 8.691597 8.839347 8.413458 9.367193 30 C 4.986001 7.546217 7.619316 7.027894 7.980538 31 C 8.197747 10.676125 11.285564 10.585175 11.547825 32 H 7.361109 6.708641 5.274325 4.631727 3.697840 33 H 7.418464 7.315475 2.690350 4.966919 4.657316 34 H 2.936890 2.588789 4.475325 2.435104 2.754837 35 H 6.191822 2.679666 4.498744 6.012902 6.305320 36 H 3.745143 5.611313 3.076924 3.328996 4.065004 37 H 2.444187 6.548998 8.099264 5.260867 6.108050 38 H 4.422163 8.039799 9.404628 7.197960 8.111710 39 H 6.774819 9.877866 11.140623 9.474521 10.415010 40 H 7.130233 9.173248 8.990640 9.035288 9.972279 41 H 4.923373 7.131217 6.698746 6.582929 7.508864 42 H 5.270653 6.515579 2.260373 3.356441 3.554376 43 H 4.715435 6.956760 3.797973 2.586353 2.717168 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613910 6.142407 0.000000 10 N 15.680040 14.229097 13.668370 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412549 12 C 1.322241 2.198673 1.340958 7.190840 14.595459 13 C 3.609401 2.432176 1.454939 4.901287 12.349198 14 C 4.488279 2.864769 2.437915 3.775625 11.377422 15 C 4.915892 3.692472 3.264303 3.600577 10.978903 16 C 5.555877 4.181586 4.192930 4.008627 11.112880 17 C 6.123490 5.110285 5.112411 4.808389 11.352155 18 C 6.363693 5.765519 5.467833 5.080076 11.220672 19 C 5.578503 5.239562 4.671418 5.041978 11.450380 20 C 4.687406 4.162822 3.462843 4.531860 11.493626 21 C 5.775339 4.322385 3.753822 2.410075 9.955270 22 C 7.085210 5.388969 5.041856 1.300434 8.874885 23 C 9.194632 7.251502 7.177756 2.308168 7.766558 24 C 9.301656 7.561670 7.250196 1.377874 6.863504 25 C 10.628402 8.974023 8.577665 2.459861 5.388406 26 C 11.808486 10.036399 9.746061 3.743072 4.831445 27 C 13.042409 11.338007 10.981147 4.881151 3.508998 28 C 13.212784 11.681963 11.180675 5.072637 2.595990 29 C 12.180096 10.794355 10.188583 4.225116 3.509229 30 C 10.852341 9.419874 8.847104 2.838783 4.832691 31 C 14.573927 13.090500 12.553246 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168230 33 H 2.153088 3.226285 2.128824 7.333976 14.511128 34 H 5.897439 4.200941 4.476119 4.096023 11.191158 35 H 7.402206 6.849375 6.548327 5.492692 10.938786 36 H 6.015903 4.868411 4.027414 2.570604 9.722492 37 H 10.054405 8.028797 8.069413 3.351693 7.732173 38 H 11.851319 9.951114 9.796722 4.099401 5.634641 39 H 13.955143 12.179157 11.887658 5.847080 3.488646 40 H 12.498560 11.270185 10.563873 4.858558 3.489129 41 H 10.072752 8.790658 8.116332 2.463705 5.650720 42 H 3.932000 3.305298 2.070178 4.945696 12.132579 43 H 4.146394 2.796493 2.086429 5.127194 12.455636 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622923 1.516484 0.000000 15 C 4.630268 4.123126 2.682665 1.560884 0.000000 16 C 5.026572 5.057865 3.890899 2.586397 1.481529 17 C 5.719041 5.739011 4.980637 3.820038 2.454193 18 C 6.263770 5.854387 5.294660 4.365485 2.817868 19 C 5.707057 4.907950 4.480966 3.867361 2.423165 20 C 4.783802 3.852621 3.153200 2.665936 1.471834 21 C 5.472015 4.789826 2.596756 1.469787 1.577284 22 C 6.610821 6.175815 3.881168 2.616053 2.671887 23 C 8.507183 8.406344 6.082098 4.783936 4.869879 24 C 8.797550 8.378407 6.036680 4.829441 4.723305 25 C 10.196603 9.648349 7.316115 6.184783 5.964265 26 C 11.282991 10.873938 8.500938 7.331655 7.179930 27 C 12.574879 12.065486 9.705331 8.582918 8.358580 28 C 12.881704 12.164948 9.877296 8.846296 8.505895 29 C 11.953051 11.092736 8.887734 7.932492 7.518641 30 C 10.587883 9.788063 7.558102 6.561151 6.185788 31 C 14.280701 13.503657 11.239627 10.244328 9.867943 32 H 1.080353 3.137420 4.463947 4.874006 5.392699 33 H 3.152722 1.080370 2.872473 4.071809 4.445216 34 H 5.138997 5.499948 4.171088 2.766605 2.224231 35 H 7.326263 6.901921 6.326202 5.358630 3.800609 36 H 5.939906 4.879426 2.758617 2.181522 2.210481 37 H 9.280011 9.329188 7.023241 5.722631 5.843324 38 H 11.212595 10.991864 8.604142 7.386380 7.348644 39 H 13.428765 13.007784 10.623967 9.478306 9.295954 40 H 12.381859 11.370824 9.270586 8.414828 7.923576 41 H 9.910557 8.973141 6.840389 5.934954 5.484359 42 H 4.145064 2.665480 1.087029 2.177596 2.911987 43 H 3.901808 3.166332 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635688 3.734916 4.063576 3.637942 2.650373 22 C 3.088585 4.138896 4.660661 4.591157 3.875187 23 C 4.716155 5.576524 6.321751 6.624454 6.135231 24 C 4.820891 5.567805 6.005802 6.185764 5.770235 25 C 6.076439 6.648249 6.898268 7.102517 6.836225 26 C 7.140181 7.693607 8.057522 8.377701 8.136433 27 C 8.348506 8.798927 9.029619 9.349457 9.199783 28 C 8.633561 8.990576 8.995655 9.219275 9.149852 29 C 7.788556 8.125318 7.983599 8.086828 8.024961 30 C 6.478414 6.915483 6.869722 6.946871 6.785823 31 C 9.999587 10.284747 10.206513 10.434303 10.433381 32 H 5.545088 6.156675 6.827325 6.427627 5.617492 33 H 5.554064 6.156182 6.029352 4.912708 3.902607 34 H 1.082993 2.110133 3.400635 3.841546 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390903 4.382185 3.706157 2.727275 37 H 5.538462 6.342170 7.176954 7.585808 7.140507 38 H 7.184612 7.807562 8.355281 8.744785 8.444580 39 H 9.206328 9.654343 9.957130 10.338431 10.192651 40 H 8.290770 8.543484 8.221720 8.238030 8.248115 41 H 5.939123 6.357104 6.162141 6.097209 5.930253 42 H 4.315947 5.255397 5.274477 4.259534 2.958186 43 H 4.670284 5.864428 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267533 2.792417 29 C 6.488292 5.517892 4.955757 3.765189 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831518 7.726771 6.621513 5.705479 4.230376 32 H 6.297433 7.325433 9.051932 9.463204 10.891774 33 H 5.004933 6.456857 8.791485 8.601540 9.775729 34 H 2.958482 3.054357 4.257490 4.664587 6.008203 35 H 4.881908 5.286517 6.702458 6.299629 7.006812 36 H 1.085501 2.132695 4.487601 3.914773 4.949080 37 H 4.931515 3.482872 1.080120 2.213063 2.945924 38 H 6.298220 4.843585 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406311 40 H 6.949397 6.155281 5.899384 4.635143 3.406685 41 H 4.468915 3.733056 4.043139 2.677195 2.147317 42 H 2.751395 4.143581 6.477007 6.201731 7.348496 43 H 3.087606 4.117347 6.093128 6.141647 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234554 13.615074 12.741063 11.366042 33 H 11.059410 12.181463 12.161565 11.015780 9.766534 34 H 6.925884 8.205631 8.663007 7.960981 6.634059 35 H 8.109440 8.965428 8.855105 7.866641 6.880183 36 H 6.272940 7.337079 7.316453 6.227034 4.935362 37 H 2.908879 4.244459 5.283877 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615447 9.730304 9.748816 8.657873 7.388557 43 H 8.523344 9.739237 9.983602 9.070043 7.753068 31 32 33 34 35 31 C 0.000000 32 H 15.027502 0.000000 33 H 13.451859 4.168915 0.000000 34 H 10.059121 5.528212 6.130927 0.000000 35 H 9.979664 7.856902 7.020221 4.186049 0.000000 36 H 8.635633 6.863091 4.858790 3.969499 5.130505 37 H 6.626132 9.746422 9.768495 4.951934 7.499844 38 H 4.586280 11.770461 11.275083 6.809409 8.467394 39 H 2.674206 14.048231 13.162651 8.982789 9.873094 40 H 2.674191 13.215165 11.196140 8.583320 8.042887 41 H 4.599868 10.737732 8.880551 6.245379 6.216033 42 H 11.057439 5.194266 2.568160 4.799963 6.248138 43 H 11.346077 4.809634 3.514672 4.755906 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626223 2.241132 0.000000 39 H 8.338190 4.694478 2.459335 0.000000 40 H 6.546266 6.338299 4.959181 4.301982 0.000000 41 H 4.127194 4.792619 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849701 10.701007 8.920881 43 H 3.241994 6.968881 8.559736 10.612507 9.504614 41 42 43 41 H 0.000000 42 H 6.565785 0.000000 43 H 7.118208 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277737 0.0637777 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3956843233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000032 0.000020 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2228 2135. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000021 -0.000000152 -0.000001083 2 9 0.000000391 0.000001534 -0.000000010 3 9 0.000000093 0.000001203 0.000000988 4 8 0.000000121 0.000000766 -0.000000779 5 1 0.000000082 0.000001299 -0.000000846 6 7 0.000000377 0.000002512 0.000000166 7 7 0.000000198 0.000001979 -0.000000539 8 7 0.000000174 0.000001504 0.000000010 9 7 -0.000000178 -0.000000550 -0.000000002 10 7 -0.000000593 -0.000003637 0.000000702 11 6 0.000000337 0.000002530 -0.000000413 12 6 0.000000400 0.000001998 0.000000283 13 6 0.000000171 0.000000948 0.000000055 14 6 -0.000000030 0.000000892 -0.000000171 15 6 0.000000492 0.000001000 0.000000078 16 6 0.000000196 0.000001043 -0.000000123 17 6 -0.000000266 0.000001308 0.000000158 18 6 0.000000327 0.000001330 0.000000838 19 6 0.000000326 0.000001042 0.000001186 20 6 0.000000226 0.000001174 0.000000830 21 6 0.000000147 0.000000189 0.000000001 22 6 -0.000000022 -0.000000276 -0.000000375 23 6 -0.000000151 -0.000000881 -0.000000984 24 6 -0.000000227 -0.000001126 -0.000000395 25 6 -0.000000221 -0.000001636 -0.000000235 26 6 -0.000000392 -0.000002094 -0.000000494 27 6 -0.000000418 -0.000002557 -0.000000392 28 6 -0.000000425 -0.000002589 0.000000372 29 6 -0.000000320 -0.000002352 0.000000616 30 6 -0.000000193 -0.000001625 0.000000489 31 6 -0.000000327 -0.000003400 0.000000190 32 1 0.000000321 0.000002830 -0.000000695 33 1 0.000000376 0.000001859 0.000000812 34 1 0.000000083 0.000000898 -0.000000579 35 1 0.000000234 0.000001073 0.000001112 36 1 0.000000000 0.000000023 0.000000448 37 1 -0.000000232 -0.000000997 -0.000001376 38 1 -0.000000349 -0.000001917 -0.000001063 39 1 -0.000000475 -0.000002869 -0.000000700 40 1 -0.000000293 -0.000002420 0.000001081 41 1 -0.000000169 -0.000001475 0.000000720 42 1 0.000000168 0.000000822 0.000000438 43 1 0.000000064 0.000000796 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000082 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.23D-11 DEPred=-1.53D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.44765936D-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: 0.90752 0.09248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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0.00000 0.00000 0.00003 0.00003 3.06666 D55 -2.48408 0.00000 0.00000 0.00002 0.00003 -2.48405 D56 0.52023 0.00000 0.00000 0.00002 0.00002 0.52025 D57 1.22963 0.00000 0.00000 0.00004 0.00005 1.22967 D58 -2.04925 0.00000 0.00000 0.00003 0.00003 -2.04921 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00002 0.00002 -2.55846 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00001 0.00001 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 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0.01190 D91 0.00489 0.00000 -0.00000 0.00000 0.00000 0.00489 D92 -3.13101 -0.00000 -0.00000 0.00000 0.00000 -3.13101 D93 3.13651 -0.00000 -0.00000 -0.00001 -0.00001 3.13650 D94 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-6.923924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646463 5.301114 7.296669 2 9 0 -1.111871 7.921386 3.842831 3 9 0 3.888635 9.620257 3.883396 4 8 0 3.115116 5.624574 4.903698 5 1 0 3.257132 5.387647 3.965581 6 7 0 5.256312 7.457121 0.950190 7 7 0 4.349468 6.053211 2.457938 8 7 0 4.951241 7.088515 3.082069 9 7 0 2.054210 7.542682 8.479310 10 7 0 -0.390853 9.413317 15.446626 11 6 0 4.555668 6.320205 1.180905 12 6 0 5.483428 7.914728 2.169754 13 6 0 4.939487 7.173654 4.534467 14 6 0 3.539728 6.927059 5.063229 15 6 0 2.419484 8.005453 4.927356 16 6 0 1.063567 7.509354 4.595229 17 6 0 0.117134 8.360172 4.155069 18 6 0 0.345657 9.791497 4.256783 19 6 0 1.633296 10.180012 4.202852 20 6 0 2.658824 9.344508 4.365266 21 6 0 3.075424 7.577875 6.296571 22 6 0 2.296089 6.917876 7.364752 23 6 0 1.008746 5.522703 8.872156 24 6 0 1.323648 6.765048 9.351149 25 6 0 0.953271 7.318335 10.667578 26 6 0 0.296623 6.535771 11.626946 27 6 0 -0.052302 7.069709 12.857042 28 6 0 0.257800 8.404636 13.144242 29 6 0 0.916839 9.196095 12.197404 30 6 0 1.260094 8.651433 10.969037 31 6 0 -0.101535 8.963319 14.419576 32 1 0 4.187622 5.672946 0.398115 33 1 0 6.011190 8.818565 2.437610 34 1 0 0.834455 6.458550 4.722475 35 1 0 -0.485740 10.427464 4.555684 36 1 0 3.702661 8.371871 6.689581 37 1 0 0.444603 4.734059 9.348018 38 1 0 0.057963 5.498525 11.418954 39 1 0 -0.559981 6.460638 13.596295 40 1 0 1.154722 10.228764 12.426648 41 1 0 1.769971 9.254967 10.227776 42 1 0 5.325971 8.148630 4.820277 43 1 0 5.584740 6.391753 4.943895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138408 0.000000 3 F 5.944137 5.281370 0.000000 4 O 2.826284 4.926277 4.195811 0.000000 5 H 3.701067 5.052038 4.280250 0.977940 0.000000 6 N 7.612961 7.009756 3.892736 4.855221 4.167976 7 N 5.593318 5.935843 3.868865 2.772922 1.977160 8 N 5.646168 6.167152 2.860240 2.972005 2.558037 9 N 2.567007 5.627115 5.366922 4.194004 5.144410 10 N 9.353217 11.721509 12.331469 11.738813 12.701505 11 C 6.848693 6.463020 4.317260 4.051947 3.210962 12 C 6.916541 6.804205 2.896337 4.281140 3.816743 13 C 4.688302 6.136481 2.741177 2.421634 2.518685 14 C 3.349090 4.910747 2.960922 1.379207 1.911670 15 C 3.677589 3.695096 2.419886 2.480535 2.911972 16 C 3.537495 2.338462 3.597725 2.802927 3.116060 17 C 4.643958 1.341820 3.985704 4.126965 4.327979 18 C 5.576428 2.406877 3.566711 5.044963 5.287285 19 C 5.777156 3.573087 2.345619 4.841383 5.065561 20 C 5.095786 4.064032 1.349322 3.786294 4.021750 21 C 2.868060 4.865416 3.264360 2.399387 3.203691 22 C 1.743722 5.002514 4.686033 2.898314 3.849620 23 C 1.714043 5.961947 7.069048 4.493978 5.398886 24 C 2.543266 6.132735 6.680396 4.928475 5.885571 25 C 3.989075 7.155813 7.742114 6.384726 7.345210 26 C 4.700823 8.030954 9.076296 7.346853 8.293330 27 C 6.077128 9.116142 10.127319 8.681973 9.635340 28 C 6.764195 9.414126 10.021176 9.154211 10.116622 29 C 6.302414 8.691342 8.839355 8.413461 9.367185 30 C 4.986001 7.545992 7.619327 7.027896 7.980530 31 C 8.197746 10.675857 11.285570 10.585178 11.547818 32 H 7.361100 6.708664 5.274262 4.631726 3.697839 33 H 7.418474 7.315571 2.690399 4.966932 4.657331 34 H 2.936919 2.588793 4.475317 2.435113 2.754830 35 H 6.191830 2.679669 4.498745 6.012905 6.305321 36 H 3.745137 5.611295 3.076967 3.328998 4.065005 37 H 2.444187 6.548950 8.099282 5.260859 6.108038 38 H 4.422164 8.039677 9.404645 7.197961 8.111705 39 H 6.774819 9.877673 11.140636 9.474523 10.415005 40 H 7.130233 9.172968 8.990645 9.035291 9.972272 41 H 4.923372 7.130987 6.698755 6.582931 7.508855 42 H 5.270640 6.515586 2.260391 3.356442 3.554382 43 H 4.715407 6.956775 3.797982 2.586353 2.717184 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182202 6.613899 6.142416 0.000000 10 N 15.680046 14.229089 13.668392 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811431 15.412534 12 C 1.322241 2.198673 1.340958 7.190859 14.595489 13 C 3.609401 2.432178 1.454939 4.901305 12.349244 14 C 4.488286 2.864756 2.437915 3.775628 11.377429 15 C 4.915904 3.692440 3.264300 3.600550 10.978848 16 C 5.555911 4.181568 4.192943 4.008562 11.112751 17 C 6.123553 5.110281 5.112439 4.808287 11.351935 18 C 6.363757 5.765512 5.467858 5.079967 11.220430 19 C 5.578547 5.239542 4.671431 5.041902 11.450216 20 C 4.687421 4.162790 3.462842 4.531831 11.493555 21 C 5.775348 4.322371 3.753823 2.410076 9.955272 22 C 7.085218 5.388955 5.041857 1.300434 8.874884 23 C 9.194637 7.251487 7.177754 2.308168 7.766557 24 C 9.301662 7.561657 7.250202 1.377874 6.863503 25 C 10.628408 8.974012 8.577677 2.459861 5.388406 26 C 11.808493 10.036390 9.746072 3.743072 4.831444 27 C 13.042416 11.337999 10.981161 4.881151 3.508997 28 C 13.212790 11.681954 11.180693 5.072637 2.595989 29 C 12.180101 10.794344 10.188602 4.225116 3.509229 30 C 10.852347 9.419862 8.847121 2.838783 4.832691 31 C 14.573932 13.090490 12.553266 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564641 16.168194 33 H 2.153088 3.226285 2.128824 7.334010 14.511181 34 H 5.897466 4.200922 4.476128 4.095969 11.191043 35 H 7.402275 6.849369 6.548349 5.492555 10.938469 36 H 6.015912 4.868402 4.027418 2.570618 9.722516 37 H 10.054408 8.028782 8.069409 3.351693 7.732171 38 H 11.851327 9.951106 9.796729 4.099401 5.634640 39 H 13.955150 12.179150 11.887672 5.847080 3.488645 40 H 12.498565 11.270174 10.563894 4.858558 3.489130 41 H 10.072756 8.790644 8.116349 2.463705 5.650720 42 H 3.931998 3.305296 2.070177 4.945717 12.132634 43 H 4.146390 2.796514 2.086431 5.127225 12.455718 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058675 3.622935 1.516484 0.000000 15 C 4.630253 4.123149 2.682660 1.560879 0.000000 16 C 5.026575 5.057908 3.890905 2.586400 1.481531 17 C 5.719064 5.739077 4.980648 3.820042 2.454194 18 C 6.263791 5.854455 5.294665 4.365484 2.817868 19 C 5.707060 4.908005 4.480966 3.867355 2.423160 20 C 4.783784 3.852653 3.153199 2.665935 1.471835 21 C 5.472010 4.789841 2.596755 1.469787 1.577285 22 C 6.610815 6.175828 3.881171 2.616053 2.671881 23 C 8.507174 8.406353 6.082098 4.783933 4.869875 24 C 8.797541 8.378423 6.036694 4.829443 4.723283 25 C 10.196592 9.648369 7.316140 6.184787 5.964232 26 C 11.282983 10.873957 8.500961 7.331658 7.179903 27 C 12.574869 12.065509 9.705360 8.582923 8.358544 28 C 12.881691 12.164974 9.877334 8.846302 8.505847 29 C 11.953036 11.092764 8.887776 7.932498 7.518587 30 C 10.587868 9.788088 7.558138 6.561156 6.185740 31 C 14.280686 13.503685 11.239670 10.244334 9.867891 32 H 1.080353 3.137420 4.463949 4.873997 5.392673 33 H 3.152722 1.080371 2.872471 4.071829 4.445260 34 H 5.138996 5.499981 4.171093 2.766608 2.224232 35 H 7.326288 6.901990 6.326200 5.358622 3.800605 36 H 5.939904 4.879441 2.758618 2.181524 2.210483 37 H 9.280002 9.329196 7.023238 5.722627 5.843323 38 H 11.212589 10.991880 8.604156 7.386382 7.348627 39 H 13.428756 13.007806 10.623995 9.478311 9.295922 40 H 12.381841 11.370854 9.270634 8.414835 7.923516 41 H 9.910540 8.973167 6.840428 5.934959 5.484305 42 H 4.145061 2.665478 1.087030 2.177596 2.911981 43 H 3.901820 3.166319 1.093321 2.117278 3.552907 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758798 2.369145 1.346056 0.000000 20 C 2.442441 2.733731 2.358455 1.332723 0.000000 21 C 2.635683 3.734902 4.063555 3.637926 2.650374 22 C 3.088561 4.138856 4.660617 4.591126 3.875182 23 C 4.716132 5.576480 6.321706 6.624425 6.135228 24 C 4.820831 5.567706 6.005700 6.185695 5.770211 25 C 6.076354 6.648108 6.898118 7.102416 6.836185 26 C 7.140105 7.693478 8.057385 8.377610 8.136399 27 C 8.348414 8.798770 9.029450 9.349344 9.199738 28 C 8.633447 8.990384 8.995445 9.219133 9.149792 29 C 7.788432 8.125112 7.983371 8.086672 8.024893 30 C 6.478302 6.915298 6.869519 6.946732 6.785763 31 C 9.999463 10.284537 10.206283 10.434147 10.433313 32 H 5.545077 6.156683 6.827332 6.427616 5.617462 33 H 5.554126 6.156271 6.029448 4.912796 3.902670 34 H 1.082993 2.110134 3.400637 3.841541 3.432882 35 H 3.304131 2.190352 1.088585 2.162414 3.331266 36 H 3.477795 4.390887 4.382159 3.706138 2.727280 37 H 5.538446 6.342133 7.176917 7.585784 7.140506 38 H 7.184560 7.807468 8.355182 8.744720 8.444559 39 H 9.206243 9.654195 9.956972 10.338326 10.192610 40 H 8.290634 8.543257 8.221465 8.237853 8.248036 41 H 5.939003 6.356910 6.161923 6.097056 5.930185 42 H 4.315948 5.255401 5.274473 4.259528 2.958181 43 H 4.670289 5.864438 6.283181 5.523944 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539865 1.475226 0.000000 26 C 6.100870 4.723364 3.020313 2.507309 1.401420 27 C 7.285650 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126391 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726770 6.621512 5.705479 4.230375 32 H 6.297422 7.325420 9.051917 9.463184 10.891749 33 H 5.004959 6.456882 8.791504 8.601570 9.775766 34 H 2.958481 3.054339 4.257470 4.664535 6.008129 35 H 4.881877 5.286458 6.702395 6.299497 7.006618 36 H 1.085500 2.132698 4.487602 3.914783 4.949095 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298220 4.843586 2.718594 2.735299 2.162834 39 H 8.231061 6.870104 5.065384 4.654244 3.406311 40 H 6.949399 6.155281 5.899384 4.635143 3.406685 41 H 4.468917 3.733055 4.043139 2.677195 2.147317 42 H 2.751394 4.143585 6.477010 6.201749 7.348526 43 H 3.087602 4.117351 6.093128 6.141672 7.420890 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437958 2.455467 3.722570 32 H 11.915157 13.234529 13.615042 12.741028 11.366010 33 H 11.059444 12.181502 12.161612 11.015830 9.766580 34 H 6.925817 8.205550 8.662907 7.960873 6.633962 35 H 8.109260 8.965207 8.854830 7.866345 6.879921 36 H 6.272952 7.337094 7.316474 6.227059 4.935386 37 H 2.908879 4.244458 5.283876 5.315239 4.317238 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083372 42 H 8.615474 9.730339 9.748861 8.657923 7.388601 43 H 8.523385 9.739290 9.983670 9.070117 7.753131 31 32 33 34 35 31 C 0.000000 32 H 15.027467 0.000000 33 H 13.451909 4.168915 0.000000 34 H 10.059012 5.528199 6.130976 0.000000 35 H 9.979363 7.856915 7.020319 4.186050 0.000000 36 H 8.635655 6.863084 4.858816 3.969497 5.130465 37 H 6.626130 9.746407 9.768511 4.951919 7.499790 38 H 4.586280 11.770446 11.275111 6.809363 8.467262 39 H 2.674205 14.048208 13.162688 8.982714 9.872886 40 H 2.674191 13.215126 11.196196 8.583203 8.042553 41 H 4.599868 10.737697 8.880600 6.245277 6.215755 42 H 11.057490 5.194263 2.568159 4.799965 6.248126 43 H 11.346153 4.809650 3.514647 4.755912 7.299889 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626229 2.241133 0.000000 39 H 8.338203 4.694478 2.459335 0.000000 40 H 6.546295 6.338297 4.959182 4.301983 0.000000 41 H 4.127223 4.792618 4.296596 4.958213 2.482307 42 H 2.485814 7.482479 8.849718 10.701040 8.920939 43 H 3.241991 6.968877 8.559761 10.612557 9.504698 41 42 43 41 H 0.000000 42 H 6.565833 0.000000 43 H 7.118276 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277775 0.0637782 0.0619036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3986958147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000066 -0.000035 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000000222 -0.000000959 2 9 0.000000123 0.000001371 -0.000000053 3 9 0.000000291 0.000001334 0.000001083 4 8 0.000000002 0.000001207 -0.000000860 5 1 0.000000189 0.000001204 -0.000000990 6 7 0.000000403 0.000002601 0.000000024 7 7 0.000000295 0.000001901 -0.000000514 8 7 0.000000348 0.000001656 -0.000000180 9 7 -0.000000121 -0.000000842 -0.000000004 10 7 -0.000000424 -0.000003753 0.000000523 11 6 0.000000276 0.000002379 -0.000000239 12 6 0.000000241 0.000001888 0.000000516 13 6 -0.000000073 0.000001005 -0.000000080 14 6 0.000000419 0.000000326 -0.000000279 15 6 -0.000000004 0.000000964 0.000000494 16 6 0.000000065 0.000001024 -0.000000124 17 6 0.000000427 0.000001410 0.000000143 18 6 0.000000249 0.000001007 0.000000880 19 6 0.000000293 0.000001342 0.000001047 20 6 0.000000151 0.000001148 0.000000689 21 6 -0.000000137 0.000000320 -0.000000043 22 6 -0.000000051 -0.000000171 -0.000000172 23 6 -0.000000189 -0.000000613 -0.000001010 24 6 -0.000000171 -0.000001055 -0.000000382 25 6 -0.000000257 -0.000001549 -0.000000160 26 6 -0.000000223 -0.000001913 -0.000000786 27 6 -0.000000388 -0.000002463 -0.000000314 28 6 -0.000000338 -0.000002876 0.000000023 29 6 -0.000000298 -0.000002250 0.000000665 30 6 -0.000000307 -0.000002061 0.000000278 31 6 -0.000000611 -0.000003071 0.000000890 32 1 0.000000428 0.000002824 -0.000000770 33 1 0.000000303 0.000001899 0.000000772 34 1 0.000000105 0.000000977 -0.000000596 35 1 0.000000251 0.000001190 0.000001078 36 1 0.000000082 0.000000102 0.000000484 37 1 -0.000000240 -0.000001075 -0.000001371 38 1 -0.000000362 -0.000001970 -0.000001075 39 1 -0.000000483 -0.000002880 -0.000000655 40 1 -0.000000263 -0.000002403 0.000001131 41 1 -0.000000133 -0.000001441 0.000000697 42 1 0.000000130 0.000000836 0.000000486 43 1 0.000000192 0.000000691 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003753 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 0.000000348 RMS 0.000000074 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= 4.05D-11 DEPred=-6.92D-11 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.39163957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54905 0.36461 0.08635 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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-2.48405 -0.00000 -0.00001 -0.00000 -0.00001 -2.48407 D56 0.52025 0.00000 -0.00001 -0.00000 -0.00001 0.52024 D57 1.22967 -0.00000 -0.00002 -0.00000 -0.00002 1.22965 D58 -2.04921 -0.00000 -0.00001 -0.00000 -0.00002 -2.04923 D59 -0.20643 -0.00000 -0.00001 -0.00000 -0.00001 -0.20644 D60 -2.55846 -0.00000 -0.00001 -0.00000 -0.00001 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50814 D69 0.50614 0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 D73 2.74660 0.00000 0.00001 0.00000 0.00001 2.74661 D74 -0.25213 0.00000 0.00000 0.00000 0.00000 -0.25213 D75 -0.11287 -0.00000 -0.00003 0.00000 -0.00003 -0.11290 D76 3.01548 -0.00000 -0.00003 0.00000 -0.00003 3.01546 D77 1.20667 -0.00000 -0.00002 0.00000 -0.00002 1.20665 D78 -1.94816 -0.00000 -0.00002 0.00000 -0.00002 -1.94818 D79 -2.73016 -0.00000 -0.00002 0.00000 -0.00002 -2.73018 D80 0.39820 -0.00000 -0.00002 0.00000 -0.00002 0.39818 D81 0.00818 0.00000 0.00000 -0.00000 0.00000 0.00818 D82 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00324 D85 -3.05923 0.00000 -0.00000 0.00000 -0.00000 -3.05923 D86 0.08368 -0.00000 -0.00000 0.00000 -0.00000 0.08368 D87 0.08861 -0.00000 -0.00000 0.00000 -0.00000 0.08861 D88 -3.05166 -0.00000 -0.00001 0.00000 -0.00001 -3.05167 D89 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D90 0.01190 -0.00000 -0.00000 0.00000 -0.00000 0.01190 D91 0.00489 -0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13101 0.00000 -0.00000 0.00000 -0.00000 -3.13101 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00397 0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D100 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 0.00000 -0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000032 0.000004 NO Predicted change in Energy=-2.956059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646418 5.301132 7.296658 2 9 0 -1.111865 7.921362 3.842758 3 9 0 3.888633 9.620266 3.883416 4 8 0 3.115109 5.624580 4.903701 5 1 0 3.257143 5.387647 3.965588 6 7 0 5.256326 7.457123 0.950208 7 7 0 4.349499 6.053201 2.457955 8 7 0 4.951248 7.088520 3.082086 9 7 0 2.054195 7.542688 8.479312 10 7 0 -0.390788 9.413295 15.446663 11 6 0 4.555702 6.320193 1.180923 12 6 0 5.483424 7.914739 2.169771 13 6 0 4.939480 7.173664 4.534484 14 6 0 3.539717 6.927066 5.063233 15 6 0 2.419469 8.005458 4.927347 16 6 0 1.063561 7.509349 4.595201 17 6 0 0.117132 8.360158 4.155014 18 6 0 0.345645 9.791484 4.256719 19 6 0 1.633283 10.180009 4.202811 20 6 0 2.658811 9.344511 4.365254 21 6 0 3.075398 7.577886 6.296568 22 6 0 2.296061 6.917887 7.364748 23 6 0 1.008710 5.522718 8.872149 24 6 0 1.323629 6.765056 9.351150 25 6 0 0.953268 7.318337 10.667585 26 6 0 0.296614 6.535775 11.626950 27 6 0 -0.052295 7.069707 12.857054 28 6 0 0.257830 8.404625 13.144264 29 6 0 0.916875 9.196083 12.197429 30 6 0 1.260113 8.651428 10.969054 31 6 0 -0.101486 8.963302 14.419606 32 1 0 4.187675 5.672924 0.398132 33 1 0 6.011165 8.818588 2.437627 34 1 0 0.834450 6.458545 4.722452 35 1 0 -0.485762 10.427450 4.555595 36 1 0 3.702629 8.371885 6.689579 37 1 0 0.444562 4.734077 9.348009 38 1 0 0.057936 5.498535 11.418950 39 1 0 -0.559978 6.460636 13.596304 40 1 0 1.154777 10.228746 12.426681 41 1 0 1.769995 9.254961 10.227796 42 1 0 5.325960 8.148640 4.820294 43 1 0 5.584731 6.391765 4.943919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138400 0.000000 3 F 5.944129 5.281374 0.000000 4 O 2.826290 4.926268 4.195811 0.000000 5 H 3.701074 5.052032 4.280257 0.977940 0.000000 6 N 7.612960 7.009723 3.892747 4.855217 4.167971 7 N 5.593327 5.935841 3.868888 2.772924 1.977160 8 N 5.646173 6.167138 2.860248 2.972004 2.558034 9 N 2.567007 5.627163 5.366913 4.194004 5.144413 10 N 9.353217 11.721622 12.331463 11.738813 12.701509 11 C 6.848696 6.463005 4.317283 4.051946 3.210960 12 C 6.916540 6.804173 2.896336 4.281135 3.816738 13 C 4.688309 6.136474 2.741174 2.421634 2.518682 14 C 3.349094 4.910744 2.960919 1.379207 1.911671 15 C 3.677583 3.695095 2.419885 2.480535 2.911978 16 C 3.537487 2.338462 3.597727 2.802923 3.116061 17 C 4.643952 1.341820 3.985706 4.126958 4.327976 18 C 5.576424 2.406877 3.566712 5.044959 5.287283 19 C 5.777153 3.573089 2.345619 4.841383 5.065563 20 C 5.095781 4.064032 1.349322 3.786293 4.021754 21 C 2.868060 4.865422 3.264349 2.399387 3.203692 22 C 1.743722 5.002533 4.686023 2.898316 3.849623 23 C 1.714043 5.961972 7.069040 4.493982 5.398892 24 C 2.543266 6.132785 6.680388 4.928477 5.885576 25 C 3.989075 7.155884 7.742106 6.384727 7.345214 26 C 4.700823 8.031021 9.076288 7.346854 8.293334 27 C 6.077127 9.116223 10.127312 8.681973 9.635344 28 C 6.764195 9.414225 10.021169 9.154211 10.116626 29 C 6.302414 8.691445 8.839349 8.413461 9.367189 30 C 4.986001 7.546083 7.619320 7.027896 7.980534 31 C 8.197746 10.675965 11.285565 10.585178 11.547822 32 H 7.361106 6.708655 5.274290 4.631726 3.697839 33 H 7.418470 7.315529 2.690378 4.966926 4.657324 34 H 2.936909 2.588791 4.475321 2.435108 2.754833 35 H 6.191829 2.679668 4.498744 6.012903 6.305320 36 H 3.745139 5.611303 3.076948 3.328998 4.065005 37 H 2.444187 6.548972 8.099274 5.260864 6.108045 38 H 4.422164 8.039727 9.404637 7.197963 8.111709 39 H 6.774819 9.877751 11.140628 9.474524 10.415009 40 H 7.130233 9.173081 8.990639 9.035290 9.972275 41 H 4.923372 7.131081 6.698748 6.582931 7.508859 42 H 5.270645 6.515583 2.260383 3.356441 3.554379 43 H 4.715418 6.956768 3.797978 2.586353 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142413 0.000000 10 N 15.680042 14.229093 13.668383 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412541 12 C 1.322241 2.198673 1.340958 7.190851 14.595476 13 C 3.609401 2.432177 1.454939 4.901298 12.349226 14 C 4.488283 2.864762 2.437915 3.775627 11.377426 15 C 4.915899 3.692455 3.264302 3.600560 10.978869 16 C 5.555896 4.181576 4.192938 4.008589 11.112802 17 C 6.123525 5.110283 5.112427 4.808329 11.352023 18 C 6.363729 5.765515 5.467847 5.080012 11.220527 19 C 5.578527 5.239551 4.671425 5.041933 11.450281 20 C 4.687415 4.162804 3.462843 4.531843 11.493581 21 C 5.775344 4.322378 3.753823 2.410076 9.955271 22 C 7.085215 5.388962 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177756 2.308168 7.766558 24 C 9.301660 7.561664 7.250200 1.377874 6.863504 25 C 10.628405 8.974017 8.577672 2.459861 5.388406 26 C 11.808490 10.036395 9.746068 3.743072 4.831445 27 C 13.042413 11.338004 10.981156 4.881151 3.508997 28 C 13.212787 11.681959 11.180686 5.072637 2.595990 29 C 12.180098 10.794349 10.188595 4.225116 3.509229 30 C 10.852344 9.419867 8.847114 2.838783 4.832691 31 C 14.573930 13.090495 12.553259 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564649 16.168209 33 H 2.153088 3.226285 2.128824 7.333996 14.511158 34 H 5.897455 4.200931 4.476125 4.095991 11.191089 35 H 7.402245 6.849372 6.548340 5.492612 10.938596 36 H 6.015908 4.868406 4.027416 2.570612 9.722506 37 H 10.054408 8.028789 8.069412 3.351693 7.732172 38 H 11.851325 9.951111 9.796727 4.099401 5.634641 39 H 13.955147 12.179154 11.887667 5.847080 3.488646 40 H 12.498561 11.270179 10.563885 4.858558 3.489129 41 H 10.072753 8.790650 8.116342 2.463705 5.650720 42 H 3.931999 3.305297 2.070177 4.945708 12.132612 43 H 4.146392 2.796505 2.086430 5.127213 12.455686 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630260 4.123139 2.682663 1.560881 0.000000 16 C 5.026574 5.057889 3.890903 2.586399 1.481530 17 C 5.719054 5.739048 4.980643 3.820040 2.454194 18 C 6.263782 5.854425 5.294663 4.365485 2.817868 19 C 5.707058 4.907981 4.480966 3.867358 2.423162 20 C 4.783791 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175823 3.881170 2.616053 2.671884 23 C 8.507179 8.406350 6.082099 4.783935 4.869877 24 C 8.797546 8.378416 6.036688 4.829443 4.723292 25 C 10.196597 9.648361 7.316130 6.184786 5.964245 26 C 11.282987 10.873949 8.500952 7.331657 7.179913 27 C 12.574874 12.065500 9.705349 8.582921 8.358558 28 C 12.881696 12.164963 9.877319 8.846300 8.505865 29 C 11.953042 11.092751 8.887759 7.932495 7.518608 30 C 10.587874 9.788077 7.558123 6.561154 6.185758 31 C 14.280692 13.503673 11.239653 10.244332 9.867911 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080371 2.872472 4.071820 4.445241 34 H 5.138997 5.499967 4.171091 2.766607 2.224232 35 H 7.326277 6.901960 6.326201 5.358625 3.800606 36 H 5.939905 4.879434 2.758618 2.181523 2.210482 37 H 9.280007 9.329193 7.023240 5.722629 5.843324 38 H 11.212593 10.991874 8.604151 7.386382 7.348633 39 H 13.428761 13.007797 10.623984 9.478310 9.295934 40 H 12.381848 11.370841 9.270614 8.414832 7.923538 41 H 9.910547 8.973155 6.840412 5.934957 5.484325 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901815 3.166325 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635685 3.734908 4.063564 3.637933 2.650374 22 C 3.088572 4.138873 4.660636 4.591139 3.875184 23 C 4.716142 5.576500 6.321726 6.624438 6.135230 24 C 4.820856 5.567748 6.005743 6.185724 5.770221 25 C 6.076389 6.648166 6.898179 7.102457 6.836200 26 C 7.140136 7.693531 8.057441 8.377647 8.136412 27 C 8.348450 8.798834 9.029518 9.349389 9.199755 28 C 8.633493 8.990462 8.995530 9.219189 9.149815 29 C 7.788482 8.125195 7.983463 8.086734 8.024919 30 C 6.478347 6.915373 6.869602 6.946788 6.785786 31 C 9.999512 10.284622 10.206376 10.434209 10.433339 32 H 5.545082 6.156680 6.827329 6.427621 5.617475 33 H 5.554100 6.156232 6.029406 4.912757 3.902642 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390894 4.382171 3.706147 2.727278 37 H 5.538454 6.342151 7.176934 7.585796 7.140507 38 H 7.184581 7.807507 8.355223 8.744746 8.444567 39 H 9.206277 9.654254 9.957036 10.338368 10.192626 40 H 8.290688 8.543349 8.221568 8.237924 8.248066 41 H 5.939051 6.356989 6.162012 6.097118 5.930211 42 H 4.315948 5.255399 5.274475 4.259531 2.958183 43 H 4.670287 5.864434 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267532 2.792417 29 C 6.488293 5.517892 4.955757 3.765188 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726770 6.621513 5.705479 4.230375 32 H 6.297427 7.325426 9.051925 9.463193 10.891760 33 H 5.004947 6.456871 8.791496 8.601557 9.775750 34 H 2.958481 3.054346 4.257479 4.664556 6.008159 35 H 4.881891 5.286484 6.702423 6.299552 7.006697 36 H 1.085501 2.132697 4.487602 3.914779 4.949089 37 H 4.931515 3.482872 1.080120 2.213063 2.945924 38 H 6.298220 4.843586 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065384 4.654244 3.406311 40 H 6.949398 6.155281 5.899384 4.635143 3.406685 41 H 4.468916 3.733055 4.043139 2.677195 2.147317 42 H 2.751395 4.143583 6.477009 6.201742 7.348513 43 H 3.087604 4.117350 6.093128 6.141662 7.420873 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915167 13.234541 13.615056 12.741043 11.366024 33 H 11.059430 12.181485 12.161591 11.015808 9.766560 34 H 6.925844 8.205582 8.662946 7.960916 6.634000 35 H 8.109334 8.965297 8.854941 7.866465 6.880028 36 H 6.272947 7.337088 7.316466 6.227049 4.935376 37 H 2.908879 4.244459 5.283877 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615463 9.730325 9.748843 8.657902 7.388582 43 H 8.523369 9.739270 9.983644 9.070088 7.753106 31 32 33 34 35 31 C 0.000000 32 H 15.027482 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059055 5.528206 6.130955 0.000000 35 H 9.979485 7.856909 7.020276 4.186049 0.000000 36 H 8.635646 6.863087 4.858805 3.969498 5.130483 37 H 6.626131 9.746416 9.768504 4.951926 7.499815 38 H 4.586280 11.770454 11.275099 6.809382 8.467316 39 H 2.674206 14.048219 13.162672 8.982744 9.872970 40 H 2.674191 13.215142 11.196171 8.583249 8.042688 41 H 4.599868 10.737711 8.880578 6.245318 6.215869 42 H 11.057470 5.194264 2.568159 4.799964 6.248131 43 H 11.346124 4.809643 3.514658 4.755910 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626227 2.241133 0.000000 39 H 8.338198 4.694478 2.459335 0.000000 40 H 6.546283 6.338298 4.959181 4.301982 0.000000 41 H 4.127211 4.792618 4.296596 4.958213 2.482307 42 H 2.485813 7.482478 8.849711 10.701027 8.920915 43 H 3.241992 6.968879 8.559752 10.612538 9.504665 41 42 43 41 H 0.000000 42 H 6.565813 0.000000 43 H 7.118248 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277759 0.0637780 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3973942184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000026 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000100 -0.000000245 -0.000001070 2 9 0.000000237 0.000001456 -0.000000067 3 9 0.000000375 0.000001273 0.000000960 4 8 0.000000060 0.000000901 -0.000000766 5 1 0.000000135 0.000001266 -0.000000917 6 7 0.000000371 0.000002506 0.000000226 7 7 0.000000172 0.000001868 -0.000000560 8 7 0.000000252 0.000001659 -0.000000005 9 7 -0.000000189 -0.000000715 0.000000014 10 7 -0.000000539 -0.000003676 0.000000655 11 6 0.000000355 0.000002487 -0.000000421 12 6 0.000000365 0.000001986 0.000000275 13 6 0.000000104 0.000000949 0.000000033 14 6 0.000000120 0.000000657 -0.000000267 15 6 0.000000294 0.000000853 0.000000243 16 6 0.000000058 0.000001033 -0.000000136 17 6 0.000000163 0.000001341 0.000000225 18 6 0.000000448 0.000001278 0.000000853 19 6 0.000000133 0.000001049 0.000001138 20 6 -0.000000001 0.000001311 0.000000814 21 6 0.000000023 0.000000260 -0.000000067 22 6 -0.000000045 -0.000000159 -0.000000176 23 6 -0.000000184 -0.000000783 -0.000000961 24 6 -0.000000126 -0.000001039 -0.000000503 25 6 -0.000000246 -0.000001639 -0.000000222 26 6 -0.000000338 -0.000002032 -0.000000567 27 6 -0.000000376 -0.000002444 -0.000000329 28 6 -0.000000405 -0.000002680 0.000000301 29 6 -0.000000365 -0.000002356 0.000000696 30 6 -0.000000242 -0.000001741 0.000000425 31 6 -0.000000380 -0.000003335 0.000000286 32 1 0.000000353 0.000002835 -0.000000706 33 1 0.000000340 0.000001856 0.000000804 34 1 0.000000113 0.000000969 -0.000000588 35 1 0.000000240 0.000001106 0.000001105 36 1 0.000000055 0.000000065 0.000000471 37 1 -0.000000237 -0.000001026 -0.000001380 38 1 -0.000000343 -0.000001949 -0.000001063 39 1 -0.000000457 -0.000002882 -0.000000693 40 1 -0.000000292 -0.000002414 0.000001081 41 1 -0.000000171 -0.000001458 0.000000706 42 1 0.000000162 0.000000850 0.000000460 43 1 0.000000110 0.000000757 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000042 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= -1.68D-11 DEPred=-2.96D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.07045291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20450 0.79550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00001 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 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-2.48407 -0.00000 0.00001 -0.00001 -0.00000 -2.48407 D56 0.52024 0.00000 0.00001 -0.00001 -0.00000 0.52024 D57 1.22965 0.00000 0.00002 -0.00002 -0.00001 1.22964 D58 -2.04923 0.00000 0.00001 -0.00002 -0.00001 -2.04924 D59 -0.20644 0.00000 0.00001 -0.00001 -0.00000 -0.20644 D60 -2.55847 0.00000 0.00001 -0.00001 -0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 -0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 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0.00000 0.00489 D92 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13100 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00397 -0.00000 -0.00000 0.00000 -0.00000 -0.00397 D95 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D96 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D97 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.062121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646393 5.301142 7.296652 2 9 0 -1.111862 7.921361 3.842727 3 9 0 3.888636 9.620268 3.883424 4 8 0 3.115102 5.624583 4.903701 5 1 0 3.257143 5.387647 3.965590 6 7 0 5.256334 7.457121 0.950216 7 7 0 4.349510 6.053195 2.457962 8 7 0 4.951251 7.088518 3.082093 9 7 0 2.054188 7.542690 8.479313 10 7 0 -0.390762 9.413285 15.446679 11 6 0 4.555716 6.320187 1.180930 12 6 0 5.483426 7.914740 2.169779 13 6 0 4.939477 7.173664 4.534491 14 6 0 3.539711 6.927067 5.063235 15 6 0 2.419463 8.005461 4.927344 16 6 0 1.063558 7.509351 4.595189 17 6 0 0.117133 8.360159 4.154991 18 6 0 0.345645 9.791485 4.256693 19 6 0 1.633283 10.180010 4.202795 20 6 0 2.658810 9.344513 4.365250 21 6 0 3.075387 7.577889 6.296567 22 6 0 2.296048 6.917892 7.364746 23 6 0 1.008690 5.522726 8.872145 24 6 0 1.323620 6.765060 9.351149 25 6 0 0.953266 7.318338 10.667588 26 6 0 0.296627 6.535771 11.626958 27 6 0 -0.052275 7.069699 12.857066 28 6 0 0.257843 8.404620 13.144274 29 6 0 0.916874 9.196083 12.197433 30 6 0 1.260105 8.651430 10.969055 31 6 0 -0.101466 8.963294 14.419620 32 1 0 4.187696 5.672915 0.398139 33 1 0 6.011161 8.818592 2.437636 34 1 0 0.834446 6.458547 4.722441 35 1 0 -0.485765 10.427451 4.555561 36 1 0 3.702618 8.371888 6.689580 37 1 0 0.444537 4.734088 9.348002 38 1 0 0.057956 5.498528 11.418961 39 1 0 -0.559947 6.460625 13.596320 40 1 0 1.154770 10.228747 12.426683 41 1 0 1.769977 9.254967 10.227792 42 1 0 5.325956 8.148640 4.820303 43 1 0 5.584725 6.391764 4.943929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138397 0.000000 3 F 5.944126 5.281376 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701077 5.052030 4.280259 0.977940 0.000000 6 N 7.612960 7.009712 3.892752 4.855216 4.167969 7 N 5.593330 5.935840 3.868896 2.772925 1.977160 8 N 5.646176 6.167133 2.860251 2.972004 2.558033 9 N 2.567006 5.627183 5.366910 4.194004 5.144415 10 N 9.353217 11.721669 12.331462 11.738813 12.701511 11 C 6.848698 6.463000 4.317292 4.051946 3.210959 12 C 6.916540 6.804162 2.896336 4.281134 3.816735 13 C 4.688312 6.136472 2.741173 2.421634 2.518680 14 C 3.349095 4.910743 2.960918 1.379207 1.911671 15 C 3.677581 3.695095 2.419885 2.480535 2.911980 16 C 3.537483 2.338462 3.597728 2.802921 3.116062 17 C 4.643949 1.341820 3.985707 4.126956 4.327974 18 C 5.576422 2.406877 3.566712 5.044957 5.287282 19 C 5.777152 3.573089 2.345619 4.841382 5.065563 20 C 5.095778 4.064032 1.349322 3.786293 4.021756 21 C 2.868061 4.865424 3.264345 2.399387 3.203693 22 C 1.743722 5.002541 4.686020 2.898317 3.849625 23 C 1.714043 5.961982 7.069037 4.493984 5.398895 24 C 2.543266 6.132807 6.680385 4.928478 5.885578 25 C 3.989075 7.155915 7.742104 6.384727 7.345216 26 C 4.700823 8.031062 9.076287 7.346853 8.293335 27 C 6.077127 9.116269 10.127311 8.681972 9.635346 28 C 6.764195 9.414266 10.021168 9.154211 10.116628 29 C 6.302414 8.691478 8.839347 8.413462 9.367192 30 C 4.986000 7.546110 7.619317 7.027897 7.980537 31 C 8.197746 10.676010 11.285564 10.585179 11.547824 32 H 7.361108 6.708652 5.274301 4.631726 3.697839 33 H 7.418469 7.315515 2.690371 4.966924 4.657321 34 H 2.936905 2.588790 4.475322 2.435106 2.754834 35 H 6.191828 2.679668 4.498744 6.012902 6.305319 36 H 3.745141 5.611306 3.076941 3.328997 4.065005 37 H 2.444187 6.548980 8.099272 5.260866 6.108048 38 H 4.422163 8.039771 9.404636 7.197961 8.111710 39 H 6.774819 9.877801 11.140628 9.474523 10.415010 40 H 7.130233 9.173111 8.990637 9.035292 9.972278 41 H 4.923372 7.131098 6.698744 6.582933 7.508862 42 H 5.270648 6.515582 2.260380 3.356441 3.554378 43 H 4.715423 6.956766 3.797977 2.586354 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613907 6.142411 0.000000 10 N 15.680042 14.229095 13.668380 7.617158 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412544 12 C 1.322241 2.198673 1.340958 7.190848 14.595471 13 C 3.609401 2.432177 1.454939 4.901294 12.349218 14 C 4.488282 2.864764 2.437915 3.775627 11.377426 15 C 4.915899 3.692461 3.264304 3.600565 10.978878 16 C 5.555892 4.181580 4.192936 4.008600 11.112824 17 C 6.123516 5.110284 5.112423 4.808347 11.352060 18 C 6.363719 5.765517 5.467844 5.080031 11.220567 19 C 5.578521 5.239554 4.671424 5.041947 11.450309 20 C 4.687413 4.162810 3.462844 4.531848 11.493594 21 C 5.775343 4.322380 3.753823 2.410076 9.955271 22 C 7.085214 5.388964 5.041858 1.300434 8.874885 23 C 9.194636 7.251498 7.177757 2.308168 7.766557 24 C 9.301660 7.561666 7.250199 1.377874 6.863504 25 C 10.628405 8.974020 8.577671 2.459861 5.388406 26 C 11.808489 10.036396 9.746064 3.743071 4.831445 27 C 13.042412 11.338005 10.981152 4.881150 3.508998 28 C 13.212786 11.681960 11.180683 5.072637 2.595990 29 C 12.180098 10.794352 10.188594 4.225117 3.509229 30 C 10.852344 9.419870 8.847113 2.838783 4.832691 31 C 14.573929 13.090497 12.553256 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168216 33 H 2.153088 3.226285 2.128824 7.333990 14.511150 34 H 5.897451 4.200934 4.476124 4.096001 11.191108 35 H 7.402235 6.849374 6.548337 5.492635 10.938648 36 H 6.015907 4.868408 4.027416 2.570609 9.722503 37 H 10.054408 8.028793 8.069413 3.351693 7.732171 38 H 11.851323 9.951110 9.796722 4.099399 5.634641 39 H 13.955146 12.179154 11.887663 5.847079 3.488646 40 H 12.498562 11.270182 10.563885 4.858559 3.489129 41 H 10.072754 8.790654 8.116343 2.463707 5.650720 42 H 3.931999 3.305297 2.070177 4.945704 12.132603 43 H 4.146393 2.796502 2.086430 5.127207 12.455673 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123137 2.682664 1.560882 0.000000 16 C 5.026574 5.057883 3.890902 2.586398 1.481530 17 C 5.719051 5.739038 4.980641 3.820039 2.454193 18 C 6.263779 5.854415 5.294663 4.365485 2.817868 19 C 5.707058 4.907973 4.480966 3.867358 2.423162 20 C 4.783795 3.852635 3.153200 2.665936 1.471835 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881170 2.616054 2.671885 23 C 8.507181 8.406349 6.082099 4.783936 4.869878 24 C 8.797548 8.378414 6.036686 4.829443 4.723296 25 C 10.196600 9.648357 7.316125 6.184785 5.964250 26 C 11.282989 10.873945 8.500944 7.331656 7.179921 27 C 12.574876 12.065495 9.705341 8.582920 8.358566 28 C 12.881699 12.164959 9.877313 8.846299 8.505873 29 C 11.953045 11.092749 8.887755 7.932496 7.518614 30 C 10.587877 9.788075 7.558120 6.561154 6.185763 31 C 14.280696 13.503669 11.239646 10.244331 9.867919 32 H 1.080353 3.137420 4.463948 4.874003 5.392691 33 H 3.152722 1.080371 2.872472 4.071817 4.445235 34 H 5.138997 5.499963 4.171090 2.766606 2.224232 35 H 7.326274 6.901950 6.326201 5.358626 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329193 7.023240 5.722630 5.843324 38 H 11.212594 10.991868 8.604142 7.386379 7.348641 39 H 13.428762 13.007792 10.623975 9.478308 9.295943 40 H 12.381852 11.370839 9.270612 8.414833 7.923544 41 H 9.910550 8.973154 6.840412 5.934958 5.484328 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093322 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650374 22 C 3.088576 4.138881 4.660644 4.591145 3.875186 23 C 4.716147 5.576508 6.321735 6.624443 6.135231 24 C 4.820867 5.567766 6.005761 6.185736 5.770225 25 C 6.076404 6.648191 6.898205 7.102475 6.836208 26 C 7.140156 7.693563 8.057474 8.377669 8.136421 27 C 8.348472 8.798869 9.029555 9.349414 9.199766 28 C 8.633512 8.990494 8.995565 9.219213 9.149825 29 C 7.788497 8.125222 7.983493 8.086754 8.024928 30 C 6.478360 6.915396 6.869626 6.946805 6.785793 31 C 9.999533 10.284657 10.206414 10.434235 10.433351 32 H 5.545085 6.156679 6.827329 6.427623 5.617481 33 H 5.554090 6.156219 6.029392 4.912744 3.902633 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477798 4.390897 4.382175 3.706150 2.727278 37 H 5.538457 6.342157 7.176940 7.585799 7.140508 38 H 7.184602 7.807541 8.355257 8.744769 8.444577 39 H 9.206300 9.654293 9.957076 10.338395 10.192638 40 H 8.290702 8.543373 8.221595 8.237943 8.248074 41 H 5.939059 6.357004 6.162029 6.097129 5.930215 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100868 4.723363 3.020313 2.507308 1.401420 27 C 7.285648 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207703 4.267532 2.792417 29 C 6.488293 5.517893 4.955756 3.765188 2.422328 30 C 5.126391 4.131510 3.774789 2.485970 1.400774 31 C 8.831519 7.726771 6.621513 5.705479 4.230376 32 H 6.297429 7.325429 9.051929 9.463197 10.891765 33 H 5.004943 6.456868 8.791493 8.601552 9.775744 34 H 2.958482 3.054350 4.257484 4.664567 6.008173 35 H 4.881896 5.286493 6.702434 6.299575 7.006731 36 H 1.085501 2.132696 4.487601 3.914777 4.949086 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298218 4.843584 2.718594 2.735298 2.162834 39 H 8.231059 6.870103 5.065384 4.654244 3.406311 40 H 6.949399 6.155282 5.899383 4.635143 3.406685 41 H 4.468917 3.733056 4.043138 2.677195 2.147317 42 H 2.751395 4.143582 6.477008 6.201738 7.348508 43 H 3.087604 4.117349 6.093128 6.141657 7.420864 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915172 13.234546 13.615062 12.741049 11.366029 33 H 11.059422 12.181477 12.161584 11.015802 9.766554 34 H 6.925863 8.205602 8.662964 7.960930 6.634012 35 H 8.109376 8.965344 8.854987 7.866503 6.880059 36 H 6.272943 7.337084 7.316462 6.227047 4.935375 37 H 2.908880 4.244459 5.283876 5.315238 4.317237 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615455 9.730315 9.748835 8.657897 7.388579 43 H 8.523356 9.739255 9.983632 9.070080 7.753101 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059074 5.528208 6.130948 0.000000 35 H 9.979534 7.856908 7.020262 4.186049 0.000000 36 H 8.635643 6.863088 4.858800 3.969498 5.130489 37 H 6.626131 9.746419 9.768502 4.951930 7.499823 38 H 4.586280 11.770458 11.275091 6.809402 8.467359 39 H 2.674206 14.048224 13.162663 8.982766 9.873021 40 H 2.674191 13.215148 11.196166 8.583261 8.042724 41 H 4.599868 10.737716 8.880574 6.245325 6.215891 42 H 11.057461 5.194264 2.568159 4.799963 6.248133 43 H 11.346111 4.809641 3.514662 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626221 2.241135 0.000000 39 H 8.338193 4.694478 2.459335 0.000000 40 H 6.546282 6.338296 4.959181 4.301982 0.000000 41 H 4.127212 4.792617 4.296596 4.958213 2.482307 42 H 2.485812 7.482478 8.849701 10.701016 8.920911 43 H 3.241992 6.968880 8.559736 10.612521 9.504659 41 42 43 41 H 0.000000 42 H 6.565812 0.000000 43 H 7.118247 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968097974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000024 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2423 2035. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000057 -0.000000119 -0.000001122 2 9 0.000000234 0.000001497 -0.000000113 3 9 0.000000297 0.000001278 0.000000962 4 8 0.000000082 0.000000726 -0.000000715 5 1 0.000000132 0.000001279 -0.000000888 6 7 0.000000395 0.000002562 0.000000238 7 7 0.000000227 0.000001848 -0.000000560 8 7 0.000000160 0.000001679 0.000000064 9 7 -0.000000089 -0.000000656 -0.000000093 10 7 -0.000000507 -0.000003689 0.000000667 11 6 0.000000352 0.000002430 -0.000000445 12 6 0.000000369 0.000002040 0.000000268 13 6 0.000000266 0.000000945 0.000000010 14 6 -0.000000037 0.000000868 -0.000000223 15 6 0.000000197 0.000000846 0.000000030 16 6 0.000000157 0.000001087 -0.000000072 17 6 0.000000152 0.000001157 0.000000323 18 6 0.000000198 0.000001222 0.000000798 19 6 0.000000247 0.000001358 0.000001075 20 6 0.000000245 0.000001003 0.000000988 21 6 0.000000046 0.000000209 0.000000061 22 6 -0.000000044 -0.000000189 -0.000000271 23 6 -0.000000193 -0.000000924 -0.000001026 24 6 -0.000000169 -0.000001025 -0.000000401 25 6 -0.000000268 -0.000001659 -0.000000204 26 6 -0.000000376 -0.000002050 -0.000000546 27 6 -0.000000422 -0.000002663 -0.000000413 28 6 -0.000000378 -0.000002654 0.000000287 29 6 -0.000000257 -0.000002294 0.000000555 30 6 -0.000000211 -0.000001674 0.000000453 31 6 -0.000000446 -0.000003269 0.000000408 32 1 0.000000342 0.000002819 -0.000000702 33 1 0.000000318 0.000001844 0.000000801 34 1 0.000000125 0.000001079 -0.000000585 35 1 0.000000221 0.000001107 0.000001085 36 1 0.000000029 0.000000026 0.000000441 37 1 -0.000000246 -0.000001000 -0.000001363 38 1 -0.000000363 -0.000001915 -0.000001054 39 1 -0.000000473 -0.000002871 -0.000000672 40 1 -0.000000282 -0.000002403 0.000001106 41 1 -0.000000179 -0.000001463 0.000000721 42 1 0.000000153 0.000000816 0.000000448 43 1 0.000000056 0.000000793 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.41D-11 DEPred=-6.06D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.08021469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81898 0.18102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 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0.00000 0.00000 0.00000 3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 -0.00000 -0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00001 1.22965 D58 -2.04924 -0.00000 0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55847 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 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-0.00000 0.01190 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13101 D93 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 0.00000 -0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D104 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.420963D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646409 5.301137 7.296655 2 9 0 -1.111863 7.921365 3.842746 3 9 0 3.888637 9.620266 3.883419 4 8 0 3.115106 5.624581 4.903703 5 1 0 3.257141 5.387646 3.965590 6 7 0 5.256328 7.457120 0.950211 7 7 0 4.349499 6.053199 2.457958 8 7 0 4.951248 7.088518 3.082089 9 7 0 2.054193 7.542690 8.479312 10 7 0 -0.390780 9.413289 15.446669 11 6 0 4.555704 6.320191 1.180926 12 6 0 5.483426 7.914737 2.169774 13 6 0 4.939479 7.173662 4.534487 14 6 0 3.539715 6.927066 5.063234 15 6 0 2.419468 8.005460 4.927346 16 6 0 1.063560 7.509352 4.595197 17 6 0 0.117134 8.360161 4.155005 18 6 0 0.345647 9.791487 4.256708 19 6 0 1.633286 10.180011 4.202804 20 6 0 2.658813 9.344512 4.365253 21 6 0 3.075394 7.577888 6.296568 22 6 0 2.296056 6.917890 7.364747 23 6 0 1.008702 5.522722 8.872147 24 6 0 1.323626 6.765059 9.351149 25 6 0 0.953267 7.318338 10.667586 26 6 0 0.296625 6.535771 11.626955 27 6 0 -0.052281 7.069701 12.857061 28 6 0 0.257834 8.404622 13.144268 29 6 0 0.916867 9.196084 12.197428 30 6 0 1.260103 8.651431 10.969052 31 6 0 -0.101480 8.963297 14.419612 32 1 0 4.187677 5.672922 0.398136 33 1 0 6.011167 8.818586 2.437630 34 1 0 0.834448 6.458548 4.722449 35 1 0 -0.485760 10.427454 4.555580 36 1 0 3.702626 8.371886 6.689580 37 1 0 0.444551 4.734082 9.348005 38 1 0 0.057956 5.498528 11.418958 39 1 0 -0.559955 6.460627 13.596314 40 1 0 1.154762 10.228750 12.426678 41 1 0 1.769977 9.254967 10.227790 42 1 0 5.325959 8.148638 4.820298 43 1 0 5.584728 6.391762 4.943923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138399 0.000000 3 F 5.944127 5.281375 0.000000 4 O 2.826289 4.926267 4.195811 0.000000 5 H 3.701072 5.052031 4.280258 0.977940 0.000000 6 N 7.612958 7.009717 3.892748 4.855217 4.167971 7 N 5.593325 5.935836 3.868889 2.772924 1.977160 8 N 5.646172 6.167134 2.860248 2.972004 2.558034 9 N 2.567007 5.627171 5.366912 4.194003 5.144413 10 N 9.353217 11.721640 12.331464 11.738812 12.701508 11 C 6.848694 6.462999 4.317284 4.051946 3.210960 12 C 6.916539 6.804169 2.896336 4.281135 3.816738 13 C 4.688309 6.136473 2.741173 2.421634 2.518681 14 C 3.349093 4.910743 2.960918 1.379207 1.911670 15 C 3.677582 3.695095 2.419885 2.480535 2.911978 16 C 3.537485 2.338462 3.597728 2.802923 3.116061 17 C 4.643950 1.341820 3.985707 4.126958 4.327975 18 C 5.576424 2.406877 3.566712 5.044958 5.287283 19 C 5.777153 3.573089 2.345619 4.841383 5.065563 20 C 5.095779 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865423 3.264347 2.399387 3.203692 22 C 1.743722 5.002536 4.686022 2.898315 3.849623 23 C 1.714043 5.961976 7.069038 4.493981 5.398891 24 C 2.543266 6.132794 6.680387 4.928475 5.885575 25 C 3.989075 7.155897 7.742106 6.384725 7.345213 26 C 4.700823 8.031041 9.076289 7.346851 8.293332 27 C 6.077127 9.116245 10.127313 8.681971 9.635343 28 C 6.764195 9.414241 10.021170 9.154209 10.116625 29 C 6.302414 8.691454 8.839349 8.413461 9.367189 30 C 4.986001 7.546089 7.619320 7.027896 7.980534 31 C 8.197746 10.675982 11.285566 10.585177 11.547821 32 H 7.361103 6.708648 5.274292 4.631726 3.697839 33 H 7.418469 7.315525 2.690378 4.966926 4.657324 34 H 2.936906 2.588791 4.475321 2.435108 2.754833 35 H 6.191830 2.679668 4.498744 6.012903 6.305320 36 H 3.745140 5.611304 3.076945 3.328997 4.065004 37 H 2.444187 6.548975 8.099273 5.260862 6.108044 38 H 4.422163 8.039752 9.404637 7.197959 8.111706 39 H 6.774819 9.877776 11.140630 9.474521 10.415006 40 H 7.130233 9.173086 8.990640 9.035291 9.972276 41 H 4.923373 7.131079 6.698747 6.582932 7.508860 42 H 5.270645 6.515583 2.260382 3.356441 3.554379 43 H 4.715419 6.956767 3.797977 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613903 6.142411 0.000000 10 N 15.680043 14.229093 13.668382 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412541 12 C 1.322241 2.198673 1.340958 7.190850 14.595476 13 C 3.609401 2.432177 1.454939 4.901296 12.349224 14 C 4.488282 2.864761 2.437915 3.775627 11.377426 15 C 4.915898 3.692454 3.264301 3.600562 10.978873 16 C 5.555894 4.181575 4.192936 4.008592 11.112809 17 C 6.123521 5.110280 5.112424 4.808335 11.352037 18 C 6.363723 5.765512 5.467845 5.080020 11.220544 19 C 5.578524 5.239549 4.671423 5.041939 11.450294 20 C 4.687413 4.162804 3.462842 4.531845 11.493587 21 C 5.775343 4.322377 3.753822 2.410076 9.955271 22 C 7.085214 5.388961 5.041857 1.300434 8.874885 23 C 9.194634 7.251493 7.177754 2.308168 7.766557 24 C 9.301659 7.561662 7.250199 1.377874 6.863504 25 C 10.628404 8.974016 8.577671 2.459861 5.388406 26 C 11.808489 10.036392 9.746065 3.743072 4.831445 27 C 13.042411 11.338001 10.981153 4.881151 3.508997 28 C 13.212787 11.681957 11.180685 5.072637 2.595990 29 C 12.180099 10.794349 10.188595 4.225117 3.509229 30 C 10.852344 9.419867 8.847114 2.838783 4.832691 31 C 14.573930 13.090494 12.553258 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564648 16.168209 33 H 2.153088 3.226285 2.128824 7.333995 14.511158 34 H 5.897453 4.200929 4.476123 4.095993 11.191094 35 H 7.402239 6.849369 6.548337 5.492622 10.938618 36 H 6.015907 4.868406 4.027416 2.570611 9.722506 37 H 10.054406 8.028788 8.069411 3.351693 7.732171 38 H 11.851322 9.951107 9.796722 4.099400 5.634641 39 H 13.955145 12.179151 11.887664 5.847080 3.488646 40 H 12.498563 11.270180 10.563887 4.858559 3.489129 41 H 10.072754 8.790651 8.116344 2.463707 5.650720 42 H 3.931999 3.305297 2.070177 4.945707 12.132610 43 H 4.146392 2.796504 2.086430 5.127211 12.455682 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622929 1.516484 0.000000 15 C 4.630259 4.123138 2.682663 1.560882 0.000000 16 C 5.026571 5.057888 3.890902 2.586399 1.481530 17 C 5.719050 5.739045 4.980642 3.820040 2.454194 18 C 6.263777 5.854421 5.294663 4.365485 2.817868 19 C 5.707055 4.907978 4.480966 3.867358 2.423162 20 C 4.783791 3.852638 3.153200 2.665936 1.471834 21 C 5.472011 4.789834 2.596756 1.469787 1.577284 22 C 6.610817 6.175822 3.881170 2.616053 2.671884 23 C 8.507177 8.406348 6.082098 4.783934 4.869877 24 C 8.797544 8.378415 6.036687 4.829442 4.723293 25 C 10.196596 9.648360 7.316128 6.184785 5.964247 26 C 11.282985 10.873947 8.500947 7.331656 7.179917 27 C 12.574872 12.065498 9.705345 8.582920 8.358562 28 C 12.881696 12.164962 9.877317 8.846300 8.505869 29 C 11.953042 11.092752 8.887760 7.932496 7.518610 30 C 10.587874 9.788078 7.558124 6.561155 6.185760 31 C 14.280692 13.503672 11.239651 10.244332 9.867915 32 H 1.080353 3.137420 4.463948 4.874000 5.392684 33 H 3.152722 1.080370 2.872472 4.071820 4.445240 34 H 5.138995 5.499966 4.171090 2.766607 2.224232 35 H 7.326272 6.901956 6.326201 5.358626 3.800607 36 H 5.939904 4.879434 2.758618 2.181523 2.210482 37 H 9.280005 9.329192 7.023239 5.722629 5.843324 38 H 11.212590 10.991870 8.604144 7.386379 7.348638 39 H 13.428759 13.007794 10.623979 9.478308 9.295939 40 H 12.381849 11.370843 9.270617 8.414833 7.923540 41 H 9.910547 8.973157 6.840416 5.934959 5.484325 42 H 4.145062 2.665480 1.087030 2.177596 2.911984 43 H 3.901815 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635685 3.734909 4.063566 3.637934 2.650373 22 C 3.088573 4.138876 4.660640 4.591142 3.875185 23 C 4.716143 5.576503 6.321730 6.624441 6.135230 24 C 4.820859 5.567754 6.005751 6.185729 5.770223 25 C 6.076394 6.648175 6.898191 7.102465 6.836204 26 C 7.140145 7.693546 8.057458 8.377659 8.136417 27 C 8.348460 8.798850 9.029537 9.349403 9.199761 28 C 8.633500 8.990474 8.995545 9.219200 9.149820 29 C 7.788485 8.125202 7.983473 8.086741 8.024922 30 C 6.478349 6.915378 6.869609 6.946794 6.785788 31 C 9.999520 10.284635 10.206392 10.434221 10.433344 32 H 5.545080 6.156675 6.827324 6.427617 5.617474 33 H 5.554098 6.156229 6.029402 4.912755 3.902641 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477797 4.390895 4.382173 3.706149 2.727278 37 H 5.538454 6.342153 7.176937 7.585798 7.140507 38 H 7.184592 7.807526 8.355243 8.744760 8.444573 39 H 9.206288 9.654274 9.957058 10.338383 10.192633 40 H 8.290690 8.543352 8.221574 8.237929 8.248068 41 H 5.939049 6.356988 6.162012 6.097119 5.930211 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207703 4.267532 2.792417 29 C 6.488294 5.517893 4.955756 3.765188 2.422328 30 C 5.126391 4.131510 3.774790 2.485970 1.400774 31 C 8.831519 7.726771 6.621512 5.705479 4.230375 32 H 6.297425 7.325425 9.051923 9.463192 10.891759 33 H 5.004947 6.456870 8.791495 8.601556 9.775749 34 H 2.958481 3.054347 4.257479 4.664559 6.008163 35 H 4.881893 5.286488 6.702429 6.299563 7.006712 36 H 1.085501 2.132697 4.487601 3.914778 4.949089 37 H 4.931515 3.482872 1.080120 2.213063 2.945923 38 H 6.298219 4.843584 2.718594 2.735298 2.162834 39 H 8.231060 6.870104 5.065383 4.654244 3.406311 40 H 6.949400 6.155282 5.899383 4.635143 3.406685 41 H 4.468918 3.733056 4.043138 2.677195 2.147317 42 H 2.751394 4.143583 6.477008 6.201740 7.348512 43 H 3.087604 4.117349 6.093127 6.141660 7.420869 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915166 13.234540 13.615056 12.741043 11.366023 33 H 11.059427 12.181483 12.161591 11.015809 9.766561 34 H 6.925852 8.205590 8.662951 7.960918 6.634001 35 H 8.109356 8.965321 8.854961 7.866478 6.880037 36 H 6.272945 7.337087 7.316465 6.227050 4.935377 37 H 2.908879 4.244458 5.283875 5.315238 4.317238 38 H 1.084481 2.132809 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874797 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615459 9.730320 9.748841 8.657903 7.388584 43 H 8.523362 9.739262 9.983640 9.070088 7.753107 31 32 33 34 35 31 C 0.000000 32 H 15.027482 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059060 5.528204 6.130954 0.000000 35 H 9.979506 7.856903 7.020273 4.186049 0.000000 36 H 8.635646 6.863086 4.858804 3.969497 5.130486 37 H 6.626130 9.746413 9.768503 4.951926 7.499819 38 H 4.586280 11.770452 11.275095 6.809392 8.467343 39 H 2.674206 14.048218 13.162669 8.982753 9.872998 40 H 2.674191 13.215142 11.196174 8.583249 8.042697 41 H 4.599868 10.737711 8.880581 6.245315 6.215870 42 H 11.057468 5.194264 2.568160 4.799964 6.248132 43 H 11.346120 4.809643 3.514658 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626223 2.241134 0.000000 39 H 8.338195 4.694478 2.459335 0.000000 40 H 6.546286 6.338296 4.959181 4.301983 0.000000 41 H 4.127215 4.792617 4.296596 4.958213 2.482307 42 H 2.485813 7.482478 8.849704 10.701021 8.920918 43 H 3.241993 6.968878 8.559741 10.612529 9.504668 41 42 43 41 H 0.000000 42 H 6.565817 0.000000 43 H 7.118254 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277758 0.0637780 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3973313267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2093 371. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000138 -0.000000083 -0.000001001 2 9 0.000000157 0.000001431 -0.000000083 3 9 0.000000220 0.000001330 0.000001095 4 8 0.000000064 0.000000938 -0.000000855 5 1 0.000000139 0.000001249 -0.000000906 6 7 0.000000391 0.000002556 0.000000045 7 7 0.000000372 0.000001947 -0.000000537 8 7 0.000000230 0.000001584 -0.000000089 9 7 0.000000015 -0.000000728 -0.000000084 10 7 -0.000000455 -0.000003710 0.000000646 11 6 0.000000348 0.000002409 -0.000000363 12 6 0.000000219 0.000001985 0.000000451 13 6 0.000000106 0.000000976 -0.000000031 14 6 0.000000125 0.000000740 -0.000000114 15 6 0.000000001 0.000000917 0.000000243 16 6 0.000000180 0.000001093 -0.000000093 17 6 0.000000353 0.000001234 0.000000171 18 6 0.000000118 0.000001156 0.000000859 19 6 0.000000347 0.000001307 0.000001094 20 6 0.000000279 0.000000951 0.000000759 21 6 0.000000022 0.000000256 0.000000098 22 6 -0.000000044 -0.000000175 -0.000000346 23 6 -0.000000223 -0.000000866 -0.000001001 24 6 -0.000000233 -0.000001078 -0.000000370 25 6 -0.000000271 -0.000001609 -0.000000180 26 6 -0.000000351 -0.000002032 -0.000000584 27 6 -0.000000387 -0.000002534 -0.000000368 28 6 -0.000000369 -0.000002710 0.000000228 29 6 -0.000000307 -0.000002307 0.000000663 30 6 -0.000000242 -0.000001774 0.000000406 31 6 -0.000000481 -0.000003248 0.000000452 32 1 0.000000408 0.000002800 -0.000000733 33 1 0.000000309 0.000001886 0.000000786 34 1 0.000000112 0.000001038 -0.000000588 35 1 0.000000238 0.000001151 0.000001058 36 1 0.000000026 0.000000032 0.000000435 37 1 -0.000000259 -0.000001034 -0.000001368 38 1 -0.000000359 -0.000001928 -0.000001065 39 1 -0.000000459 -0.000002877 -0.000000675 40 1 -0.000000276 -0.000002417 0.000001099 41 1 -0.000000168 -0.000001444 0.000000693 42 1 0.000000147 0.000000819 0.000000456 43 1 0.000000098 0.000000770 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000065 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 Trust test= 0.00D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.59382410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44000 0.56000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 -0.00000 2.60381 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 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2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00000 0.00000 -0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 -0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 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3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22965 -0.00000 -0.00000 -0.00002 -0.00002 1.22963 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04925 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00001 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D64 -0.20998 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 0.00001 0.00001 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11290 -0.00000 -0.00000 -0.00002 -0.00003 -0.11293 D76 3.01545 -0.00000 -0.00000 -0.00002 -0.00003 3.01543 D77 1.20665 -0.00000 -0.00000 -0.00002 -0.00002 1.20662 D78 -1.94818 -0.00000 -0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73018 -0.00000 -0.00000 -0.00002 -0.00002 -2.73020 D80 0.39818 -0.00000 -0.00000 -0.00002 -0.00002 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13236 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D84 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D85 -3.05922 0.00000 0.00000 -0.00002 -0.00002 -3.05924 D86 0.08369 0.00000 0.00000 -0.00002 -0.00002 0.08367 D87 0.08862 -0.00000 0.00000 -0.00002 -0.00002 0.08860 D88 -3.05166 -0.00000 0.00000 -0.00002 -0.00002 -3.05168 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13540 D90 0.01190 -0.00000 0.00000 -0.00000 -0.00000 0.01189 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13651 D94 -0.00397 0.00000 -0.00000 0.00000 0.00000 -0.00397 D95 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D96 3.13891 -0.00000 -0.00000 0.00000 0.00000 3.13891 D97 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 0.00000 3.13349 D100 -0.00538 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 -0.00000 0.00000 0.00000 3.13784 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.394923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646367 5.301156 7.296644 2 9 0 -1.111859 7.921332 3.842674 3 9 0 3.888630 9.620277 3.883435 4 8 0 3.115103 5.624588 4.903709 5 1 0 3.257157 5.387645 3.965601 6 7 0 5.256340 7.457122 0.950228 7 7 0 4.349535 6.053188 2.457977 8 7 0 4.951254 7.088525 3.082106 9 7 0 2.054177 7.542697 8.479313 10 7 0 -0.390712 9.413267 15.446708 11 6 0 4.555742 6.320178 1.180945 12 6 0 5.483419 7.914752 2.169790 13 6 0 4.939472 7.173676 4.534503 14 6 0 3.539705 6.927075 5.063239 15 6 0 2.419452 8.005463 4.927335 16 6 0 1.063553 7.509343 4.595169 17 6 0 0.117129 8.360141 4.154951 18 6 0 0.345630 9.791469 4.256643 19 6 0 1.633267 10.180005 4.202761 20 6 0 2.658796 9.344514 4.365239 21 6 0 3.075368 7.577900 6.296564 22 6 0 2.296030 6.917902 7.364743 23 6 0 1.008669 5.522737 8.872140 24 6 0 1.323607 6.765067 9.351149 25 6 0 0.953264 7.318340 10.667593 26 6 0 0.296600 6.535780 11.626952 27 6 0 -0.052288 7.069704 12.857066 28 6 0 0.257867 8.404612 13.144291 29 6 0 0.916920 9.196068 12.197460 30 6 0 1.260138 8.651421 10.969076 31 6 0 -0.101428 8.963280 14.419643 32 1 0 4.187736 5.672895 0.398155 33 1 0 6.011136 8.818615 2.437644 34 1 0 0.834446 6.458539 4.722427 35 1 0 -0.485789 10.427432 4.555491 36 1 0 3.702593 8.371904 6.689577 37 1 0 0.444515 4.734098 9.347996 38 1 0 0.057899 5.498547 11.418942 39 1 0 -0.559979 6.460634 13.596312 40 1 0 1.154845 10.228723 12.426723 41 1 0 1.770027 9.254953 10.227821 42 1 0 5.325946 8.148655 4.820314 43 1 0 5.584722 6.391780 4.943947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138390 0.000000 3 F 5.944119 5.281378 0.000000 4 O 2.826293 4.926260 4.195811 0.000000 5 H 3.701077 5.052027 4.280266 0.977940 0.000000 6 N 7.612956 7.009686 3.892759 4.855213 4.167967 7 N 5.593332 5.935837 3.868912 2.772927 1.977161 8 N 5.646176 6.167120 2.860256 2.972003 2.558031 9 N 2.567006 5.627217 5.366903 4.194002 5.144415 10 N 9.353218 11.721754 12.331460 11.738810 12.701511 11 C 6.848697 6.462986 4.317307 4.051945 3.210958 12 C 6.916537 6.804136 2.896333 4.281131 3.816732 13 C 4.688315 6.136467 2.741171 2.421634 2.518678 14 C 3.349095 4.910741 2.960916 1.379206 1.911671 15 C 3.677575 3.695094 2.419884 2.480535 2.911984 16 C 3.537475 2.338462 3.597730 2.802919 3.116064 17 C 4.643942 1.341820 3.985709 4.126953 4.327974 18 C 5.576418 2.406877 3.566712 5.044955 5.287282 19 C 5.777149 3.573091 2.345618 4.841383 5.065567 20 C 5.095772 4.064032 1.349323 3.786293 4.021760 21 C 2.868060 4.865429 3.264336 2.399386 3.203693 22 C 1.743722 5.002554 4.686012 2.898316 3.849625 23 C 1.714043 5.961998 7.069030 4.493983 5.398895 24 C 2.543266 6.132841 6.680379 4.928476 5.885578 25 C 3.989075 7.155966 7.742098 6.384725 7.345216 26 C 4.700823 8.031096 9.076280 7.346852 8.293335 27 C 6.077127 9.116316 10.127305 8.681971 9.635346 28 C 6.764196 9.414339 10.021164 9.154208 10.116628 29 C 6.302414 8.691567 8.839345 8.413458 9.367192 30 C 4.986001 7.546191 7.619315 7.027894 7.980537 31 C 8.197747 10.676090 11.285561 10.585175 11.547824 32 H 7.361107 6.708642 5.274320 4.631726 3.697839 33 H 7.418464 7.315482 2.690354 4.966920 4.657317 34 H 2.936894 2.588790 4.475325 2.435105 2.754837 35 H 6.191827 2.679666 4.498744 6.012902 6.305320 36 H 3.745142 5.611312 3.076927 3.328997 4.065004 37 H 2.444186 6.548995 8.099265 5.260865 6.108048 38 H 4.422164 8.039780 9.404627 7.197961 8.111710 39 H 6.774819 9.877837 11.140621 9.474521 10.415010 40 H 7.130233 9.173216 8.990638 9.035288 9.972278 41 H 4.923373 7.131193 6.698744 6.582929 7.508863 42 H 5.270651 6.515580 2.260374 3.356441 3.554376 43 H 4.715431 6.956761 3.797974 2.586353 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613909 6.142408 0.000000 10 N 15.680039 14.229097 13.668372 7.617158 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190842 14.595462 13 C 3.609401 2.432176 1.454939 4.901289 12.349204 14 C 4.488279 2.864768 2.437915 3.775625 11.377422 15 C 4.915892 3.692469 3.264303 3.600573 10.978894 16 C 5.555879 4.181585 4.192931 4.008618 11.112862 17 C 6.123494 5.110284 5.112413 4.808376 11.352125 18 C 6.363696 5.765518 5.467835 5.080064 11.220641 19 C 5.578505 5.239561 4.671419 5.041969 11.450358 20 C 4.687407 4.162820 3.462843 4.531856 11.493615 21 C 5.775339 4.322383 3.753822 2.410075 9.955270 22 C 7.085210 5.388967 5.041856 1.300434 8.874885 23 C 9.194632 7.251500 7.177755 2.308168 7.766558 24 C 9.301656 7.561668 7.250196 1.377874 6.863504 25 C 10.628401 8.974022 8.577666 2.459861 5.388406 26 C 11.808486 10.036398 9.746062 3.743072 4.831445 27 C 13.042408 11.338007 10.981149 4.881151 3.508998 28 C 13.212783 11.681962 11.180677 5.072637 2.595990 29 C 12.180095 10.794353 10.188585 4.225116 3.509229 30 C 10.852341 9.419872 8.847106 2.838782 4.832691 31 C 14.573926 13.090499 12.553249 6.477052 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168225 33 H 2.153088 3.226285 2.128824 7.333979 14.511133 34 H 5.897441 4.200939 4.476120 4.096015 11.191141 35 H 7.402210 6.849374 6.548328 5.492677 10.938746 36 H 6.015903 4.868410 4.027415 2.570606 9.722495 37 H 10.054404 8.028795 8.069412 3.351693 7.732173 38 H 11.851320 9.951113 9.796723 4.099401 5.634641 39 H 13.955143 12.179156 11.887660 5.847080 3.488646 40 H 12.498559 11.270183 10.563874 4.858558 3.489129 41 H 10.072751 8.790656 8.116333 2.463705 5.650720 42 H 3.932000 3.305298 2.070177 4.945698 12.132587 43 H 4.146394 2.796494 2.086429 5.127199 12.455648 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622924 1.516484 0.000000 15 C 4.630266 4.123127 2.682665 1.560884 0.000000 16 C 5.026572 5.057868 3.890900 2.586398 1.481529 17 C 5.719042 5.739015 4.980638 3.820038 2.454193 18 C 6.263771 5.854391 5.294661 4.365486 2.817868 19 C 5.707057 4.907954 4.480966 3.867361 2.423165 20 C 4.783800 3.852624 3.153200 2.665936 1.471834 21 C 5.472014 4.789827 2.596756 1.469787 1.577284 22 C 6.610820 6.175815 3.881169 2.616053 2.671887 23 C 8.507181 8.406344 6.082098 4.783935 4.869879 24 C 8.797548 8.378408 6.036681 4.829441 4.723302 25 C 10.196601 9.648351 7.316118 6.184784 5.964260 26 C 11.282989 10.873940 8.500942 7.331655 7.179925 27 C 12.574877 12.065489 9.705335 8.582918 8.358574 28 C 12.881702 12.164950 9.877301 8.846297 8.505887 29 C 11.953049 11.092738 8.887739 7.932492 7.518633 30 C 10.587880 9.788065 7.558106 6.561151 6.185782 31 C 14.280699 13.503659 11.239633 10.244329 9.867935 32 H 1.080353 3.137420 4.463947 4.874004 5.392696 33 H 3.152722 1.080370 2.872473 4.071811 4.445219 34 H 5.138996 5.499951 4.171089 2.766606 2.224231 35 H 7.326263 6.901925 6.326202 5.358629 3.800609 36 H 5.939906 4.879427 2.758617 2.181522 2.210481 37 H 9.280009 9.329188 7.023240 5.722630 5.843325 38 H 11.212593 10.991866 8.604145 7.386381 7.348640 39 H 13.428763 13.007787 10.623972 9.478307 9.295948 40 H 12.381856 11.370826 9.270591 8.414828 7.923568 41 H 9.910554 8.973142 6.840392 5.934954 5.484353 42 H 4.145063 2.665480 1.087029 2.177596 2.911986 43 H 3.901809 3.166331 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416218 1.453015 0.000000 19 C 2.758802 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635687 3.734915 4.063574 3.637941 2.650373 22 C 3.088582 4.138892 4.660658 4.591154 3.875186 23 C 4.716152 5.576520 6.321748 6.624452 6.135231 24 C 4.820883 5.567793 6.005791 6.185756 5.770231 25 C 6.076428 6.648231 6.898250 7.102505 6.836219 26 C 7.140169 7.693589 8.057504 8.377688 8.136426 27 C 8.348492 8.798905 9.029596 9.349441 9.199775 28 C 8.633546 8.990551 8.995629 9.219256 9.149843 29 C 7.788540 8.125293 7.983573 8.086809 8.024952 30 C 6.478400 6.915462 6.869700 6.946856 6.785815 31 C 9.999570 10.284719 10.206484 10.434283 10.433370 32 H 5.545087 6.156675 6.827324 6.427626 5.617490 33 H 5.554069 6.156188 6.029358 4.912714 3.902611 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390902 4.382183 3.706156 2.727275 37 H 5.538462 6.342168 7.176953 7.585807 7.140507 38 H 7.184602 7.807547 8.355267 8.744775 8.444575 39 H 9.206314 9.654321 9.957108 10.338416 10.192644 40 H 8.290754 8.543458 8.221692 8.238010 8.248104 41 H 5.939110 6.357084 6.162120 6.097194 5.930245 42 H 4.315947 5.255398 5.274477 4.259534 2.958185 43 H 4.670285 5.864429 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539865 1.475226 0.000000 26 C 6.100869 4.723363 3.020313 2.507309 1.401420 27 C 7.285649 5.975219 4.404358 3.778537 2.422136 28 C 7.450713 6.306154 5.207704 4.267533 2.792417 29 C 6.488292 5.517892 4.955757 3.765189 2.422328 30 C 5.126390 4.131510 3.774790 2.485970 1.400774 31 C 8.831518 7.726771 6.621513 5.705479 4.230376 32 H 6.297431 7.325431 9.051930 9.463201 10.891770 33 H 5.004934 6.456859 8.791486 8.601542 9.775733 34 H 2.958482 3.054354 4.257487 4.664580 6.008192 35 H 4.881906 5.286512 6.702454 6.299616 7.006790 36 H 1.085501 2.132696 4.487601 3.914774 4.949082 37 H 4.931514 3.482872 1.080120 2.213063 2.945924 38 H 6.298220 4.843586 2.718593 2.735298 2.162834 39 H 8.231060 6.870104 5.065384 4.654244 3.406311 40 H 6.949397 6.155281 5.899385 4.635143 3.406685 41 H 4.468915 3.733055 4.043139 2.677195 2.147317 42 H 2.751395 4.143581 6.477007 6.201733 7.348499 43 H 3.087606 4.117348 6.093127 6.141651 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428141 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915175 13.234550 13.615069 12.741058 11.366037 33 H 11.059414 12.181467 12.161570 11.015784 9.766538 34 H 6.925873 8.205618 8.662992 7.960966 6.634046 35 H 8.109417 8.965400 8.855072 7.866608 6.880155 36 H 6.272942 7.337082 7.316456 6.227037 4.935364 37 H 2.908879 4.244459 5.283877 5.315240 4.317239 38 H 1.084481 2.132809 3.385562 3.875005 3.404170 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615451 9.730309 9.748822 8.657879 7.388561 43 H 8.523352 9.739246 9.983612 9.070052 7.753076 31 32 33 34 35 31 C 0.000000 32 H 15.027497 0.000000 33 H 13.451864 4.168915 0.000000 34 H 10.059105 5.528211 6.130931 0.000000 35 H 9.979627 7.856901 7.020228 4.186049 0.000000 36 H 8.635636 6.863090 4.858792 3.969498 5.130503 37 H 6.626132 9.746420 9.768496 4.951932 7.499841 38 H 4.586280 11.770458 11.275087 6.809399 8.467376 39 H 2.674206 14.048227 13.162655 8.982776 9.873066 40 H 2.674191 13.215160 11.196145 8.583305 8.042851 41 H 4.599868 10.737727 8.880554 6.245367 6.216006 42 H 11.057446 5.194265 2.568160 4.799963 6.248137 43 H 11.346088 4.809635 3.514670 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626225 2.241131 0.000000 39 H 8.338192 4.694478 2.459335 0.000000 40 H 6.546269 6.338299 4.959181 4.301982 0.000000 41 H 4.127197 4.792619 4.296596 4.958213 2.482307 42 H 2.485812 7.482477 8.849705 10.701012 8.920887 43 H 3.241994 6.968880 8.559743 10.612517 9.504624 41 42 43 41 H 0.000000 42 H 6.565789 0.000000 43 H 7.118215 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277742 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961026988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2665 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1907 11. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000068 -0.000000168 -0.000001067 2 9 0.000000252 0.000001475 -0.000000059 3 9 0.000000265 0.000001252 0.000000993 4 8 0.000000082 0.000000727 -0.000000807 5 1 0.000000098 0.000001300 -0.000000873 6 7 0.000000363 0.000002476 0.000000228 7 7 0.000000190 0.000001896 -0.000000552 8 7 0.000000230 0.000001593 -0.000000003 9 7 -0.000000124 -0.000000642 0.000000066 10 7 -0.000000545 -0.000003685 0.000000677 11 6 0.000000372 0.000002524 -0.000000533 12 6 0.000000363 0.000002057 0.000000288 13 6 0.000000201 0.000000950 0.000000061 14 6 -0.000000000 0.000000973 -0.000000166 15 6 0.000000235 0.000000802 0.000000157 16 6 0.000000175 0.000001022 -0.000000107 17 6 0.000000095 0.000001303 0.000000169 18 6 0.000000356 0.000001409 0.000000887 19 6 0.000000184 0.000000930 0.000001189 20 6 0.000000174 0.000001273 0.000000722 21 6 0.000000135 0.000000233 0.000000080 22 6 -0.000000076 -0.000000231 -0.000000336 23 6 -0.000000187 -0.000000872 -0.000000928 24 6 -0.000000197 -0.000001051 -0.000000480 25 6 -0.000000243 -0.000001664 -0.000000240 26 6 -0.000000372 -0.000002071 -0.000000524 27 6 -0.000000417 -0.000002644 -0.000000409 28 6 -0.000000405 -0.000002649 0.000000294 29 6 -0.000000282 -0.000002293 0.000000578 30 6 -0.000000210 -0.000001670 0.000000452 31 6 -0.000000386 -0.000003281 0.000000350 32 1 0.000000347 0.000002818 -0.000000682 33 1 0.000000344 0.000001830 0.000000803 34 1 0.000000107 0.000000967 -0.000000576 35 1 0.000000235 0.000001092 0.000001075 36 1 0.000000034 0.000000042 0.000000436 37 1 -0.000000248 -0.000001014 -0.000001388 38 1 -0.000000349 -0.000001916 -0.000001049 39 1 -0.000000462 -0.000002878 -0.000000676 40 1 -0.000000297 -0.000002397 0.000001090 41 1 -0.000000194 -0.000001455 0.000000726 42 1 0.000000176 0.000000841 0.000000440 43 1 0.000000051 0.000000797 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 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=-3.39D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.94340228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65801612D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00019040 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79968 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98063 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74581 R29 2.54368 -0.00000 0.00000 -0.00001 -0.00001 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00001 0.00001 2.03199 A27 2.14730 0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 -0.00000 0.00000 -0.00001 -0.00001 2.01746 A38 2.06530 0.00000 0.00000 0.00000 0.00000 2.06531 A39 2.18092 0.00000 0.00000 0.00000 0.00000 2.18093 A40 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A41 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06068 A42 2.12905 0.00000 0.00000 0.00001 0.00001 2.12905 A43 2.08492 -0.00000 0.00000 -0.00001 -0.00001 2.08491 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18384 A45 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00000 -0.00000 2.12848 A47 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94948 A49 1.99286 0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 A54 2.25100 0.00000 0.00000 -0.00000 -0.00000 2.25099 A55 1.99651 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A57 2.20827 -0.00000 0.00000 -0.00001 -0.00001 2.20826 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11657 A59 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 -0.00000 -0.00000 -0.00909 D4 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0.00003 0.00003 1.22526 D23 2.30577 0.00000 0.00000 0.00003 0.00003 2.30580 D24 0.15250 0.00000 0.00000 0.00003 0.00003 0.15254 D25 -1.92447 0.00000 0.00000 0.00003 0.00003 -1.92443 D26 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00555 D27 -3.13535 -0.00000 0.00000 0.00000 0.00000 -3.13535 D28 -0.00174 0.00000 0.00000 -0.00001 -0.00001 -0.00175 D29 -3.13783 0.00000 0.00000 0.00001 0.00001 -3.13782 D30 1.20775 0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -1.29209 0.00000 0.00000 -0.00001 -0.00001 -1.29210 D32 -2.59617 0.00000 0.00000 -0.00001 -0.00001 -2.59618 D33 -2.96645 0.00000 0.00000 -0.00000 -0.00000 -2.96646 D34 0.81689 0.00000 0.00000 -0.00001 -0.00001 0.81688 D35 -0.48718 -0.00000 0.00000 -0.00001 -0.00001 -0.48719 D36 -0.86418 0.00000 0.00000 -0.00001 -0.00001 -0.86418 D37 2.91917 0.00000 0.00000 -0.00001 -0.00001 2.91916 D38 1.61509 -0.00000 0.00000 -0.00001 -0.00001 1.61508 D39 -0.03995 0.00000 0.00000 0.00000 0.00000 -0.03995 D40 -2.56014 0.00000 0.00000 0.00000 0.00000 -2.56013 D41 2.45098 -0.00000 0.00000 0.00001 0.00001 2.45099 D42 -0.06921 -0.00000 0.00000 0.00001 0.00001 -0.06920 D43 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39730 0.00000 0.00000 0.00000 0.00000 -2.39729 D46 0.19807 0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87017 -0.00000 0.00000 -0.00002 -0.00002 -2.87019 D48 0.28649 -0.00000 0.00000 -0.00002 -0.00002 0.28647 D49 -0.28117 -0.00000 0.00000 -0.00002 -0.00002 -0.28119 D50 2.87550 -0.00000 0.00000 -0.00002 -0.00002 2.87548 D51 2.29928 -0.00000 0.00000 -0.00003 -0.00003 2.29926 D52 -0.82724 -0.00000 0.00000 -0.00002 -0.00002 -0.82726 D53 0.06232 0.00000 0.00000 0.00003 0.00003 0.06235 D54 3.06663 0.00000 0.00000 0.00002 0.00002 3.06665 D55 -2.48408 0.00000 0.00000 0.00003 0.00003 -2.48405 D56 0.52023 0.00000 0.00000 0.00002 0.00002 0.52025 D57 1.22963 0.00000 0.00000 0.00004 0.00004 1.22967 D58 -2.04925 0.00000 0.00000 0.00003 0.00003 -2.04922 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32196 D62 -0.03008 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00001 0.00001 -2.83369 D68 0.50813 -0.00000 0.00000 0.00002 0.00002 0.50815 D69 0.50614 0.00000 0.00000 0.00001 0.00001 0.50614 D70 -2.43522 -0.00000 0.00000 0.00001 0.00001 -2.43521 D71 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00001 -0.00001 2.65591 D73 2.74661 -0.00000 0.00000 -0.00002 -0.00002 2.74660 D74 -0.25212 -0.00000 0.00000 -0.00001 -0.00001 -0.25213 D75 -0.11293 0.00000 0.00000 -0.00000 -0.00000 -0.11293 D76 3.01543 0.00000 0.00000 -0.00001 -0.00001 3.01542 D77 1.20662 0.00000 0.00000 -0.00001 -0.00001 1.20661 D78 -1.94821 0.00000 0.00000 -0.00001 -0.00001 -1.94822 D79 -2.73020 0.00000 0.00000 -0.00000 -0.00000 -2.73021 D80 0.39815 0.00000 0.00000 -0.00001 -0.00001 0.39815 D81 0.00818 -0.00000 0.00000 0.00001 0.00001 0.00819 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13236 0.00000 0.00000 0.00004 0.00004 -3.13232 D84 0.00324 -0.00000 0.00000 0.00003 0.00003 0.00327 D85 -3.05924 0.00000 0.00000 0.00032 0.00032 -3.05891 D86 0.08367 0.00000 0.00000 0.00032 0.00032 0.08399 D87 0.08860 0.00000 0.00000 0.00034 0.00034 0.08894 D88 -3.05168 0.00000 0.00000 0.00034 0.00034 -3.05134 D89 -3.13540 0.00000 0.00000 0.00002 0.00002 -3.13538 D90 0.01189 0.00000 0.00000 0.00004 0.00004 0.01193 D91 0.00489 0.00000 0.00000 0.00002 0.00002 0.00490 D92 -3.13101 0.00000 0.00000 0.00004 0.00004 -3.13097 D93 3.13651 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00397 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D95 -0.00380 -0.00000 0.00000 -0.00001 -0.00001 -0.00381 D96 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13890 D97 -0.00249 0.00000 0.00000 -0.00001 -0.00001 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13349 0.00000 0.00000 -0.00003 -0.00003 3.13345 D100 -0.00538 0.00000 0.00000 -0.00002 -0.00002 -0.00540 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13784 -0.00000 0.00000 -0.00001 -0.00001 3.13782 D104 -0.00217 -0.00000 0.00000 -0.00001 -0.00001 -0.00218 D105 0.00211 -0.00000 0.00000 0.00001 0.00001 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001097 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-5.115307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646277 5.301183 7.296607 2 9 0 -1.111849 7.921514 3.842705 3 9 0 3.888704 9.620239 3.883407 4 8 0 3.115037 5.624582 4.903687 5 1 0 3.257074 5.387650 3.965574 6 7 0 5.256397 7.457056 0.950236 7 7 0 4.349475 6.053173 2.457962 8 7 0 4.951259 7.088463 3.082107 9 7 0 2.054181 7.542689 8.479312 10 7 0 -0.390753 9.413238 15.446700 11 6 0 4.555717 6.320157 1.180934 12 6 0 5.483492 7.914660 2.169805 13 6 0 4.939467 7.173607 4.534505 14 6 0 3.539687 6.927054 5.063230 15 6 0 2.419478 8.005481 4.927336 16 6 0 1.063556 7.509421 4.595168 17 6 0 0.117160 8.360266 4.154981 18 6 0 0.345719 9.791585 4.256706 19 6 0 1.633372 10.180057 4.202808 20 6 0 2.658873 9.344528 4.365247 21 6 0 3.075373 7.577883 6.296563 22 6 0 2.296007 6.917901 7.364731 23 6 0 1.008587 5.522764 8.872107 24 6 0 1.323583 6.765072 9.351136 25 6 0 0.953254 7.318337 10.667587 26 6 0 0.296905 6.535668 11.627072 27 6 0 -0.051993 7.069586 12.857185 28 6 0 0.257845 8.404595 13.144284 29 6 0 0.916597 9.196156 12.197331 30 6 0 1.259824 8.651515 10.968948 31 6 0 -0.101458 8.963258 14.419636 32 1 0 4.187676 5.672906 0.398136 33 1 0 6.011270 8.818483 2.437673 34 1 0 0.834410 6.458622 4.722402 35 1 0 -0.485664 10.427577 4.555591 36 1 0 3.702628 8.371858 6.689586 37 1 0 0.444372 4.734158 9.347943 38 1 0 0.058480 5.498350 11.419166 39 1 0 -0.559439 6.460433 13.596531 40 1 0 1.154281 10.228888 12.426500 41 1 0 1.769482 9.255127 10.227599 42 1 0 5.325973 8.148571 4.820322 43 1 0 5.584685 6.391688 4.943952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138368 0.000000 3 F 5.944128 5.281368 0.000000 4 O 2.826290 4.926271 4.195808 0.000000 5 H 3.701070 5.052034 4.280248 0.977940 0.000000 6 N 7.612961 7.009754 3.892743 4.855219 4.167973 7 N 5.593322 5.935846 3.868872 2.772922 1.977159 8 N 5.646174 6.167151 2.860244 2.972004 2.558035 9 N 2.567007 5.627200 5.366939 4.194001 5.144412 10 N 9.353208 11.721686 12.331518 11.738808 12.701506 11 C 6.848694 6.463023 4.317269 4.051946 3.210960 12 C 6.916544 6.804201 2.896340 4.281138 3.816740 13 C 4.688313 6.136479 2.741175 2.421635 2.518684 14 C 3.349094 4.910745 2.960919 1.379208 1.911670 15 C 3.677568 3.695097 2.419888 2.480532 2.911973 16 C 3.537464 2.338462 3.597724 2.802923 3.116059 17 C 4.643921 1.341820 3.985703 4.126960 4.327976 18 C 5.576392 2.406879 3.566714 5.044959 5.287285 19 C 5.777124 3.573084 2.345620 4.841375 5.065555 20 C 5.095769 4.064033 1.349322 3.786291 4.021749 21 C 2.868060 4.865422 3.264360 2.399388 3.203692 22 C 1.743722 5.002538 4.686036 2.898314 3.849622 23 C 1.714044 5.961974 7.069052 4.493980 5.398890 24 C 2.543264 6.132821 6.680410 4.928472 5.885572 25 C 3.989072 7.155941 7.742139 6.384721 7.345210 26 C 4.700818 8.031285 9.076340 7.346827 8.293316 27 C 6.077121 9.116465 10.127370 8.681950 9.635330 28 C 6.764188 9.414287 10.021215 9.154205 10.116622 29 C 6.302408 8.691323 8.839377 8.413473 9.367197 30 C 4.985996 7.545931 7.619338 7.027911 7.980543 31 C 8.197738 10.676028 11.285616 10.585173 11.547818 32 H 7.361100 6.708670 5.274272 4.631725 3.697839 33 H 7.418478 7.315565 2.690400 4.966930 4.657328 34 H 2.936891 2.588791 4.475315 2.435108 2.754826 35 H 6.191789 2.679676 4.498746 6.012901 6.305320 36 H 3.745143 5.611303 3.076966 3.328997 4.065004 37 H 2.444192 6.548947 8.099282 5.260867 6.108047 38 H 4.422156 8.040159 9.404692 7.197913 8.111676 39 H 6.774813 9.878109 11.140697 9.474490 10.414987 40 H 7.130227 9.172832 8.990659 9.035315 9.972291 41 H 4.923369 7.130740 6.698744 6.582964 7.508879 42 H 5.270652 6.515584 2.260389 3.356443 3.554381 43 H 4.715426 6.956772 3.797980 2.586355 2.717184 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182207 6.613901 6.142410 0.000000 10 N 15.680065 14.229094 13.668388 7.617162 0.000000 11 C 1.355253 1.320840 2.088350 7.811440 15.412553 12 C 1.322241 2.198673 1.340958 7.190857 14.595494 13 C 3.609401 2.432179 1.454939 4.901286 12.349219 14 C 4.488286 2.864759 2.437916 3.775626 11.377431 15 C 4.915914 3.692452 3.264308 3.600577 10.978898 16 C 5.555915 4.181576 4.192946 4.008618 11.112843 17 C 6.123556 5.110288 5.112441 4.808360 11.352077 18 C 6.363767 5.765524 5.467864 5.080037 11.220584 19 C 5.578555 5.239549 4.671434 5.041952 11.450337 20 C 4.687428 4.162798 3.462847 4.531866 11.493630 21 C 5.775351 4.322376 3.753825 2.410076 9.955279 22 C 7.085221 5.388958 5.041857 1.300434 8.874886 23 C 9.194640 7.251491 7.177755 2.308170 7.766545 24 C 9.301666 7.561658 7.250196 1.377874 6.863500 25 C 10.628415 8.974013 8.577668 2.459862 5.388403 26 C 11.808487 10.036369 9.746026 3.743061 4.831443 27 C 13.042415 11.337983 10.981122 4.881144 3.508996 28 C 13.212803 11.681956 11.180686 5.072639 2.595989 29 C 12.180127 10.794365 10.188630 4.225129 3.509229 30 C 10.852369 9.419883 8.847151 2.838800 4.832690 31 C 14.573949 13.090494 12.553261 6.477055 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168222 33 H 2.153088 3.226285 2.128824 7.334004 14.511183 34 H 5.897464 4.200924 4.476127 4.096025 11.191129 35 H 7.402286 6.849381 6.548355 5.492630 10.938655 36 H 6.015912 4.868404 4.027417 2.570606 9.722514 37 H 10.054414 8.028790 8.069417 3.351694 7.732145 38 H 11.851302 9.951062 9.796647 4.099376 5.634642 39 H 13.955142 12.179122 11.887612 5.847069 3.488644 40 H 12.498602 11.270209 10.563947 4.858578 3.489130 41 H 10.072790 8.790685 8.116415 2.463738 5.650720 42 H 3.931997 3.305297 2.070177 4.945698 12.132611 43 H 4.146390 2.796513 2.086431 5.127186 12.455655 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481677 2.537110 0.000000 14 C 4.058677 3.622934 1.516483 0.000000 15 C 4.630266 4.123155 2.682662 1.560878 0.000000 16 C 5.026583 5.057909 3.890905 2.586399 1.481532 17 C 5.719073 5.739077 4.980647 3.820040 2.454195 18 C 6.263806 5.854460 5.294667 4.365484 2.817869 19 C 5.707070 4.908008 4.480963 3.867349 2.423156 20 C 4.783794 3.852656 3.153197 2.665932 1.471836 21 C 5.472015 4.789842 2.596754 1.469788 1.577283 22 C 6.610820 6.175828 3.881166 2.616053 2.671885 23 C 8.507180 8.406354 6.082096 4.783936 4.869878 24 C 8.797547 8.378419 6.036676 4.829441 4.723304 25 C 10.196602 9.648366 7.316115 6.184785 5.964266 26 C 11.282984 10.873924 8.500874 7.331634 7.179982 27 C 12.574875 12.065482 9.705282 8.582903 8.358623 28 C 12.881705 12.164975 9.877308 8.846302 8.505891 29 C 11.953057 11.092793 8.887806 7.932517 7.518590 30 C 10.587887 9.788117 7.558177 6.561177 6.185728 31 C 14.280703 13.503688 11.239644 10.244335 9.867938 32 H 1.080353 3.137421 4.463949 4.874000 5.392688 33 H 3.152722 1.080370 2.872471 4.071827 4.445264 34 H 5.138997 5.499978 4.171091 2.766608 2.224233 35 H 7.326304 6.901995 6.326200 5.358620 3.800604 36 H 5.939906 4.879440 2.758614 2.181523 2.210482 37 H 9.280010 9.329201 7.023246 5.722634 5.843318 38 H 11.212578 10.991815 8.604015 7.386333 7.348733 39 H 13.428758 13.007762 10.623883 9.478280 9.296024 40 H 12.381869 11.370906 9.270704 8.414869 7.923492 41 H 9.910565 8.973225 6.840530 5.935003 5.484241 42 H 4.145061 2.665477 1.087030 2.177596 2.911982 43 H 3.901820 3.166319 1.093321 2.117277 3.552906 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416220 1.453018 0.000000 19 C 2.758792 2.369140 1.346055 0.000000 20 C 2.442441 2.733732 2.358457 1.332722 0.000000 21 C 2.635686 3.734906 4.063558 3.637923 2.650375 22 C 3.088578 4.138875 4.660633 4.591133 3.875189 23 C 4.716146 5.576499 6.321720 6.624431 6.135235 24 C 4.820881 5.567776 6.005765 6.185739 5.770241 25 C 6.076426 6.648211 6.898221 7.102491 6.836233 26 C 7.140282 7.693739 8.057647 8.377793 8.136504 27 C 8.348583 8.799024 9.029712 9.349532 9.199846 28 C 8.633533 8.990513 8.995583 9.219237 9.149858 29 C 7.788425 8.125098 7.983356 8.086670 8.024904 30 C 6.478269 6.915248 6.869464 6.946699 6.785755 31 C 9.999553 10.284674 10.206431 10.434261 10.433385 32 H 5.545088 6.156695 6.827350 6.427628 5.617474 33 H 5.554126 6.156269 6.029451 4.912797 3.902670 34 H 1.082993 2.110134 3.400637 3.841535 3.432882 35 H 3.304131 2.190355 1.088584 2.162414 3.331267 36 H 3.477799 4.390892 4.382164 3.706139 2.727281 37 H 5.538442 6.342128 7.176907 7.585773 7.140503 38 H 7.184812 7.807841 8.355549 8.744969 8.444696 39 H 9.206466 9.654534 9.957320 10.338571 10.192749 40 H 8.290566 8.543149 8.221346 8.237780 8.248011 41 H 5.938863 6.356700 6.161692 6.096895 5.930108 42 H 4.315948 5.255400 5.274474 4.259525 2.958179 43 H 4.670288 5.864436 6.283181 5.523940 4.196968 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889543 2.424054 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865862 3.587784 2.539860 1.475225 0.000000 26 C 6.100855 4.723353 3.020314 2.507305 1.401420 27 C 7.285640 5.975213 4.404354 3.778534 2.422135 28 C 7.450718 6.306155 5.207692 4.267529 2.792414 29 C 6.488312 5.517902 4.955743 3.765187 2.422327 30 C 5.126411 4.131521 3.774777 2.485970 1.400774 31 C 8.831525 7.726771 6.621501 5.705476 4.230372 32 H 6.297428 7.325427 9.051925 9.463196 10.891766 33 H 5.004959 6.456880 8.791504 8.601563 9.775759 34 H 2.958487 3.054359 4.257490 4.664588 6.008200 35 H 4.881877 5.286472 6.702409 6.299569 7.006737 36 H 1.085500 2.132696 4.487603 3.914775 4.949086 37 H 4.931517 3.482875 1.080120 2.213060 2.945913 38 H 6.298187 4.843562 2.718604 2.735291 2.162832 39 H 8.231044 6.870093 5.065384 4.654241 3.406310 40 H 6.949428 6.155296 5.899367 4.635143 3.406684 41 H 4.468953 3.733077 4.043124 2.677198 2.147318 42 H 2.751394 4.143581 6.477009 6.201731 7.348501 43 H 3.087598 4.117339 6.093119 6.141635 7.420838 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400241 0.000000 29 C 2.790594 2.428143 1.399015 0.000000 30 C 2.416020 2.790844 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455466 3.722569 32 H 11.915179 13.234555 13.615065 12.741047 11.366024 33 H 11.059398 12.181464 12.161609 11.015865 9.766615 34 H 6.925989 8.205711 8.662987 7.960868 6.633935 35 H 8.109576 8.965526 8.854994 7.866316 6.879846 36 H 6.272903 7.337055 7.316469 6.227093 4.935426 37 H 2.908886 4.244453 5.283854 5.315209 4.317211 38 H 1.084481 2.132812 3.385563 3.875007 3.404170 39 H 2.148896 1.084066 2.156907 3.408904 3.874888 40 H 3.874798 3.409074 2.155657 1.084226 2.150280 41 H 3.394476 3.874157 3.393450 2.147262 1.083373 42 H 8.615384 9.730257 9.748837 8.657962 7.388648 43 H 8.523230 9.739145 9.983610 9.070149 7.753181 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451909 4.168916 0.000000 34 H 10.059095 5.528202 6.130972 0.000000 35 H 9.979540 7.856935 7.020321 4.186051 0.000000 36 H 8.635652 6.863087 4.858814 3.969504 5.130468 37 H 6.626106 9.746416 9.768516 4.951923 7.499776 38 H 4.586282 11.770465 11.275026 6.809614 8.467705 39 H 2.674207 14.048236 13.162627 8.982928 9.873312 40 H 2.674190 13.215143 11.196261 8.583144 8.042394 41 H 4.599867 10.737706 8.880675 6.245158 6.215464 42 H 11.057466 5.194263 2.568157 4.799964 6.248125 43 H 11.346091 4.809650 3.514648 4.755910 7.299888 36 37 38 39 40 36 H 0.000000 37 H 5.560212 0.000000 38 H 6.626144 2.241175 0.000000 39 H 8.338144 4.694482 2.459339 0.000000 40 H 6.546358 6.338261 4.959183 4.301984 0.000000 41 H 4.127318 4.792586 4.296596 4.958215 2.482307 42 H 2.485811 7.482486 8.849571 10.700922 8.921024 43 H 3.241983 6.968885 8.559520 10.612356 9.504794 41 42 43 41 H 0.000000 42 H 6.565953 0.000000 43 H 7.118426 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965333131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000234 0.000169 -0.000113 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2026 755. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000351 -0.000000481 -0.000001077 2 9 0.000000379 0.000001499 0.000000053 3 9 0.000000185 0.000001407 0.000000878 4 8 0.000000309 0.000001164 -0.000000551 5 1 0.000000172 0.000001156 -0.000001105 6 7 0.000000550 0.000002854 0.000000058 7 7 0.000000315 0.000001805 -0.000000556 8 7 0.000000169 0.000001737 0.000000081 9 7 -0.000000481 -0.000000710 -0.000000019 10 7 -0.000000390 -0.000003636 0.000000525 11 6 0.000000353 0.000002639 0.000000099 12 6 0.000000244 0.000001475 -0.000000109 13 6 0.000000078 0.000000932 -0.000000232 14 6 -0.000000073 -0.000000043 -0.000000139 15 6 0.000000357 0.000001546 -0.000000264 16 6 0.000000056 0.000001020 -0.000000101 17 6 -0.000000186 0.000001339 0.000000233 18 6 0.000000334 0.000000584 0.000000583 19 6 0.000000520 0.000002405 0.000000847 20 6 -0.000000115 0.000000487 0.000001623 21 6 0.000000243 0.000000117 0.000000022 22 6 -0.000000161 -0.000000161 0.000000098 23 6 0.000000014 -0.000000593 -0.000001396 24 6 0.000000112 -0.000000913 -0.000000218 25 6 -0.000000178 -0.000001480 -0.000000249 26 6 -0.000000131 -0.000001824 -0.000000888 27 6 -0.000000409 -0.000002443 -0.000000286 28 6 -0.000000261 -0.000002734 0.000000056 29 6 -0.000000335 -0.000002349 0.000000584 30 6 -0.000000329 -0.000002267 0.000000244 31 6 -0.000000780 -0.000003281 0.000001040 32 1 0.000000392 0.000002837 -0.000000760 33 1 0.000000262 0.000001945 0.000000828 34 1 0.000000070 0.000000989 -0.000000631 35 1 0.000000193 0.000001088 0.000001146 36 1 0.000000009 0.000000158 0.000000577 37 1 -0.000000193 -0.000000968 -0.000001319 38 1 -0.000000380 -0.000001950 -0.000001058 39 1 -0.000000495 -0.000002816 -0.000000616 40 1 -0.000000283 -0.000002436 0.000001189 41 1 -0.000000101 -0.000001505 0.000000618 42 1 0.000000076 0.000000798 0.000000501 43 1 0.000000242 0.000000610 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000682 RMS 0.000000144 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= 5.82D-11 DEPred=-5.12D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34844 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.15133735D-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: 0.38576 0.61424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011371 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 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00001 0.00000 0.00001 2.94964 R22 2.77750 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78137 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 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-2.48405 0.00000 -0.00002 -0.00000 -0.00002 -2.48407 D56 0.52025 -0.00000 -0.00001 -0.00000 -0.00001 0.52024 D57 1.22967 0.00000 -0.00002 0.00000 -0.00002 1.22964 D58 -2.04922 -0.00000 -0.00002 0.00000 -0.00002 -2.04924 D59 -0.20643 -0.00000 -0.00001 -0.00000 -0.00001 -0.20644 D60 -2.55847 0.00000 -0.00000 0.00000 -0.00000 -2.55847 D61 2.32196 -0.00000 -0.00000 -0.00000 -0.00001 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D64 -0.20998 0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 -0.00001 -0.00000 -0.00001 -2.83370 D68 0.50815 0.00000 -0.00001 -0.00000 -0.00001 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00001 0.50614 D70 -2.43521 -0.00000 -0.00001 -0.00000 -0.00001 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65591 -0.00000 0.00001 0.00000 0.00001 2.65592 D73 2.74660 -0.00000 0.00001 0.00000 0.00001 2.74661 D74 -0.25213 0.00000 0.00001 0.00000 0.00001 -0.25212 D75 -0.11293 -0.00000 0.00000 0.00001 0.00002 -0.11292 D76 3.01542 -0.00000 0.00000 0.00001 0.00002 3.01544 D77 1.20661 0.00000 0.00001 0.00001 0.00002 1.20663 D78 -1.94822 0.00000 0.00001 0.00001 0.00002 -1.94820 D79 -2.73021 -0.00000 0.00000 0.00001 0.00001 -2.73019 D80 0.39815 -0.00000 0.00000 0.00001 0.00001 0.39816 D81 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D83 -3.13232 0.00000 -0.00003 0.00000 -0.00003 -3.13235 D84 0.00327 -0.00000 -0.00002 -0.00000 -0.00002 0.00325 D85 -3.05891 -0.00000 -0.00020 -0.00000 -0.00020 -3.05911 D86 0.08399 -0.00000 -0.00020 0.00000 -0.00020 0.08380 D87 0.08894 -0.00000 -0.00021 0.00000 -0.00021 0.08873 D88 -3.05134 -0.00000 -0.00021 0.00000 -0.00021 -3.05155 D89 -3.13538 0.00000 -0.00001 0.00000 -0.00001 -3.13539 D90 0.01193 0.00000 -0.00002 0.00000 -0.00002 0.01191 D91 0.00490 0.00000 -0.00001 0.00000 -0.00001 0.00489 D92 -3.13097 -0.00000 -0.00003 -0.00000 -0.00003 -3.13099 D93 3.13649 -0.00000 0.00001 -0.00000 0.00001 3.13650 D94 -0.00398 -0.00000 0.00001 -0.00000 0.00001 -0.00398 D95 -0.00381 -0.00000 0.00001 -0.00000 0.00001 -0.00381 D96 3.13890 -0.00000 0.00001 -0.00000 0.00001 3.13890 D97 -0.00250 -0.00000 0.00001 -0.00000 0.00001 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13345 0.00000 0.00002 0.00000 0.00002 3.13347 D100 -0.00540 0.00000 0.00001 0.00000 0.00001 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D104 -0.00218 0.00000 0.00001 -0.00000 0.00001 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000654 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-7.707385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646351 5.301156 7.296636 2 9 0 -1.111854 7.921410 3.842709 3 9 0 3.888663 9.620260 3.883430 4 8 0 3.115080 5.624581 4.903699 5 1 0 3.257119 5.387646 3.965587 6 7 0 5.256351 7.457104 0.950224 7 7 0 4.349497 6.053189 2.457962 8 7 0 4.951252 7.088501 3.082099 9 7 0 2.054184 7.542690 8.479313 10 7 0 -0.390755 9.413270 15.446688 11 6 0 4.555713 6.320181 1.180932 12 6 0 5.483444 7.914716 2.169790 13 6 0 4.939474 7.173642 4.534497 14 6 0 3.539703 6.927061 5.063235 15 6 0 2.419469 8.005467 4.927341 16 6 0 1.063559 7.509374 4.595180 17 6 0 0.117145 8.360193 4.154980 18 6 0 0.345672 9.791517 4.256687 19 6 0 1.633316 10.180027 4.202795 20 6 0 2.658832 9.344518 4.365251 21 6 0 3.075382 7.577886 6.296566 22 6 0 2.296032 6.917895 7.364741 23 6 0 1.008653 5.522739 8.872132 24 6 0 1.323606 6.765064 9.351145 25 6 0 0.953262 7.318337 10.667589 26 6 0 0.296722 6.535736 11.626998 27 6 0 -0.052178 7.069661 12.857108 28 6 0 0.257846 8.404612 13.144279 29 6 0 0.916781 9.196108 12.197399 30 6 0 1.260010 8.651459 10.969019 31 6 0 -0.101461 8.963282 14.419627 32 1 0 4.187686 5.672917 0.398138 33 1 0 6.011193 8.818559 2.437651 34 1 0 0.834434 6.458572 4.722427 35 1 0 -0.485731 10.427491 4.555553 36 1 0 3.702620 8.371877 6.689583 37 1 0 0.444479 4.734112 9.347983 38 1 0 0.058134 5.498468 11.419032 39 1 0 -0.559773 6.460560 13.596394 40 1 0 1.154606 10.228795 12.426622 41 1 0 1.769808 9.255021 10.227727 42 1 0 5.325963 8.148614 4.820313 43 1 0 5.584711 6.391734 4.943936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701073 5.052028 4.280259 0.977940 0.000000 6 N 7.612960 7.009713 3.892751 4.855218 4.167973 7 N 5.593328 5.935834 3.868891 2.772925 1.977162 8 N 5.646175 6.167131 2.860250 2.972005 2.558035 9 N 2.567007 5.627194 5.366913 4.194002 5.144413 10 N 9.353215 11.721687 12.331472 11.738810 12.701508 11 C 6.848696 6.462995 4.317287 4.051947 3.210961 12 C 6.916541 6.804165 2.896337 4.281136 3.816739 13 C 4.688313 6.136472 2.741173 2.421634 2.518682 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677577 3.695095 2.419884 2.480535 2.911978 16 C 3.537477 2.338462 3.597728 2.802922 3.116059 17 C 4.643941 1.341820 3.985707 4.126957 4.327973 18 C 5.576414 2.406877 3.566712 5.044958 5.287281 19 C 5.777145 3.573089 2.345619 4.841382 5.065562 20 C 5.095774 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743722 5.002543 4.686020 2.898315 3.849623 23 C 1.714043 5.961985 7.069037 4.493982 5.398892 24 C 2.543265 6.132819 6.680387 4.928475 5.885575 25 C 3.989074 7.155933 7.742108 6.384724 7.345213 26 C 4.700821 8.031148 9.076298 7.346843 8.293328 27 C 6.077125 9.116346 10.127324 8.681964 9.635339 28 C 6.764193 9.414284 10.021176 9.154208 10.116625 29 C 6.302412 8.691436 8.839348 8.413465 9.367192 30 C 4.985999 7.546058 7.619316 7.027901 7.980538 31 C 8.197744 10.676028 11.285573 10.585176 11.547821 32 H 7.361105 6.708644 5.274295 4.631727 3.697841 33 H 7.418471 7.315521 2.690378 4.966926 4.657325 34 H 2.936898 2.588790 4.475322 2.435107 2.754831 35 H 6.191820 2.679668 4.498744 6.012903 6.305318 36 H 3.745141 5.611307 3.076941 3.328997 4.065004 37 H 2.444188 6.548975 8.099271 5.260866 6.108047 38 H 4.422161 8.039912 9.404649 7.197944 8.111697 39 H 6.774817 9.877917 11.140645 9.474511 10.415001 40 H 7.130231 9.173027 8.990635 9.035298 9.972281 41 H 4.923371 7.130985 6.698735 6.582942 7.508866 42 H 5.270649 6.515582 2.260381 3.356441 3.554379 43 H 4.715426 6.956766 3.797977 2.586352 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142410 0.000000 10 N 15.680046 14.229094 13.668381 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190849 14.595476 13 C 3.609401 2.432177 1.454939 4.901292 12.349218 14 C 4.488283 2.864762 2.437915 3.775626 11.377426 15 C 4.915898 3.692455 3.264302 3.600569 10.978886 16 C 5.555892 4.181574 4.192935 4.008608 11.112834 17 C 6.123517 5.110278 5.112422 4.808356 11.352075 18 C 6.363721 5.765511 5.467843 5.080040 11.220585 19 C 5.578522 5.239549 4.671423 5.041952 11.450324 20 C 4.687413 4.162805 3.462842 4.531852 11.493605 21 C 5.775343 4.322378 3.753823 2.410076 9.955273 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194636 7.251496 7.177755 2.308169 7.766554 24 C 9.301659 7.561663 7.250197 1.377874 6.863503 25 C 10.628405 8.974017 8.577668 2.459861 5.388405 26 C 11.808486 10.036387 9.746050 3.743068 4.831445 27 C 13.042410 11.337997 10.981141 4.881148 3.508998 28 C 13.212789 11.681958 11.180682 5.072637 2.595990 29 C 12.180104 10.794355 10.188604 4.225121 3.509229 30 C 10.852349 9.419874 8.847124 2.838789 4.832691 31 C 14.573933 13.090496 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153088 3.226285 2.128824 7.333992 14.511156 34 H 5.897451 4.200929 4.476122 4.096009 11.191117 35 H 7.402236 6.849368 6.548336 5.492644 10.938670 36 H 6.015906 4.868406 4.027415 2.570608 9.722505 37 H 10.054409 8.028793 8.069414 3.351693 7.732163 38 H 11.851314 9.951094 9.796696 4.099391 5.634642 39 H 13.955142 12.179144 11.887644 5.847076 3.488646 40 H 12.498571 11.270190 10.563904 4.858565 3.489129 41 H 10.072762 8.790663 8.116365 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132604 43 H 4.146392 2.796503 2.086430 5.127203 12.455668 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630260 4.123138 2.682663 1.560882 0.000000 16 C 5.026571 5.057886 3.890902 2.586398 1.481530 17 C 5.719047 5.739042 4.980642 3.820039 2.454194 18 C 6.263775 5.854419 5.294663 4.365485 2.817868 19 C 5.707055 4.907977 4.480966 3.867358 2.423162 20 C 4.783791 3.852638 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507180 8.406349 6.082097 4.783935 4.869878 24 C 8.797546 8.378414 6.036682 4.829441 4.723299 25 C 10.196599 9.648358 7.316121 6.184784 5.964257 26 C 11.282986 10.873935 8.500920 7.331647 7.179943 27 C 12.574874 12.065488 9.705321 8.582913 8.358587 28 C 12.881699 12.164961 9.877311 8.846299 8.505880 29 C 11.953047 11.092760 8.887772 7.932502 7.518607 30 C 10.587878 9.788086 7.558139 6.561161 6.185752 31 C 14.280696 13.503672 11.239645 10.244332 9.867927 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071820 4.445240 34 H 5.138994 5.499964 4.171090 2.766607 2.224232 35 H 7.326270 6.901953 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023242 5.722631 5.843323 38 H 11.212588 10.991848 8.604098 7.386363 7.348674 39 H 13.428760 13.007779 10.623943 9.478298 9.295972 40 H 12.381855 11.370858 9.270642 8.414844 7.923527 41 H 9.910552 8.973174 6.840451 5.934972 5.484299 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138882 4.660645 4.591144 3.875186 23 C 4.716148 5.576509 6.321735 6.624443 6.135231 24 C 4.820874 5.567775 6.005770 6.185742 5.770229 25 C 6.076414 6.648205 6.898220 7.102486 6.836215 26 C 7.140202 7.693631 8.057543 8.377717 8.136448 27 C 8.348513 8.798930 9.029619 9.349460 9.199792 28 C 8.633523 8.990509 8.995582 9.219227 9.149835 29 C 7.788476 8.125188 7.983457 8.086731 8.024918 30 C 6.478332 6.915353 6.869581 6.946774 6.785778 31 C 9.999544 10.284672 10.206432 10.434250 10.433361 32 H 5.545079 6.156673 6.827322 6.427617 5.617476 33 H 5.554096 6.156226 6.029400 4.912752 3.902640 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727277 37 H 5.538454 6.342152 7.176935 7.585795 7.140505 38 H 7.184677 7.807651 8.355366 8.744843 8.444617 39 H 9.206360 9.654384 9.957170 10.338461 10.192675 40 H 8.290659 8.543305 8.221522 8.237892 8.248050 41 H 5.938995 6.356907 6.161924 6.097054 5.930176 42 H 4.315948 5.255399 5.274476 4.259532 2.958185 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325427 9.051927 9.463196 10.891764 33 H 5.004946 6.456869 8.791495 8.601553 9.775746 34 H 2.958483 3.054352 4.257486 4.664574 6.008183 35 H 4.881895 5.286494 6.702435 6.299586 7.006748 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043133 2.677196 2.147317 42 H 2.751395 4.143582 6.477007 6.201735 7.348504 43 H 3.087604 4.117348 6.093126 6.141651 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615061 12.741046 11.366025 33 H 11.059411 12.181469 12.161588 11.015818 9.766571 34 H 6.925907 8.205641 8.662973 7.960910 6.633986 35 H 8.109460 8.965423 8.855008 7.866458 6.880004 36 H 6.272928 7.337073 7.316463 6.227061 4.935391 37 H 2.908881 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615429 9.730294 9.748834 8.657917 7.388601 43 H 8.523314 9.739219 9.983626 9.070105 7.753130 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059083 5.528203 6.130952 0.000000 35 H 9.979555 7.856901 7.020270 4.186049 0.000000 36 H 8.635645 6.863086 4.858802 3.969499 5.130489 37 H 6.626122 9.746419 9.768505 4.951928 7.499816 38 H 4.586281 11.770460 11.275066 6.809475 8.467491 39 H 2.674206 14.048228 13.162647 8.982823 9.873137 40 H 2.674191 13.215143 11.196193 8.583222 8.042631 41 H 4.599868 10.737710 8.880603 6.245268 6.215762 42 H 11.057461 5.194264 2.568159 4.799964 6.248134 43 H 11.346106 4.809642 3.514659 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626194 2.241148 0.000000 39 H 8.338175 4.694480 2.459336 0.000000 40 H 6.546307 6.338283 4.959182 4.301983 0.000000 41 H 4.127246 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849655 10.700982 8.920948 43 H 3.241993 6.968883 8.559664 10.612467 9.504707 41 42 43 41 H 0.000000 42 H 6.565859 0.000000 43 H 7.118310 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968091035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000156 -0.000110 0.000073 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1924 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2913 1769. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000167 -0.000001009 2 9 0.000000231 0.000001458 -0.000000054 3 9 0.000000349 0.000001324 0.000000985 4 8 0.000000054 0.000000939 -0.000000840 5 1 0.000000146 0.000001266 -0.000000896 6 7 0.000000408 0.000002553 0.000000066 7 7 0.000000253 0.000001941 -0.000000513 8 7 0.000000235 0.000001602 -0.000000052 9 7 -0.000000047 -0.000000733 -0.000000074 10 7 -0.000000487 -0.000003712 0.000000609 11 6 0.000000327 0.000002439 -0.000000352 12 6 0.000000292 0.000001940 0.000000418 13 6 0.000000122 0.000000977 -0.000000050 14 6 0.000000179 0.000000642 -0.000000253 15 6 0.000000118 0.000000808 0.000000294 16 6 0.000000073 0.000001104 -0.000000146 17 6 0.000000275 0.000001271 0.000000204 18 6 0.000000170 0.000001155 0.000000868 19 6 0.000000184 0.000001325 0.000001083 20 6 0.000000229 0.000001065 0.000000839 21 6 -0.000000046 0.000000282 0.000000043 22 6 -0.000000056 -0.000000164 -0.000000225 23 6 -0.000000204 -0.000000842 -0.000001024 24 6 -0.000000182 -0.000001046 -0.000000449 25 6 -0.000000268 -0.000001614 -0.000000161 26 6 -0.000000347 -0.000002015 -0.000000613 27 6 -0.000000403 -0.000002465 -0.000000332 28 6 -0.000000387 -0.000002743 0.000000217 29 6 -0.000000322 -0.000002307 0.000000705 30 6 -0.000000224 -0.000001808 0.000000389 31 6 -0.000000460 -0.000003250 0.000000475 32 1 0.000000374 0.000002824 -0.000000734 33 1 0.000000328 0.000001879 0.000000794 34 1 0.000000116 0.000001013 -0.000000590 35 1 0.000000272 0.000001124 0.000001086 36 1 0.000000061 0.000000063 0.000000457 37 1 -0.000000245 -0.000001034 -0.000001371 38 1 -0.000000348 -0.000001947 -0.000001065 39 1 -0.000000456 -0.000002876 -0.000000683 40 1 -0.000000285 -0.000002413 0.000001095 41 1 -0.000000162 -0.000001447 0.000000696 42 1 0.000000149 0.000000835 0.000000470 43 1 0.000000107 0.000000755 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 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= -3.68D-11 DEPred=-7.71D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 4.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.39815185D-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: 0.90580 0.09420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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0.00000 0.01191 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.369420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646330 5.301163 7.296630 2 9 0 -1.111851 7.921413 3.842690 3 9 0 3.888667 9.620261 3.883435 4 8 0 3.115075 5.624582 4.903698 5 1 0 3.257118 5.387646 3.965587 6 7 0 5.256359 7.457101 0.950230 7 7 0 4.349503 6.053186 2.457966 8 7 0 4.951254 7.088499 3.082104 9 7 0 2.054181 7.542690 8.479313 10 7 0 -0.390738 9.413263 15.446698 11 6 0 4.555723 6.320177 1.180936 12 6 0 5.483448 7.914714 2.169796 13 6 0 4.939471 7.173641 4.534502 14 6 0 3.539699 6.927062 5.063236 15 6 0 2.419466 8.005468 4.927338 16 6 0 1.063557 7.509376 4.595171 17 6 0 0.117146 8.360196 4.154966 18 6 0 0.345674 9.791519 4.256673 19 6 0 1.633317 10.180029 4.202787 20 6 0 2.658832 9.344519 4.365249 21 6 0 3.075374 7.577887 6.296565 22 6 0 2.296022 6.917897 7.364739 23 6 0 1.008636 5.522746 8.872128 24 6 0 1.323599 6.765067 9.351144 25 6 0 0.953261 7.318338 10.667591 26 6 0 0.296737 6.535730 11.627007 27 6 0 -0.052158 7.069654 12.857118 28 6 0 0.257854 8.404608 13.144285 29 6 0 0.916773 9.196110 12.197399 30 6 0 1.259997 8.651463 10.969016 31 6 0 -0.101448 8.963276 14.419635 32 1 0 4.187699 5.672912 0.398142 33 1 0 6.011194 8.818559 2.437658 34 1 0 0.834431 6.458575 4.722418 35 1 0 -0.485731 10.427495 4.555535 36 1 0 3.702612 8.371878 6.689583 37 1 0 0.444455 4.734122 9.347976 38 1 0 0.058160 5.498459 11.419045 39 1 0 -0.559739 6.460548 13.596410 40 1 0 1.154589 10.228800 12.426618 41 1 0 1.769784 9.255029 10.227719 42 1 0 5.325961 8.148612 4.820319 43 1 0 5.584707 6.391732 4.943943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826294 4.926264 4.195812 0.000000 5 H 3.701076 5.052027 4.280261 0.977940 0.000000 6 N 7.612961 7.009708 3.892755 4.855217 4.167972 7 N 5.593331 5.935834 3.868896 2.772926 1.977162 8 N 5.646177 6.167129 2.860252 2.972004 2.558034 9 N 2.567007 5.627208 5.366911 4.194003 5.144414 10 N 9.353214 11.721716 12.331472 11.738811 12.701510 11 C 6.848698 6.462993 4.317293 4.051947 3.210961 12 C 6.916542 6.804160 2.896338 4.281135 3.816737 13 C 4.688316 6.136471 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960918 1.379207 1.911671 15 C 3.677574 3.695095 2.419885 2.480535 2.911979 16 C 3.537472 2.338462 3.597728 2.802921 3.116059 17 C 4.643936 1.341820 3.985707 4.126955 4.327972 18 C 5.576409 2.406877 3.566712 5.044957 5.287281 19 C 5.777142 3.573089 2.345619 4.841382 5.065563 20 C 5.095771 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002547 4.686018 2.898316 3.849624 23 C 1.714043 5.961989 7.069036 4.493984 5.398894 24 C 2.543265 6.132832 6.680386 4.928475 5.885576 25 C 3.989074 7.155952 7.742107 6.384724 7.345215 26 C 4.700821 8.031178 9.076298 7.346843 8.293329 27 C 6.077125 9.116379 10.127324 8.681964 9.635340 28 C 6.764193 9.414310 10.021175 9.154208 10.116626 29 C 6.302412 8.691451 8.839346 8.413466 9.367194 30 C 4.985999 7.546070 7.619313 7.027902 7.980539 31 C 8.197743 10.676055 11.285573 10.585176 11.547823 32 H 7.361107 6.708644 5.274302 4.631727 3.697841 33 H 7.418471 7.315515 2.690375 4.966925 4.657323 34 H 2.936894 2.588790 4.475322 2.435106 2.754831 35 H 6.191814 2.679668 4.498744 6.012902 6.305318 36 H 3.745143 5.611308 3.076937 3.328997 4.065004 37 H 2.444189 6.548976 8.099269 5.260868 6.108050 38 H 4.422161 8.039949 9.404650 7.197942 8.111697 39 H 6.774817 9.877956 11.140646 9.474510 10.415002 40 H 7.130230 9.173037 8.990632 9.035300 9.972283 41 H 4.923371 7.130985 6.698731 6.582944 7.508869 42 H 5.270652 6.515582 2.260380 3.356441 3.554379 43 H 4.715431 6.956764 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680047 14.229095 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595473 13 C 3.609401 2.432177 1.454939 4.901289 12.349213 14 C 4.488282 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692458 3.264303 3.600573 10.978892 16 C 5.555890 4.181576 4.192934 4.008617 11.112848 17 C 6.123514 5.110279 5.112420 4.808368 11.352097 18 C 6.363718 5.765512 5.467842 5.080051 11.220607 19 C 5.578521 5.239552 4.671423 5.041960 11.450339 20 C 4.687414 4.162808 3.462843 4.531855 11.493612 21 C 5.775343 4.322379 3.753823 2.410075 9.955273 22 C 7.085215 5.388964 5.041857 1.300434 8.874885 23 C 9.194637 7.251498 7.177757 2.308169 7.766553 24 C 9.301660 7.561665 7.250197 1.377874 6.863503 25 C 10.628406 8.974018 8.577667 2.459861 5.388405 26 C 11.808486 10.036387 9.746047 3.743067 4.831445 27 C 13.042410 11.337998 10.981138 4.881148 3.508998 28 C 13.212789 11.681960 11.180681 5.072638 2.595990 29 C 12.180105 10.794357 10.188604 4.225121 3.509229 30 C 10.852349 9.419876 8.847124 2.838790 4.832691 31 C 14.573933 13.090497 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153088 3.226285 2.128824 7.333989 14.511152 34 H 5.897449 4.200929 4.476121 4.096017 11.191131 35 H 7.402233 6.849369 6.548335 5.492658 10.938699 36 H 6.015906 4.868406 4.027415 2.570605 9.722503 37 H 10.054411 8.028796 8.069416 3.351693 7.732161 38 H 11.851313 9.951094 9.796691 4.099390 5.634642 39 H 13.955142 12.179143 11.887640 5.847075 3.488646 40 H 12.498572 11.270192 10.563905 4.858566 3.489129 41 H 10.072763 8.790666 8.116367 2.463719 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132598 43 H 4.146392 2.796502 2.086430 5.127198 12.455659 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630262 4.123137 2.682664 1.560882 0.000000 16 C 5.026571 5.057883 3.890901 2.586398 1.481530 17 C 5.719047 5.739037 4.980641 3.820039 2.454194 18 C 6.263776 5.854415 5.294663 4.365485 2.817868 19 C 5.707057 4.907974 4.480966 3.867359 2.423163 20 C 4.783794 3.852637 3.153200 2.665935 1.471835 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610820 6.175821 3.881169 2.616053 2.671886 23 C 8.507182 8.406349 6.082098 4.783936 4.869879 24 C 8.797548 8.378413 6.036680 4.829441 4.723302 25 C 10.196601 9.648356 7.316118 6.184784 5.964261 26 C 11.282988 10.873932 8.500914 7.331646 7.179949 27 C 12.574876 12.065485 9.705314 8.582912 8.358594 28 C 12.881702 12.164959 9.877306 8.846299 8.505886 29 C 11.953049 11.092759 8.887770 7.932503 7.518610 30 C 10.587880 9.788085 7.558139 6.561162 6.185754 31 C 14.280699 13.503670 11.239640 10.244331 9.867933 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138994 5.499961 4.171089 2.766606 2.224232 35 H 7.326270 6.901950 6.326201 5.358627 3.800607 36 H 5.939904 4.879431 2.758617 2.181523 2.210482 37 H 9.280012 9.329195 7.023244 5.722632 5.843322 38 H 11.212589 10.991844 8.604090 7.386361 7.348681 39 H 13.428762 13.007775 10.623935 9.478296 9.295980 40 H 12.381857 11.370858 9.270643 8.414845 7.923529 41 H 9.910554 8.973175 6.840454 5.934974 5.484298 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088580 4.138885 4.660648 4.591146 3.875186 23 C 4.716150 5.576512 6.321737 6.624444 6.135230 24 C 4.820882 5.567785 6.005779 6.185748 5.770231 25 C 6.076425 6.648220 6.898235 7.102495 6.836219 26 C 7.140218 7.693655 8.057566 8.377732 8.136456 27 C 8.348530 8.798956 9.029644 9.349477 9.199800 28 C 8.633536 8.990529 8.995603 9.219240 9.149841 29 C 7.788484 8.125200 7.983469 8.086739 8.024921 30 C 6.478337 6.915362 6.869590 6.946779 6.785780 31 C 9.999558 10.284693 10.206453 10.434264 10.433368 32 H 5.545081 6.156673 6.827324 6.427620 5.617480 33 H 5.554091 6.156220 6.029394 4.912747 3.902636 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538454 6.342152 7.176934 7.585794 7.140504 38 H 7.184696 7.807679 8.355393 8.744861 8.444626 39 H 9.206380 9.654413 9.957199 10.338481 10.192685 40 H 8.290664 8.543313 8.221530 8.237897 8.248052 41 H 5.938994 6.356907 6.161923 6.097052 5.930174 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100862 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325429 9.051930 9.463199 10.891767 33 H 5.004944 6.456868 8.791494 8.601550 9.775742 34 H 2.958484 3.054356 4.257489 4.664582 6.008194 35 H 4.881897 5.286498 6.702437 6.299597 7.006767 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298206 4.843575 2.718599 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468930 3.733064 4.043132 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348500 43 H 3.087604 4.117347 6.093127 6.141648 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615066 12.741049 11.366028 33 H 11.059405 12.181464 12.161584 11.015816 9.766569 34 H 6.925923 8.205657 8.662986 7.960918 6.633993 35 H 8.109488 8.965454 8.855033 7.866474 6.880015 36 H 6.272924 7.337069 7.316461 6.227061 4.935391 37 H 2.908882 4.244457 5.283867 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615421 9.730286 9.748828 8.657915 7.388600 43 H 8.523303 9.739208 9.983618 9.070102 7.753129 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451881 4.168915 0.000000 34 H 10.059096 5.528204 6.130948 0.000000 35 H 9.979583 7.856903 7.020264 4.186049 0.000000 36 H 8.635643 6.863087 4.858800 3.969500 5.130491 37 H 6.626121 9.746422 9.768505 4.951929 7.499816 38 H 4.586281 11.770464 11.275060 6.809495 8.467525 39 H 2.674206 14.048232 13.162641 8.982842 9.873174 40 H 2.674191 13.215147 11.196191 8.583227 8.042641 41 H 4.599868 10.737712 8.880603 6.245269 6.215762 42 H 11.057455 5.194264 2.568159 4.799963 6.248134 43 H 11.346098 4.809641 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626188 2.241152 0.000000 39 H 8.338170 4.694481 2.459337 0.000000 40 H 6.546308 6.338281 4.959182 4.301983 0.000000 41 H 4.127249 4.792603 4.296595 4.958213 2.482307 42 H 2.485812 7.482481 8.849645 10.700972 8.920948 43 H 3.241993 6.968886 8.559649 10.612452 9.504707 41 42 43 41 H 0.000000 42 H 6.565861 0.000000 43 H 7.118314 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964407134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2632 2473. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000173 -0.000001073 2 9 0.000000167 0.000001457 -0.000000084 3 9 0.000000174 0.000001254 0.000001020 4 8 0.000000072 0.000000858 -0.000000784 5 1 0.000000125 0.000001261 -0.000000912 6 7 0.000000354 0.000002528 0.000000203 7 7 0.000000207 0.000001836 -0.000000579 8 7 0.000000229 0.000001629 0.000000021 9 7 -0.000000198 -0.000000678 0.000000005 10 7 -0.000000514 -0.000003691 0.000000646 11 6 0.000000347 0.000002498 -0.000000416 12 6 0.000000377 0.000002029 0.000000261 13 6 0.000000132 0.000000965 0.000000063 14 6 0.000000077 0.000000796 -0.000000183 15 6 0.000000181 0.000000938 0.000000145 16 6 0.000000246 0.000001012 -0.000000058 17 6 0.000000115 0.000001227 0.000000236 18 6 0.000000304 0.000001311 0.000000838 19 6 0.000000390 0.000001149 0.000001118 20 6 0.000000180 0.000001150 0.000000789 21 6 0.000000069 0.000000226 0.000000009 22 6 -0.000000013 -0.000000215 -0.000000335 23 6 -0.000000172 -0.000000786 -0.000000969 24 6 -0.000000194 -0.000001057 -0.000000356 25 6 -0.000000247 -0.000001639 -0.000000210 26 6 -0.000000315 -0.000002007 -0.000000651 27 6 -0.000000445 -0.000002682 -0.000000424 28 6 -0.000000365 -0.000002676 0.000000211 29 6 -0.000000228 -0.000002262 0.000000545 30 6 -0.000000236 -0.000001813 0.000000413 31 6 -0.000000473 -0.000003217 0.000000556 32 1 0.000000358 0.000002826 -0.000000699 33 1 0.000000328 0.000001855 0.000000805 34 1 0.000000099 0.000001012 -0.000000592 35 1 0.000000194 0.000001137 0.000001098 36 1 0.000000022 0.000000037 0.000000447 37 1 -0.000000234 -0.000001020 -0.000001371 38 1 -0.000000384 -0.000001912 -0.000001059 39 1 -0.000000510 -0.000002870 -0.000000666 40 1 -0.000000261 -0.000002409 0.000001126 41 1 -0.000000147 -0.000001467 0.000000742 42 1 0.000000152 0.000000819 0.000000444 43 1 0.000000095 0.000000764 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000039 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= -2.46D-11 DEPred=-1.37D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.09116070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06738 0.93262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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0.00000 3.06664 D55 -2.48407 0.00000 0.00000 -0.00000 0.00000 -2.48407 D56 0.52024 0.00000 0.00000 -0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 -0.00000 0.00000 1.22964 D58 -2.04924 0.00000 0.00000 -0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00000 0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 2.74661 0.00000 -0.00000 0.00000 -0.00000 2.74661 D74 -0.25212 0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00001 -0.00001 0.00000 -0.11292 D76 3.01543 0.00000 0.00001 -0.00001 0.00000 3.01543 D77 1.20662 -0.00000 0.00001 -0.00001 0.00000 1.20662 D78 -1.94821 0.00000 0.00001 -0.00000 0.00000 -1.94821 D79 -2.73020 -0.00000 0.00001 -0.00001 0.00000 -2.73020 D80 0.39815 0.00000 0.00001 -0.00000 0.00000 0.39815 D81 0.00819 0.00000 -0.00000 0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 0.00000 -0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05909 -0.00000 -0.00002 -0.00000 -0.00002 -3.05911 D86 0.08382 -0.00000 -0.00002 -0.00000 -0.00002 0.08380 D87 0.08875 -0.00000 -0.00002 -0.00000 -0.00002 0.08873 D88 -3.05153 -0.00000 -0.00002 -0.00000 -0.00002 -3.05155 D89 -3.13539 0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 0.00000 -0.00000 0.01191 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00539 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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=-1.048559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646339 5.301160 7.296633 2 9 0 -1.111853 7.921405 3.842696 3 9 0 3.888662 9.620262 3.883433 4 8 0 3.115079 5.624582 4.903699 5 1 0 3.257122 5.387646 3.965588 6 7 0 5.256356 7.457103 0.950228 7 7 0 4.349504 6.053187 2.457966 8 7 0 4.951253 7.088502 3.082103 9 7 0 2.054182 7.542690 8.479313 10 7 0 -0.390741 9.413266 15.446695 11 6 0 4.555722 6.320178 1.180935 12 6 0 5.483445 7.914718 2.169793 13 6 0 4.939472 7.173645 4.534500 14 6 0 3.539701 6.927063 5.063236 15 6 0 2.419465 8.005467 4.927339 16 6 0 1.063557 7.509372 4.595174 17 6 0 0.117144 8.360190 4.154970 18 6 0 0.345669 9.791514 4.256677 19 6 0 1.633312 10.180026 4.202789 20 6 0 2.658829 9.344518 4.365249 21 6 0 3.075376 7.577888 6.296565 22 6 0 2.296026 6.917896 7.364740 23 6 0 1.008644 5.522743 8.872130 24 6 0 1.323602 6.765066 9.351145 25 6 0 0.953261 7.318338 10.667590 26 6 0 0.296720 6.535736 11.626999 27 6 0 -0.052176 7.069661 12.857110 28 6 0 0.257852 8.404610 13.144283 29 6 0 0.916789 9.196105 12.197404 30 6 0 1.260014 8.651458 10.969022 31 6 0 -0.101450 8.963279 14.419633 32 1 0 4.187698 5.672912 0.398141 33 1 0 6.011189 8.818563 2.437655 34 1 0 0.834434 6.458570 4.722421 35 1 0 -0.485736 10.427488 4.555540 36 1 0 3.702613 8.371880 6.689583 37 1 0 0.444467 4.734117 9.347980 38 1 0 0.058129 5.498470 11.419031 39 1 0 -0.559771 6.460560 13.596396 40 1 0 1.154617 10.228792 12.426628 41 1 0 1.769813 9.255020 10.227730 42 1 0 5.325960 8.148617 4.820316 43 1 0 5.584710 6.391738 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826293 4.926264 4.195812 0.000000 5 H 3.701076 5.052028 4.280261 0.977940 0.000000 6 N 7.612961 7.009710 3.892754 4.855217 4.167972 7 N 5.593330 5.935835 3.868896 2.772926 1.977161 8 N 5.646177 6.167130 2.860252 2.972004 2.558034 9 N 2.567007 5.627204 5.366912 4.194003 5.144414 10 N 9.353215 11.721708 12.331471 11.738811 12.701510 11 C 6.848698 6.462995 4.317292 4.051947 3.210961 12 C 6.916542 6.804161 2.896338 4.281135 3.816737 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960918 1.379207 1.911670 15 C 3.677575 3.695095 2.419885 2.480535 2.911979 16 C 3.537473 2.338462 3.597728 2.802921 3.116060 17 C 4.643937 1.341820 3.985707 4.126956 4.327973 18 C 5.576410 2.406877 3.566712 5.044957 5.287282 19 C 5.777143 3.573089 2.345619 4.841382 5.065564 20 C 5.095772 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002546 4.686019 2.898316 3.849624 23 C 1.714043 5.961987 7.069036 4.493983 5.398894 24 C 2.543265 6.132827 6.680386 4.928476 5.885576 25 C 3.989074 7.155946 7.742107 6.384725 7.345215 26 C 4.700821 8.031160 9.076297 7.346844 8.293329 27 C 6.077126 9.116361 10.127323 8.681965 9.635341 28 C 6.764193 9.414303 10.021175 9.154208 10.116627 29 C 6.302412 8.691455 8.839347 8.413465 9.367194 30 C 4.985999 7.546075 7.619314 7.027901 7.980539 31 C 8.197744 10.676048 11.285572 10.585176 11.547823 32 H 7.361107 6.708646 5.274301 4.631727 3.697841 33 H 7.418471 7.315516 2.690375 4.966925 4.657323 34 H 2.936896 2.588790 4.475322 2.435106 2.754831 35 H 6.191815 2.679668 4.498744 6.012902 6.305318 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444188 6.548976 8.099270 5.260868 6.108049 38 H 4.422162 8.039921 9.404648 7.197945 8.111699 39 H 6.774817 9.877931 11.140644 9.474512 10.415003 40 H 7.130231 9.173048 8.990634 9.035299 9.972282 41 H 4.923371 7.131002 6.698734 6.582942 7.508867 42 H 5.270651 6.515582 2.260380 3.356441 3.554379 43 H 4.715430 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680046 14.229095 13.668379 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595473 13 C 3.609401 2.432177 1.454939 4.901290 12.349214 14 C 4.488283 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692458 3.264303 3.600572 10.978890 16 C 5.555891 4.181576 4.192934 4.008614 11.112844 17 C 6.123515 5.110279 5.112421 4.808364 11.352091 18 C 6.363719 5.765513 5.467843 5.080047 11.220601 19 C 5.578522 5.239552 4.671423 5.041957 11.450334 20 C 4.687414 4.162808 3.462843 4.531854 11.493609 21 C 5.775343 4.322379 3.753823 2.410076 9.955273 22 C 7.085215 5.388964 5.041857 1.300434 8.874885 23 C 9.194637 7.251498 7.177756 2.308169 7.766554 24 C 9.301660 7.561665 7.250197 1.377874 6.863503 25 C 10.628406 8.974018 8.577668 2.459861 5.388405 26 C 11.808487 10.036388 9.746050 3.743068 4.831445 27 C 13.042411 11.337999 10.981140 4.881148 3.508998 28 C 13.212789 11.681959 11.180681 5.072637 2.595990 29 C 12.180104 10.794356 10.188602 4.225121 3.509229 30 C 10.852349 9.419875 8.847123 2.838789 4.832691 31 C 14.573933 13.090497 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333989 14.511152 34 H 5.897449 4.200930 4.476121 4.096015 11.191127 35 H 7.402235 6.849370 6.548336 5.492653 10.938690 36 H 6.015906 4.868407 4.027415 2.570606 9.722503 37 H 10.054410 8.028795 8.069415 3.351693 7.732163 38 H 11.851315 9.951096 9.796696 4.099391 5.634642 39 H 13.955143 12.179145 11.887644 5.847076 3.488646 40 H 12.498571 11.270191 10.563902 4.858565 3.489129 41 H 10.072762 8.790664 8.116363 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132599 43 H 4.146392 2.796502 2.086430 5.127199 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682664 1.560882 0.000000 16 C 5.026572 5.057884 3.890901 2.586398 1.481530 17 C 5.719048 5.739038 4.980641 3.820039 2.454194 18 C 6.263777 5.854416 5.294663 4.365485 2.817868 19 C 5.707057 4.907975 4.480966 3.867359 2.423163 20 C 4.783794 3.852637 3.153200 2.665936 1.471835 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610820 6.175821 3.881169 2.616053 2.671886 23 C 8.507182 8.406349 6.082098 4.783936 4.869878 24 C 8.797548 8.378413 6.036681 4.829441 4.723301 25 C 10.196601 9.648357 7.316119 6.184784 5.964259 26 C 11.282988 10.873934 8.500918 7.331647 7.179945 27 C 12.574876 12.065487 9.705318 8.582913 8.358590 28 C 12.881701 12.164959 9.877307 8.846299 8.505884 29 C 11.953048 11.092758 8.887768 7.932502 7.518610 30 C 10.587880 9.788084 7.558136 6.561161 6.185756 31 C 14.280698 13.503670 11.239641 10.244331 9.867931 32 H 1.080353 3.137420 4.463948 4.874002 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138994 5.499962 4.171089 2.766606 2.224232 35 H 7.326271 6.901951 6.326201 5.358627 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280012 9.329195 7.023244 5.722632 5.843322 38 H 11.212589 10.991848 8.604098 7.386364 7.348675 39 H 13.428762 13.007778 10.623941 9.478298 9.295975 40 H 12.381857 11.370855 9.270638 8.414843 7.923532 41 H 9.910554 8.973172 6.840448 5.934972 5.484303 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576511 6.321736 6.624443 6.135230 24 C 4.820879 5.567782 6.005776 6.185745 5.770230 25 C 6.076421 6.648215 6.898230 7.102491 6.836217 26 C 7.140208 7.693640 8.057551 8.377722 8.136450 27 C 8.348521 8.798942 9.029630 9.349466 9.199795 28 C 8.633532 8.990524 8.995596 9.219236 9.149839 29 C 7.788486 8.125203 7.983472 8.086741 8.024922 30 C 6.478341 6.915366 6.869595 6.946783 6.785782 31 C 9.999554 10.284687 10.206447 10.434260 10.433365 32 H 5.545081 6.156675 6.827325 6.427621 5.617480 33 H 5.554092 6.156221 6.029395 4.912748 3.902637 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538454 6.342152 7.176934 7.585794 7.140504 38 H 7.184682 7.807657 8.355371 8.744846 8.444618 39 H 9.206368 9.654394 9.957180 10.338467 10.192677 40 H 8.290670 8.543321 8.221539 8.237904 8.248055 41 H 5.939004 6.356921 6.161939 6.097064 5.930180 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463198 10.891767 33 H 5.004944 6.456868 8.791494 8.601551 9.775743 34 H 2.958483 3.054355 4.257488 4.664580 6.008190 35 H 4.881896 5.286496 6.702436 6.299593 7.006760 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733063 4.043133 2.677196 2.147317 42 H 2.751394 4.143581 6.477008 6.201733 7.348501 43 H 3.087604 4.117348 6.093127 6.141650 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615065 12.741049 11.366028 33 H 11.059408 12.181466 12.161585 11.015814 9.766567 34 H 6.925914 8.205649 8.662983 7.960920 6.633996 35 H 8.109470 8.965436 8.855025 7.866477 6.880021 36 H 6.272927 7.337071 7.316461 6.227059 4.935388 37 H 2.908882 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615426 9.730291 9.748829 8.657912 7.388596 43 H 8.523311 9.739215 9.983620 9.070099 7.753124 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451881 4.168915 0.000000 34 H 10.059093 5.528204 6.130948 0.000000 35 H 9.979575 7.856904 7.020265 4.186049 0.000000 36 H 8.635643 6.863087 4.858801 3.969500 5.130491 37 H 6.626123 9.746421 9.768505 4.951929 7.499815 38 H 4.586281 11.770463 11.275065 6.809481 8.467498 39 H 2.674206 14.048231 13.162645 8.982830 9.873149 40 H 2.674191 13.215147 11.196188 8.583233 8.042653 41 H 4.599868 10.737713 8.880599 6.245277 6.215781 42 H 11.057456 5.194264 2.568160 4.799963 6.248134 43 H 11.346099 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626193 2.241149 0.000000 39 H 8.338174 4.694480 2.459336 0.000000 40 H 6.546304 6.338284 4.959182 4.301983 0.000000 41 H 4.127244 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482481 8.849654 10.700979 8.920942 43 H 3.241992 6.968885 8.559663 10.612463 9.504699 41 42 43 41 H 0.000000 42 H 6.565854 0.000000 43 H 7.118304 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965119133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000016 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000089 -0.000000144 -0.000001080 2 9 0.000000194 0.000001454 -0.000000087 3 9 0.000000226 0.000001270 0.000001022 4 8 0.000000066 0.000000847 -0.000000791 5 1 0.000000125 0.000001262 -0.000000908 6 7 0.000000379 0.000002540 0.000000175 7 7 0.000000234 0.000001876 -0.000000548 8 7 0.000000217 0.000001628 -0.000000025 9 7 -0.000000119 -0.000000690 -0.000000011 10 7 -0.000000506 -0.000003689 0.000000675 11 6 0.000000330 0.000002455 -0.000000413 12 6 0.000000351 0.000002025 0.000000344 13 6 0.000000149 0.000000970 0.000000016 14 6 0.000000094 0.000000788 -0.000000182 15 6 0.000000148 0.000000896 0.000000167 16 6 0.000000187 0.000001036 -0.000000076 17 6 0.000000164 0.000001293 0.000000226 18 6 0.000000259 0.000001229 0.000000844 19 6 0.000000317 0.000001202 0.000001113 20 6 0.000000199 0.000001126 0.000000812 21 6 0.000000070 0.000000226 0.000000039 22 6 -0.000000042 -0.000000211 -0.000000313 23 6 -0.000000207 -0.000000813 -0.000000994 24 6 -0.000000164 -0.000001066 -0.000000392 25 6 -0.000000253 -0.000001638 -0.000000212 26 6 -0.000000309 -0.000002047 -0.000000564 27 6 -0.000000360 -0.000002559 -0.000000358 28 6 -0.000000385 -0.000002664 0.000000278 29 6 -0.000000345 -0.000002316 0.000000627 30 6 -0.000000275 -0.000001729 0.000000414 31 6 -0.000000427 -0.000003294 0.000000355 32 1 0.000000365 0.000002817 -0.000000709 33 1 0.000000327 0.000001857 0.000000796 34 1 0.000000107 0.000001013 -0.000000586 35 1 0.000000226 0.000001128 0.000001076 36 1 0.000000027 0.000000045 0.000000442 37 1 -0.000000248 -0.000001019 -0.000001371 38 1 -0.000000333 -0.000001941 -0.000001053 39 1 -0.000000443 -0.000002889 -0.000000670 40 1 -0.000000304 -0.000002408 0.000001085 41 1 -0.000000194 -0.000001451 0.000000702 42 1 0.000000150 0.000000818 0.000000449 43 1 0.000000091 0.000000766 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000043 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 4.14D-11 DEPred=-1.05D-11 R=-3.95D+00 Trust test=-3.95D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.52994055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41502 0.58498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 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D55 -2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52024 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 -0.00000 -0.00000 0.00000 0.00000 1.22964 D58 -2.04924 -0.00000 -0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 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0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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=-1.087041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646351 5.301156 7.296636 2 9 0 -1.111853 7.921418 3.842714 3 9 0 3.888667 9.620258 3.883430 4 8 0 3.115078 5.624580 4.903698 5 1 0 3.257116 5.387646 3.965586 6 7 0 5.256350 7.457102 0.950223 7 7 0 4.349493 6.053189 2.457961 8 7 0 4.951251 7.088498 3.082098 9 7 0 2.054186 7.542689 8.479313 10 7 0 -0.390762 9.413270 15.446685 11 6 0 4.555709 6.320181 1.180931 12 6 0 5.483446 7.914712 2.169789 13 6 0 4.939474 7.173639 4.534496 14 6 0 3.539704 6.927060 5.063235 15 6 0 2.419471 8.005467 4.927342 16 6 0 1.063559 7.509377 4.595182 17 6 0 0.117147 8.360199 4.154984 18 6 0 0.345677 9.791522 4.256692 19 6 0 1.633321 10.180030 4.202798 20 6 0 2.658836 9.344518 4.365253 21 6 0 3.075384 7.577885 6.296567 22 6 0 2.296033 6.917894 7.364741 23 6 0 1.008653 5.522739 8.872132 24 6 0 1.323607 6.765064 9.351145 25 6 0 0.953262 7.318337 10.667588 26 6 0 0.296734 6.535731 11.627003 27 6 0 -0.052168 7.069656 12.857112 28 6 0 0.257842 8.404612 13.144277 29 6 0 0.916767 9.196111 12.197393 30 6 0 1.259997 8.651463 10.969014 31 6 0 -0.101466 8.963282 14.419625 32 1 0 4.187679 5.672919 0.398136 33 1 0 6.011197 8.818553 2.437651 34 1 0 0.834433 6.458576 4.722429 35 1 0 -0.485725 10.427498 4.555559 36 1 0 3.702623 8.371874 6.689583 37 1 0 0.444477 4.734113 9.347982 38 1 0 0.058157 5.498460 11.419041 39 1 0 -0.559753 6.460552 13.596401 40 1 0 1.154581 10.228802 12.426612 41 1 0 1.769787 9.255028 10.227718 42 1 0 5.325965 8.148609 4.820312 43 1 0 5.584710 6.391729 4.943934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944124 5.281375 0.000000 4 O 2.826290 4.926266 4.195811 0.000000 5 H 3.701073 5.052028 4.280259 0.977940 0.000000 6 N 7.612960 7.009715 3.892750 4.855218 4.167972 7 N 5.593327 5.935833 3.868890 2.772925 1.977161 8 N 5.646175 6.167132 2.860249 2.972004 2.558035 9 N 2.567007 5.627191 5.366913 4.194003 5.144413 10 N 9.353214 11.721678 12.331474 11.738811 12.701508 11 C 6.848696 6.462996 4.317286 4.051947 3.210961 12 C 6.916541 6.804167 2.896337 4.281136 3.816739 13 C 4.688312 6.136472 2.741173 2.421634 2.518682 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677577 3.695095 2.419885 2.480535 2.911977 16 C 3.537477 2.338462 3.597728 2.802922 3.116059 17 C 4.643941 1.341820 3.985707 4.126957 4.327973 18 C 5.576415 2.406877 3.566712 5.044958 5.287281 19 C 5.777146 3.573089 2.345619 4.841382 5.065562 20 C 5.095774 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743722 5.002542 4.686021 2.898315 3.849623 23 C 1.714043 5.961983 7.069038 4.493981 5.398892 24 C 2.543265 6.132816 6.680388 4.928474 5.885574 25 C 3.989074 7.155929 7.742109 6.384724 7.345213 26 C 4.700821 8.031151 9.076300 7.346842 8.293327 27 C 6.077125 9.116347 10.127325 8.681963 9.635339 28 C 6.764193 9.414277 10.021177 9.154208 10.116625 29 C 6.302412 8.691421 8.839349 8.413465 9.367193 30 C 4.985999 7.546044 7.619316 7.027902 7.980538 31 C 8.197743 10.676019 11.285574 10.585176 11.547821 32 H 7.361104 6.708644 5.274293 4.631727 3.697840 33 H 7.418471 7.315525 2.690379 4.966926 4.657325 34 H 2.936899 2.588791 4.475321 2.435107 2.754831 35 H 6.191820 2.679668 4.498744 6.012903 6.305318 36 H 3.745141 5.611306 3.076942 3.328997 4.065004 37 H 2.444189 6.548973 8.099271 5.260866 6.108047 38 H 4.422161 8.039924 9.404651 7.197942 8.111696 39 H 6.774817 9.877922 11.140647 9.474510 10.415000 40 H 7.130231 9.173006 8.990635 9.035300 9.972282 41 H 4.923371 7.130963 6.698734 6.582944 7.508867 42 H 5.270648 6.515583 2.260382 3.356441 3.554379 43 H 4.715425 6.956766 3.797977 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142410 0.000000 10 N 15.680047 14.229094 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190850 14.595478 13 C 3.609401 2.432177 1.454939 4.901292 12.349220 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692454 3.264302 3.600569 10.978884 16 C 5.555893 4.181573 4.192935 4.008606 11.112830 17 C 6.123519 5.110277 5.112423 4.808353 11.352068 18 C 6.363722 5.765510 5.467844 5.080037 11.220578 19 C 5.578523 5.239548 4.671423 5.041951 11.450320 20 C 4.687414 4.162803 3.462842 4.531852 11.493603 21 C 5.775343 4.322377 3.753822 2.410076 9.955274 22 C 7.085214 5.388961 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308169 7.766553 24 C 9.301660 7.561662 7.250197 1.377874 6.863503 25 C 10.628406 8.974016 8.577669 2.459861 5.388405 26 C 11.808486 10.036385 9.746049 3.743067 4.831445 27 C 13.042410 11.337996 10.981140 4.881148 3.508998 28 C 13.212790 11.681958 11.180683 5.072638 2.595990 29 C 12.180106 10.794355 10.188606 4.225121 3.509229 30 C 10.852350 9.419874 8.847126 2.838789 4.832691 31 C 14.573934 13.090495 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168215 33 H 2.153088 3.226285 2.128824 7.333993 14.511160 34 H 5.897452 4.200928 4.476123 4.096007 11.191112 35 H 7.402238 6.849367 6.548336 5.492642 10.938661 36 H 6.015907 4.868405 4.027415 2.570608 9.722507 37 H 10.054409 8.028792 8.069414 3.351693 7.732161 38 H 11.851313 9.951092 9.796693 4.099391 5.634642 39 H 13.955142 12.179142 11.887643 5.847076 3.488646 40 H 12.498573 11.270191 10.563908 4.858566 3.489129 41 H 10.072763 8.790664 8.116369 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132607 43 H 4.146392 2.796504 2.086430 5.127203 12.455672 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622930 1.516484 0.000000 15 C 4.630259 4.123139 2.682663 1.560882 0.000000 16 C 5.026570 5.057887 3.890902 2.586399 1.481530 17 C 5.719047 5.739044 4.980642 3.820040 2.454194 18 C 6.263775 5.854421 5.294663 4.365485 2.817868 19 C 5.707054 4.907978 4.480966 3.867358 2.423162 20 C 4.783791 3.852639 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507179 8.406349 6.082097 4.783935 4.869878 24 C 8.797546 8.378414 6.036682 4.829441 4.723299 25 C 10.196598 9.648359 7.316122 6.184784 5.964256 26 C 11.282985 10.873935 8.500918 7.331647 7.179944 27 C 12.574874 12.065488 9.705320 8.582913 8.358588 28 C 12.881699 12.164963 9.877312 8.846300 8.505879 29 C 11.953047 11.092763 8.887776 7.932503 7.518604 30 C 10.587878 9.788088 7.558143 6.561162 6.185749 31 C 14.280696 13.503674 11.239647 10.244333 9.867926 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071820 4.445241 34 H 5.138994 5.499966 4.171090 2.766607 2.224232 35 H 7.326270 6.901955 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280009 9.329195 7.023242 5.722631 5.843323 38 H 11.212587 10.991846 8.604094 7.386361 7.348676 39 H 13.428759 13.007779 10.623941 9.478297 9.295974 40 H 12.381855 11.370862 9.270649 8.414846 7.923523 41 H 9.910552 8.973178 6.840458 5.934975 5.484293 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901815 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138881 4.660644 4.591144 3.875186 23 C 4.716147 5.576508 6.321734 6.624442 6.135231 24 C 4.820873 5.567772 6.005768 6.185741 5.770229 25 C 6.076412 6.648201 6.898217 7.102484 6.836214 26 C 7.140204 7.693633 8.057546 8.377720 8.136450 27 C 8.348514 8.798931 9.029621 9.349462 9.199794 28 C 8.633519 8.990504 8.995577 9.219224 9.149834 29 C 7.788468 8.125176 7.983445 8.086723 8.024914 30 C 6.478324 6.915341 6.869569 6.946766 6.785774 31 C 9.999540 10.284665 10.206425 10.434246 10.433360 32 H 5.545078 6.156672 6.827321 6.427616 5.617474 33 H 5.554098 6.156229 6.029403 4.912755 3.902642 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727277 37 H 5.538453 6.342150 7.176934 7.585794 7.140505 38 H 7.184683 7.807660 8.355375 8.744849 8.444621 39 H 9.206364 9.654388 9.957175 10.338465 10.192678 40 H 8.290648 8.543288 8.221504 8.237881 8.248045 41 H 5.938983 6.356889 6.161904 6.097041 5.930169 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297426 7.325426 9.051926 9.463195 10.891763 33 H 5.004947 6.456870 8.791495 8.601554 9.775747 34 H 2.958483 3.054351 4.257485 4.664573 6.008180 35 H 4.881895 5.286493 6.702434 6.299583 7.006744 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213061 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870099 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468931 3.733064 4.043132 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348505 43 H 3.087604 4.117348 6.093126 6.141652 7.420858 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915173 13.234547 13.615060 12.741044 11.366024 33 H 11.059411 12.181470 12.161591 11.015823 9.766574 34 H 6.925909 8.205641 8.662969 7.960903 6.633979 35 H 8.109464 8.965425 8.855000 7.866442 6.879989 36 H 6.272927 7.337072 7.316465 6.227064 4.935394 37 H 2.908881 4.244456 5.283867 5.315226 4.317226 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615427 9.730293 9.748836 8.657922 7.388605 43 H 8.523312 9.739218 9.983629 9.070112 7.753136 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451888 4.168915 0.000000 34 H 10.059079 5.528202 6.130954 0.000000 35 H 9.979547 7.856901 7.020273 4.186049 0.000000 36 H 8.635647 6.863086 4.858803 3.969499 5.130488 37 H 6.626121 9.746417 9.768506 4.951927 7.499815 38 H 4.586281 11.770459 11.275064 6.809481 8.467503 39 H 2.674206 14.048227 13.162647 8.982825 9.873143 40 H 2.674191 13.215142 11.196199 8.583212 8.042608 41 H 4.599868 10.737708 8.880609 6.245257 6.215738 42 H 11.057464 5.194264 2.568160 4.799964 6.248133 43 H 11.346109 4.809643 3.514658 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626191 2.241150 0.000000 39 H 8.338174 4.694480 2.459337 0.000000 40 H 6.546311 6.338282 4.959182 4.301983 0.000000 41 H 4.127252 4.792604 4.296595 4.958214 2.482307 42 H 2.485812 7.482480 8.849650 10.700980 8.920955 43 H 3.241993 6.968883 8.559657 10.612463 9.504717 41 42 43 41 H 0.000000 42 H 6.565866 0.000000 43 H 7.118320 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277755 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3969076345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2119 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2260 208. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000139 -0.000000155 -0.000001015 2 9 0.000000200 0.000001434 -0.000000070 3 9 0.000000301 0.000001316 0.000001037 4 8 0.000000059 0.000000939 -0.000000810 5 1 0.000000150 0.000001254 -0.000000919 6 7 0.000000392 0.000002550 0.000000115 7 7 0.000000294 0.000001904 -0.000000540 8 7 0.000000244 0.000001640 -0.000000071 9 7 -0.000000041 -0.000000747 -0.000000042 10 7 -0.000000460 -0.000003723 0.000000604 11 6 0.000000344 0.000002422 -0.000000383 12 6 0.000000269 0.000001978 0.000000402 13 6 0.000000104 0.000000966 -0.000000024 14 6 0.000000141 0.000000670 -0.000000209 15 6 0.000000099 0.000000885 0.000000256 16 6 0.000000106 0.000001075 -0.000000119 17 6 0.000000302 0.000001342 0.000000189 18 6 0.000000211 0.000001134 0.000000879 19 6 0.000000211 0.000001274 0.000001091 20 6 0.000000213 0.000001069 0.000000793 21 6 -0.000000004 0.000000258 0.000000057 22 6 -0.000000064 -0.000000165 -0.000000254 23 6 -0.000000194 -0.000000834 -0.000000997 24 6 -0.000000203 -0.000001031 -0.000000435 25 6 -0.000000266 -0.000001606 -0.000000190 26 6 -0.000000358 -0.000002002 -0.000000619 27 6 -0.000000429 -0.000002572 -0.000000385 28 6 -0.000000356 -0.000002758 0.000000162 29 6 -0.000000248 -0.000002285 0.000000630 30 6 -0.000000217 -0.000001825 0.000000399 31 6 -0.000000512 -0.000003184 0.000000607 32 1 0.000000388 0.000002813 -0.000000731 33 1 0.000000310 0.000001876 0.000000790 34 1 0.000000110 0.000001004 -0.000000586 35 1 0.000000258 0.000001130 0.000001063 36 1 0.000000051 0.000000053 0.000000450 37 1 -0.000000252 -0.000001039 -0.000001374 38 1 -0.000000390 -0.000001926 -0.000001072 39 1 -0.000000496 -0.000002865 -0.000000681 40 1 -0.000000248 -0.000002414 0.000001124 41 1 -0.000000139 -0.000001455 0.000000717 42 1 0.000000153 0.000000838 0.000000460 43 1 0.000000102 0.000000760 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000056 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.55D-11 DEPred=-1.09D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.72808409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53477 0.46523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00001 -0.00001 3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 -0.00000 -0.00001 -0.00001 1.22963 D58 -2.04923 -0.00000 -0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 -0.00000 -0.00000 -0.00002 -0.00002 -0.11294 D76 3.01544 -0.00000 -0.00000 -0.00002 -0.00002 3.01541 D77 1.20663 -0.00000 -0.00000 -0.00002 -0.00002 1.20661 D78 -1.94820 -0.00000 -0.00000 -0.00002 -0.00002 -1.94822 D79 -2.73019 -0.00000 -0.00000 -0.00002 -0.00002 -2.73021 D80 0.39816 -0.00000 -0.00000 -0.00002 -0.00002 0.39814 D81 0.00819 0.00000 -0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 -0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 0.00000 -0.00000 0.00000 0.00000 0.00325 D85 -3.05910 -0.00000 -0.00001 0.00000 -0.00000 -3.05910 D86 0.08381 -0.00000 -0.00001 0.00000 -0.00000 0.08380 D87 0.08874 -0.00000 -0.00001 0.00000 -0.00001 0.08874 D88 -3.05153 -0.00000 -0.00001 -0.00000 -0.00001 -3.05154 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.513634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646311 5.301173 7.296625 2 9 0 -1.111850 7.921396 3.842657 3 9 0 3.888662 9.620266 3.883439 4 8 0 3.115074 5.624586 4.903702 5 1 0 3.257127 5.387646 3.965594 6 7 0 5.256365 7.457100 0.950238 7 7 0 4.349521 6.053180 2.457976 8 7 0 4.951257 7.088503 3.082113 9 7 0 2.054173 7.542694 8.479314 10 7 0 -0.390704 9.413250 15.446717 11 6 0 4.555742 6.320169 1.180946 12 6 0 5.483445 7.914721 2.169803 13 6 0 4.939468 7.173649 4.534510 14 6 0 3.539694 6.927067 5.063238 15 6 0 2.419457 8.005470 4.927333 16 6 0 1.063553 7.509372 4.595158 17 6 0 0.117143 8.360186 4.154941 18 6 0 0.345664 9.791510 4.256642 19 6 0 1.633307 10.180026 4.202766 20 6 0 2.658823 9.344520 4.365241 21 6 0 3.075361 7.577895 6.296563 22 6 0 2.296010 6.917904 7.364737 23 6 0 1.008620 5.522754 8.872124 24 6 0 1.323590 6.765072 9.351144 25 6 0 0.953259 7.318339 10.667594 26 6 0 0.296723 6.535735 11.627004 27 6 0 -0.052164 7.069655 12.857120 28 6 0 0.257870 8.404603 13.144296 29 6 0 0.916801 9.196101 12.197415 30 6 0 1.260017 8.651457 10.969029 31 6 0 -0.101422 8.963267 14.419651 32 1 0 4.187729 5.672896 0.398152 33 1 0 6.011179 8.818573 2.437664 34 1 0 0.834430 6.458570 4.722408 35 1 0 -0.485746 10.427484 4.555492 36 1 0 3.702596 8.371888 6.689582 37 1 0 0.444439 4.734130 9.347972 38 1 0 0.058128 5.498470 11.419034 39 1 0 -0.559755 6.460553 13.596407 40 1 0 1.154634 10.228785 12.426642 41 1 0 1.769813 9.255021 10.227736 42 1 0 5.325953 8.148622 4.820326 43 1 0 5.584704 6.391744 4.943956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138377 0.000000 3 F 5.944118 5.281377 0.000000 4 O 2.826295 4.926261 4.195811 0.000000 5 H 3.701078 5.052027 4.280264 0.977940 0.000000 6 N 7.612959 7.009695 3.892759 4.855215 4.167969 7 N 5.593333 5.935836 3.868907 2.772927 1.977162 8 N 5.646178 6.167124 2.860255 2.972004 2.558032 9 N 2.567007 5.627229 5.366909 4.194002 5.144415 10 N 9.353215 11.721771 12.331473 11.738809 12.701511 11 C 6.848698 6.462990 4.317303 4.051946 3.210960 12 C 6.916540 6.804146 2.896337 4.281133 3.816735 13 C 4.688318 6.136468 2.741172 2.421634 2.518679 14 C 3.349097 4.910741 2.960916 1.379206 1.911671 15 C 3.677571 3.695095 2.419884 2.480535 2.911982 16 C 3.537467 2.338462 3.597729 2.802919 3.116062 17 C 4.643931 1.341820 3.985708 4.126953 4.327973 18 C 5.576406 2.406877 3.566712 5.044956 5.287282 19 C 5.777139 3.573090 2.345619 4.841382 5.065565 20 C 5.095767 4.064032 1.349323 3.786293 4.021758 21 C 2.868060 4.865429 3.264339 2.399387 3.203693 22 C 1.743722 5.002555 4.686015 2.898316 3.849625 23 C 1.714043 5.961998 7.069032 4.493984 5.398896 24 C 2.543265 6.132853 6.680383 4.928475 5.885577 25 C 3.989074 7.155985 7.742106 6.384724 7.345216 26 C 4.700821 8.031201 9.076296 7.346842 8.293329 27 C 6.077125 9.116411 10.127322 8.681963 9.635341 28 C 6.764193 9.414357 10.021175 9.154207 10.116628 29 C 6.302412 8.691507 8.839348 8.413464 9.367195 30 C 4.985999 7.546120 7.619314 7.027901 7.980541 31 C 8.197744 10.676107 11.285573 10.585175 11.547824 32 H 7.361108 6.708644 5.274314 4.631727 3.697840 33 H 7.418468 7.315495 2.690364 4.966922 4.657320 34 H 2.936888 2.588790 4.475323 2.435105 2.754834 35 H 6.191812 2.679667 4.498744 6.012902 6.305319 36 H 3.745144 5.611311 3.076931 3.328997 4.065004 37 H 2.444188 6.548985 8.099266 5.260869 6.108051 38 H 4.422161 8.039957 9.404646 7.197943 8.111698 39 H 6.774817 9.877981 11.140643 9.474510 10.415003 40 H 7.130231 9.173102 8.990635 9.035298 9.972284 41 H 4.923371 7.131043 6.698733 6.582942 7.508870 42 H 5.270654 6.515580 2.260376 3.356441 3.554377 43 H 4.715436 6.956762 3.797975 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613908 6.142407 0.000000 10 N 15.680046 14.229097 13.668374 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412550 12 C 1.322241 2.198673 1.340958 7.190844 14.595467 13 C 3.609401 2.432176 1.454939 4.901285 12.349203 14 C 4.488281 2.864766 2.437915 3.775625 11.377424 15 C 4.915897 3.692466 3.264303 3.600578 10.978903 16 C 5.555884 4.181582 4.192932 4.008629 11.112874 17 C 6.123503 5.110283 5.112416 4.808386 11.352140 18 C 6.363707 5.765517 5.467839 5.080072 11.220655 19 C 5.578514 5.239558 4.671421 5.041975 11.450372 20 C 4.687412 4.162816 3.462844 4.531861 11.493627 21 C 5.775341 4.322382 3.753822 2.410075 9.955273 22 C 7.085213 5.388966 5.041857 1.300434 8.874885 23 C 9.194635 7.251500 7.177756 2.308168 7.766554 24 C 9.301658 7.561667 7.250195 1.377874 6.863503 25 C 10.628404 8.974020 8.577665 2.459861 5.388406 26 C 11.808484 10.036389 9.746046 3.743067 4.831445 27 C 13.042409 11.337999 10.981136 4.881148 3.508998 28 C 13.212788 11.681961 11.180677 5.072637 2.595990 29 C 12.180104 10.794359 10.188599 4.225121 3.509229 30 C 10.852349 9.419878 8.847120 2.838789 4.832691 31 C 14.573932 13.090499 12.553250 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168228 33 H 2.153088 3.226285 2.128824 7.333982 14.511141 34 H 5.897444 4.200935 4.476120 4.096027 11.191153 35 H 7.402221 6.849373 6.548332 5.492684 10.938761 36 H 6.015904 4.868409 4.027414 2.570603 9.722498 37 H 10.054409 8.028798 8.069416 3.351693 7.732163 38 H 11.851312 9.951096 9.796692 4.099391 5.634642 39 H 13.955141 12.179145 11.887639 5.847076 3.488646 40 H 12.498572 11.270194 10.563899 4.858565 3.489129 41 H 10.072762 8.790668 8.116362 2.463718 5.650720 42 H 3.932000 3.305297 2.070177 4.945694 12.132587 43 H 4.146393 2.796497 2.086429 5.127192 12.455642 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630266 4.123132 2.682665 1.560883 0.000000 16 C 5.026573 5.057875 3.890900 2.586398 1.481530 17 C 5.719045 5.739025 4.980639 3.820039 2.454193 18 C 6.263775 5.854402 5.294662 4.365485 2.817868 19 C 5.707059 4.907964 4.480966 3.867360 2.423164 20 C 4.783799 3.852630 3.153200 2.665936 1.471834 21 C 5.472014 4.789830 2.596756 1.469787 1.577284 22 C 6.610821 6.175818 3.881168 2.616053 2.671887 23 C 8.507183 8.406347 6.082098 4.783936 4.869879 24 C 8.797550 8.378409 6.036677 4.829441 4.723306 25 C 10.196603 9.648352 7.316113 6.184783 5.964267 26 C 11.282989 10.873929 8.500911 7.331646 7.179953 27 C 12.574878 12.065481 9.705310 8.582911 8.358600 28 C 12.881704 12.164954 9.877298 8.846298 8.505895 29 C 11.953053 11.092753 8.887760 7.932501 7.518622 30 C 10.587884 9.788080 7.558129 6.561160 6.185766 31 C 14.280702 13.503664 11.239631 10.244330 9.867944 32 H 1.080353 3.137420 4.463947 4.874004 5.392695 33 H 3.152722 1.080370 2.872473 4.071814 4.445227 34 H 5.138995 5.499955 4.171089 2.766606 2.224232 35 H 7.326268 6.901937 6.326202 5.358628 3.800608 36 H 5.939905 4.879429 2.758616 2.181522 2.210481 37 H 9.280013 9.329193 7.023244 5.722632 5.843322 38 H 11.212589 10.991842 8.604090 7.386361 7.348681 39 H 13.428763 13.007772 10.623932 9.478296 9.295984 40 H 12.381862 11.370851 9.270630 8.414843 7.923544 41 H 9.910558 8.973168 6.840442 5.934972 5.484313 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901811 3.166329 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758801 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734914 4.063572 3.637939 2.650372 22 C 3.088584 4.138893 4.660656 4.591152 3.875187 23 C 4.716154 5.576520 6.321745 6.624449 6.135231 24 C 4.820892 5.567803 6.005798 6.185761 5.770236 25 C 6.076441 6.648247 6.898264 7.102515 6.836227 26 C 7.140228 7.693673 8.057586 8.377746 8.136460 27 C 8.348544 8.798980 9.029672 9.349495 9.199808 28 C 8.633558 8.990566 8.995644 9.219269 9.149854 29 C 7.788511 8.125245 7.983520 8.086774 8.024937 30 C 6.478363 6.915403 6.869636 6.946811 6.785795 31 C 9.999582 10.284734 10.206498 10.434296 10.433382 32 H 5.545086 6.156676 6.827326 6.427626 5.617488 33 H 5.554078 6.156202 6.029374 4.912729 3.902622 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390901 4.382181 3.706153 2.727275 37 H 5.538457 6.342159 7.176941 7.585798 7.140504 38 H 7.184698 7.807685 8.355401 8.744866 8.444626 39 H 9.206391 9.654433 9.957221 10.338496 10.192690 40 H 8.290697 8.543366 8.221590 8.237940 8.248072 41 H 5.939026 6.356956 6.161979 6.097092 5.930194 42 H 4.315947 5.255398 5.274477 4.259533 2.958185 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517896 4.955751 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297431 7.325432 9.051932 9.463202 10.891772 33 H 5.004938 6.456862 8.791489 8.601544 9.775735 34 H 2.958484 3.054359 4.257492 4.664592 6.008207 35 H 4.881903 5.286509 6.702449 6.299622 7.006804 36 H 1.085501 2.132695 4.487601 3.914772 4.949080 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043132 2.677196 2.147317 42 H 2.751394 4.143580 6.477007 6.201729 7.348494 43 H 3.087605 4.117346 6.093127 6.141643 7.420842 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915181 13.234557 13.615072 12.741057 11.366035 33 H 11.059400 12.181457 12.161575 11.015805 9.766558 34 H 6.925932 8.205669 8.663005 7.960942 6.634015 35 H 8.109515 8.965491 8.855087 7.866539 6.880074 36 H 6.272923 7.337067 7.316457 6.227055 4.935385 37 H 2.908882 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615418 9.730281 9.748819 8.657903 7.388589 43 H 8.523298 9.739200 9.983604 9.070083 7.753112 31 32 33 34 35 31 C 0.000000 32 H 15.027500 0.000000 33 H 13.451871 4.168915 0.000000 34 H 10.059117 5.528208 6.130937 0.000000 35 H 9.979642 7.856904 7.020244 4.186049 0.000000 36 H 8.635638 6.863089 4.858795 3.969500 5.130499 37 H 6.626122 9.746423 9.768501 4.951932 7.499826 38 H 4.586281 11.770465 11.275056 6.809496 8.467537 39 H 2.674206 14.048236 13.162635 8.982851 9.873204 40 H 2.674191 13.215156 11.196179 8.583256 8.042719 41 H 4.599868 10.737721 8.880591 6.245296 6.215832 42 H 11.057445 5.194265 2.568160 4.799963 6.248136 43 H 11.346081 4.809637 3.514666 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626190 2.241149 0.000000 39 H 8.338169 4.694480 2.459336 0.000000 40 H 6.546300 6.338283 4.959182 4.301983 0.000000 41 H 4.127240 4.792605 4.296595 4.958213 2.482307 42 H 2.485811 7.482481 8.849646 10.700969 8.920933 43 H 3.241993 6.968885 8.559651 10.612447 9.504684 41 42 43 41 H 0.000000 42 H 6.565847 0.000000 43 H 7.118293 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277741 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3958573975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000022 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 863. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 -0.000000160 -0.000001062 2 9 0.000000271 0.000001489 -0.000000057 3 9 0.000000245 0.000001262 0.000000990 4 8 0.000000087 0.000000751 -0.000000793 5 1 0.000000103 0.000001290 -0.000000880 6 7 0.000000372 0.000002521 0.000000186 7 7 0.000000230 0.000001915 -0.000000543 8 7 0.000000197 0.000001587 -0.000000005 9 7 -0.000000134 -0.000000640 -0.000000017 10 7 -0.000000533 -0.000003684 0.000000663 11 6 0.000000347 0.000002490 -0.000000457 12 6 0.000000357 0.000002020 0.000000316 13 6 0.000000210 0.000000951 0.000000016 14 6 0.000000008 0.000000897 -0.000000176 15 6 0.000000215 0.000000865 0.000000103 16 6 0.000000169 0.000001052 -0.000000103 17 6 0.000000075 0.000001258 0.000000208 18 6 0.000000282 0.000001289 0.000000845 19 6 0.000000257 0.000001137 0.000001138 20 6 0.000000204 0.000001151 0.000000830 21 6 0.000000113 0.000000221 0.000000085 22 6 -0.000000057 -0.000000215 -0.000000313 23 6 -0.000000183 -0.000000878 -0.000000976 24 6 -0.000000185 -0.000001064 -0.000000437 25 6 -0.000000247 -0.000001647 -0.000000215 26 6 -0.000000362 -0.000002056 -0.000000545 27 6 -0.000000416 -0.000002631 -0.000000406 28 6 -0.000000394 -0.000002656 0.000000282 29 6 -0.000000284 -0.000002298 0.000000586 30 6 -0.000000213 -0.000001704 0.000000438 31 6 -0.000000410 -0.000003281 0.000000397 32 1 0.000000344 0.000002820 -0.000000701 33 1 0.000000341 0.000001850 0.000000802 34 1 0.000000107 0.000001000 -0.000000583 35 1 0.000000230 0.000001107 0.000001091 36 1 0.000000028 0.000000042 0.000000441 37 1 -0.000000241 -0.000001008 -0.000001378 38 1 -0.000000354 -0.000001918 -0.000001054 39 1 -0.000000469 -0.000002874 -0.000000675 40 1 -0.000000289 -0.000002404 0.000001099 41 1 -0.000000179 -0.000001461 0.000000720 42 1 0.000000164 0.000000829 0.000000447 43 1 0.000000063 0.000000786 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000028 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.23D-11 DEPred=-2.51D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.69185355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90379 0.09621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 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0.00001 3.06664 D55 -2.48408 0.00000 0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22963 0.00000 0.00000 0.00001 0.00001 1.22964 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04924 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11294 0.00000 0.00000 0.00002 0.00002 -0.11292 D76 3.01541 0.00000 0.00000 0.00002 0.00002 3.01543 D77 1.20661 0.00000 0.00000 0.00002 0.00002 1.20663 D78 -1.94822 0.00000 0.00000 0.00001 0.00002 -1.94820 D79 -2.73021 0.00000 0.00000 0.00001 0.00002 -2.73020 D80 0.39814 0.00000 0.00000 0.00001 0.00002 0.39816 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05910 -0.00000 0.00000 -0.00000 -0.00000 -3.05911 D86 0.08380 0.00000 0.00000 -0.00000 -0.00000 0.08380 D87 0.08874 0.00000 0.00000 -0.00000 -0.00000 0.08874 D88 -3.05154 0.00000 0.00000 -0.00000 -0.00000 -3.05154 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 0.00000 0.00000 0.00000 0.01191 D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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 0.000023 0.000004 NO Predicted change in Energy=-7.829512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646346 5.301158 7.296635 2 9 0 -1.111853 7.921412 3.842706 3 9 0 3.888664 9.620260 3.883430 4 8 0 3.115079 5.624581 4.903699 5 1 0 3.257119 5.387646 3.965588 6 7 0 5.256353 7.457102 0.950225 7 7 0 4.349498 6.053188 2.457963 8 7 0 4.951252 7.088500 3.082100 9 7 0 2.054184 7.542690 8.479313 10 7 0 -0.390752 9.413268 15.446690 11 6 0 4.555715 6.320179 1.180933 12 6 0 5.483445 7.914715 2.169791 13 6 0 4.939473 7.173642 4.534498 14 6 0 3.539703 6.927061 5.063235 15 6 0 2.419468 8.005467 4.927340 16 6 0 1.063558 7.509375 4.595178 17 6 0 0.117145 8.360195 4.154978 18 6 0 0.345673 9.791518 4.256685 19 6 0 1.633316 10.180028 4.202794 20 6 0 2.658833 9.344518 4.365251 21 6 0 3.075380 7.577887 6.296566 22 6 0 2.296030 6.917896 7.364741 23 6 0 1.008649 5.522741 8.872131 24 6 0 1.323605 6.765065 9.351145 25 6 0 0.953262 7.318337 10.667589 26 6 0 0.296726 6.535734 11.627000 27 6 0 -0.052173 7.069658 12.857110 28 6 0 0.257847 8.404610 13.144280 29 6 0 0.916778 9.196108 12.197399 30 6 0 1.260006 8.651460 10.969018 31 6 0 -0.101459 8.963280 14.419628 32 1 0 4.187688 5.672915 0.398139 33 1 0 6.011194 8.818558 2.437652 34 1 0 0.834434 6.458573 4.722425 35 1 0 -0.485730 10.427493 4.555551 36 1 0 3.702618 8.371878 6.689583 37 1 0 0.444473 4.734115 9.347981 38 1 0 0.058142 5.498465 11.419035 39 1 0 -0.559763 6.460556 13.596398 40 1 0 1.154600 10.228797 12.426620 41 1 0 1.769801 9.255024 10.227724 42 1 0 5.325963 8.148613 4.820314 43 1 0 5.584710 6.391734 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826291 4.926266 4.195812 0.000000 5 H 3.701073 5.052028 4.280260 0.977940 0.000000 6 N 7.612960 7.009713 3.892752 4.855218 4.167972 7 N 5.593328 5.935834 3.868892 2.772925 1.977162 8 N 5.646175 6.167131 2.860250 2.972004 2.558035 9 N 2.567007 5.627196 5.366913 4.194002 5.144413 10 N 9.353214 11.721692 12.331474 11.738810 12.701508 11 C 6.848696 6.462996 4.317288 4.051947 3.210961 12 C 6.916541 6.804165 2.896338 4.281136 3.816738 13 C 4.688313 6.136472 2.741173 2.421634 2.518682 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677576 3.695095 2.419885 2.480535 2.911978 16 C 3.537475 2.338462 3.597728 2.802922 3.116060 17 C 4.643939 1.341820 3.985707 4.126957 4.327973 18 C 5.576412 2.406877 3.566712 5.044958 5.287282 19 C 5.777144 3.573089 2.345619 4.841383 5.065563 20 C 5.095773 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743722 5.002543 4.686020 2.898315 3.849623 23 C 1.714043 5.961984 7.069037 4.493982 5.398892 24 C 2.543265 6.132820 6.680387 4.928474 5.885575 25 C 3.989074 7.155936 7.742109 6.384724 7.345213 26 C 4.700821 8.031154 9.076299 7.346842 8.293327 27 C 6.077125 9.116353 10.127325 8.681963 9.635339 28 C 6.764193 9.414289 10.021177 9.154207 10.116625 29 C 6.302412 8.691437 8.839349 8.413465 9.367193 30 C 4.985999 7.546059 7.619316 7.027901 7.980538 31 C 8.197744 10.676032 11.285574 10.585176 11.547821 32 H 7.361105 6.708645 5.274296 4.631727 3.697841 33 H 7.418471 7.315521 2.690377 4.966926 4.657324 34 H 2.936897 2.588790 4.475322 2.435107 2.754831 35 H 6.191817 2.679668 4.498744 6.012903 6.305318 36 H 3.745142 5.611307 3.076941 3.328997 4.065004 37 H 2.444189 6.548974 8.099271 5.260866 6.108047 38 H 4.422161 8.039920 9.404650 7.197943 8.111696 39 H 6.774817 9.877925 11.140646 9.474510 10.415001 40 H 7.130231 9.173026 8.990636 9.035299 9.972282 41 H 4.923371 7.130982 6.698735 6.582943 7.508867 42 H 5.270650 6.515582 2.260381 3.356441 3.554379 43 H 4.715427 6.956766 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142409 0.000000 10 N 15.680047 14.229094 13.668381 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595476 13 C 3.609401 2.432177 1.454939 4.901291 12.349217 14 C 4.488283 2.864762 2.437915 3.775626 11.377426 15 C 4.915899 3.692455 3.264302 3.600570 10.978888 16 C 5.555892 4.181574 4.192935 4.008610 11.112837 17 C 6.123518 5.110279 5.112422 4.808358 11.352078 18 C 6.363721 5.765511 5.467843 5.080041 11.220588 19 C 5.578523 5.239550 4.671423 5.041954 11.450327 20 C 4.687414 4.162805 3.462843 4.531853 11.493607 21 C 5.775343 4.322378 3.753822 2.410076 9.955274 22 C 7.085214 5.388962 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308169 7.766553 24 C 9.301660 7.561663 7.250197 1.377874 6.863503 25 C 10.628406 8.974017 8.577668 2.459861 5.388405 26 C 11.808486 10.036386 9.746049 3.743068 4.831445 27 C 13.042410 11.337997 10.981140 4.881148 3.508998 28 C 13.212789 11.681958 11.180682 5.072638 2.595990 29 C 12.180105 10.794355 10.188604 4.225121 3.509229 30 C 10.852350 9.419874 8.847125 2.838789 4.832691 31 C 14.573934 13.090496 12.553256 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333991 14.511156 34 H 5.897450 4.200928 4.476122 4.096011 11.191120 35 H 7.402237 6.849368 6.548336 5.492646 10.938674 36 H 6.015907 4.868406 4.027415 2.570607 9.722505 37 H 10.054409 8.028793 8.069414 3.351693 7.732162 38 H 11.851314 9.951093 9.796694 4.099391 5.634642 39 H 13.955142 12.179143 11.887643 5.847076 3.488646 40 H 12.498573 11.270191 10.563905 4.858565 3.489129 41 H 10.072763 8.790664 8.116366 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132603 43 H 4.146392 2.796503 2.086430 5.127202 12.455667 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630260 4.123138 2.682663 1.560882 0.000000 16 C 5.026571 5.057886 3.890902 2.586398 1.481530 17 C 5.719048 5.739042 4.980642 3.820039 2.454194 18 C 6.263777 5.854419 5.294663 4.365485 2.817868 19 C 5.707056 4.907977 4.480966 3.867358 2.423162 20 C 4.783792 3.852638 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507180 8.406349 6.082098 4.783935 4.869878 24 C 8.797546 8.378414 6.036682 4.829441 4.723300 25 C 10.196599 9.648358 7.316121 6.184784 5.964258 26 C 11.282986 10.873935 8.500919 7.331647 7.179944 27 C 12.574874 12.065488 9.705319 8.582913 8.358589 28 C 12.881700 12.164962 9.877310 8.846299 8.505882 29 C 11.953047 11.092761 8.887772 7.932502 7.518607 30 C 10.587879 9.788087 7.558140 6.561161 6.185753 31 C 14.280697 13.503672 11.239644 10.244332 9.867929 32 H 1.080353 3.137420 4.463948 4.874001 5.392686 33 H 3.152722 1.080370 2.872472 4.071820 4.445239 34 H 5.138994 5.499964 4.171090 2.766607 2.224232 35 H 7.326271 6.901954 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280010 9.329195 7.023243 5.722631 5.843322 38 H 11.212587 10.991847 8.604096 7.386362 7.348676 39 H 13.428760 13.007779 10.623941 9.478297 9.295975 40 H 12.381856 11.370859 9.270643 8.414845 7.923528 41 H 9.910553 8.973175 6.840453 5.934973 5.484299 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088578 4.138882 4.660644 4.591144 3.875185 23 C 4.716148 5.576509 6.321734 6.624442 6.135230 24 C 4.820875 5.567776 6.005771 6.185742 5.770230 25 C 6.076416 6.648207 6.898222 7.102487 6.836216 26 C 7.140205 7.693635 8.057547 8.377720 8.136450 27 C 8.348517 8.798935 9.029624 9.349463 9.199794 28 C 8.633525 8.990513 8.995586 9.219230 9.149837 29 C 7.788477 8.125189 7.983458 8.086732 8.024919 30 C 6.478332 6.915353 6.869581 6.946774 6.785778 31 C 9.999546 10.284675 10.206435 10.434253 10.433363 32 H 5.545080 6.156674 6.827324 6.427619 5.617477 33 H 5.554095 6.156226 6.029399 4.912752 3.902640 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382174 3.706149 2.727277 37 H 5.538453 6.342150 7.176933 7.585794 7.140504 38 H 7.184681 7.807657 8.355372 8.744847 8.444619 39 H 9.206365 9.654390 9.957176 10.338465 10.192678 40 H 8.290659 8.543304 8.221521 8.237892 8.248051 41 H 5.938994 6.356905 6.161921 6.097052 5.930175 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325427 9.051926 9.463196 10.891764 33 H 5.004946 6.456869 8.791495 8.601552 9.775746 34 H 2.958483 3.054353 4.257486 4.664576 6.008185 35 H 4.881895 5.286493 6.702434 6.299587 7.006751 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213061 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468930 3.733063 4.043132 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201734 7.348503 43 H 3.087604 4.117348 6.093126 6.141651 7.420856 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915174 13.234549 13.615062 12.741047 11.366026 33 H 11.059410 12.181468 12.161588 11.015819 9.766571 34 H 6.925911 8.205644 8.662976 7.960911 6.633987 35 H 8.109465 8.965429 8.855012 7.866459 6.880004 36 H 6.272927 7.337072 7.316463 6.227062 4.935391 37 H 2.908881 4.244457 5.283867 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615427 9.730292 9.748833 8.657918 7.388601 43 H 8.523312 9.739217 9.983625 9.070105 7.753130 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059085 5.528203 6.130951 0.000000 35 H 9.979560 7.856903 7.020270 4.186049 0.000000 36 H 8.635645 6.863086 4.858802 3.969499 5.130489 37 H 6.626122 9.746418 9.768505 4.951927 7.499814 38 H 4.586281 11.770460 11.275065 6.809480 8.467499 39 H 2.674206 14.048228 13.162647 8.982827 9.873145 40 H 2.674191 13.215144 11.196194 8.583223 8.042630 41 H 4.599868 10.737710 8.880605 6.245267 6.215759 42 H 11.057460 5.194264 2.568160 4.799964 6.248133 43 H 11.346104 4.809642 3.514659 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626193 2.241149 0.000000 39 H 8.338174 4.694480 2.459336 0.000000 40 H 6.546308 6.338283 4.959182 4.301983 0.000000 41 H 4.127248 4.792604 4.296595 4.958214 2.482307 42 H 2.485812 7.482480 8.849653 10.700980 8.920949 43 H 3.241993 6.968884 8.559660 10.612463 9.504708 41 42 43 41 H 0.000000 42 H 6.565860 0.000000 43 H 7.118312 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967589633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000022 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000098 -0.000000078 -0.000001047 2 9 0.000000011 0.000001388 -0.000000124 3 9 0.000000278 0.000001342 0.000001045 4 8 0.000000069 0.000000950 -0.000000830 5 1 0.000000150 0.000001243 -0.000000920 6 7 0.000000391 0.000002562 0.000000133 7 7 0.000000265 0.000001825 -0.000000537 8 7 0.000000284 0.000001669 -0.000000065 9 7 -0.000000008 -0.000000780 -0.000000140 10 7 -0.000000454 -0.000003717 0.000000646 11 6 0.000000350 0.000002444 -0.000000393 12 6 0.000000266 0.000002006 0.000000376 13 6 0.000000091 0.000000982 0.000000006 14 6 0.000000146 0.000000729 -0.000000183 15 6 -0.000000144 0.000000812 0.000000245 16 6 0.000000186 0.000001089 -0.000000078 17 6 0.000000602 0.000001220 0.000000286 18 6 0.000000062 0.000001144 0.000000854 19 6 0.000000255 0.000001470 0.000001037 20 6 0.000000361 0.000000882 0.000000845 21 6 -0.000000049 0.000000245 0.000000088 22 6 -0.000000035 -0.000000173 -0.000000281 23 6 -0.000000224 -0.000000854 -0.000001021 24 6 -0.000000182 -0.000000989 -0.000000362 25 6 -0.000000267 -0.000001604 -0.000000180 26 6 -0.000000347 -0.000002015 -0.000000599 27 6 -0.000000380 -0.000002422 -0.000000322 28 6 -0.000000376 -0.000002716 0.000000239 29 6 -0.000000342 -0.000002350 0.000000746 30 6 -0.000000247 -0.000001802 0.000000400 31 6 -0.000000462 -0.000003278 0.000000376 32 1 0.000000403 0.000002810 -0.000000718 33 1 0.000000296 0.000001861 0.000000788 34 1 0.000000121 0.000001120 -0.000000598 35 1 0.000000250 0.000001153 0.000001056 36 1 0.000000037 0.000000042 0.000000432 37 1 -0.000000274 -0.000001065 -0.000001355 38 1 -0.000000372 -0.000001950 -0.000001081 39 1 -0.000000469 -0.000002878 -0.000000693 40 1 -0.000000260 -0.000002431 0.000001096 41 1 -0.000000148 -0.000001448 0.000000692 42 1 0.000000142 0.000000820 0.000000453 43 1 0.000000121 0.000000744 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000062 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= 3.59D-11 DEPred=-7.83D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.87706563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24562 0.75438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 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-0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.307743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646330 5.301165 7.296630 2 9 0 -1.111851 7.921403 3.842681 3 9 0 3.888664 9.620263 3.883436 4 8 0 3.115077 5.624583 4.903701 5 1 0 3.257123 5.387646 3.965591 6 7 0 5.256358 7.457102 0.950231 7 7 0 4.349508 6.053185 2.457970 8 7 0 4.951254 7.088502 3.082106 9 7 0 2.054179 7.542692 8.479313 10 7 0 -0.390729 9.413259 15.446704 11 6 0 4.555727 6.320175 1.180939 12 6 0 5.483444 7.914718 2.169797 13 6 0 4.939471 7.173645 4.534504 14 6 0 3.539699 6.927064 5.063237 15 6 0 2.419463 8.005469 4.927336 16 6 0 1.063556 7.509373 4.595169 17 6 0 0.117144 8.360190 4.154959 18 6 0 0.345669 9.791513 4.256663 19 6 0 1.633312 10.180027 4.202779 20 6 0 2.658828 9.344519 4.365246 21 6 0 3.075371 7.577891 6.296565 22 6 0 2.296020 6.917900 7.364739 23 6 0 1.008636 5.522747 8.872128 24 6 0 1.323598 6.765068 9.351145 25 6 0 0.953260 7.318338 10.667591 26 6 0 0.296723 6.535735 11.627002 27 6 0 -0.052169 7.069657 12.857115 28 6 0 0.257858 8.404607 13.144288 29 6 0 0.916790 9.196104 12.197407 30 6 0 1.260012 8.651459 10.969024 31 6 0 -0.101441 8.963273 14.419639 32 1 0 4.187706 5.672907 0.398146 33 1 0 6.011186 8.818565 2.437658 34 1 0 0.834432 6.458571 4.722418 35 1 0 -0.485738 10.427488 4.555519 36 1 0 3.702607 8.371883 6.689582 37 1 0 0.444458 4.734122 9.347977 38 1 0 0.058133 5.498468 11.419034 39 1 0 -0.559761 6.460555 13.596402 40 1 0 1.154618 10.228791 12.426632 41 1 0 1.769808 9.255022 10.227731 42 1 0 5.325959 8.148617 4.820320 43 1 0 5.584707 6.391738 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826292 4.926263 4.195811 0.000000 5 H 3.701075 5.052026 4.280262 0.977940 0.000000 6 N 7.612959 7.009702 3.892755 4.855216 4.167971 7 N 5.593330 5.935833 3.868899 2.772926 1.977162 8 N 5.646176 6.167126 2.860252 2.972004 2.558034 9 N 2.567007 5.627213 5.366910 4.194002 5.144413 10 N 9.353215 11.721732 12.331473 11.738809 12.701509 11 C 6.848697 6.462990 4.317295 4.051947 3.210961 12 C 6.916540 6.804154 2.896337 4.281134 3.816737 13 C 4.688315 6.136470 2.741172 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379207 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911980 16 C 3.537471 2.338462 3.597729 2.802921 3.116060 17 C 4.643936 1.341820 3.985708 4.126955 4.327972 18 C 5.576410 2.406877 3.566712 5.044957 5.287281 19 C 5.777143 3.573090 2.345619 4.841383 5.065564 20 C 5.095770 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002550 4.686017 2.898315 3.849624 23 C 1.714043 5.961992 7.069034 4.493982 5.398893 24 C 2.543265 6.132837 6.680385 4.928474 5.885576 25 C 3.989074 7.155961 7.742107 6.384723 7.345214 26 C 4.700821 8.031177 9.076297 7.346842 8.293328 27 C 6.077125 9.116382 10.127323 8.681963 9.635340 28 C 6.764193 9.414323 10.021175 9.154207 10.116626 29 C 6.302412 8.691473 8.839348 8.413464 9.367194 30 C 4.985999 7.546090 7.619315 7.027901 7.980539 31 C 8.197744 10.676070 11.285573 10.585175 11.547822 32 H 7.361106 6.708641 5.274305 4.631727 3.697841 33 H 7.418469 7.315507 2.690371 4.966924 4.657322 34 H 2.936892 2.588790 4.475323 2.435106 2.754832 35 H 6.191817 2.679667 4.498744 6.012902 6.305318 36 H 3.745143 5.611309 3.076935 3.328997 4.065004 37 H 2.444189 6.548981 8.099268 5.260867 6.108048 38 H 4.422161 8.039938 9.404648 7.197942 8.111697 39 H 6.774817 9.877953 11.140644 9.474510 10.415001 40 H 7.130231 9.173066 8.990635 9.035298 9.972283 41 H 4.923371 7.131014 6.698734 6.582942 7.508868 42 H 5.270651 6.515581 2.260379 3.356441 3.554378 43 H 4.715431 6.956763 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142408 0.000000 10 N 15.680046 14.229095 13.668378 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190846 14.595472 13 C 3.609401 2.432177 1.454939 4.901288 12.349211 14 C 4.488282 2.864764 2.437915 3.775625 11.377425 15 C 4.915897 3.692460 3.264302 3.600574 10.978895 16 C 5.555887 4.181577 4.192933 4.008619 11.112855 17 C 6.123509 5.110279 5.112418 4.808372 11.352109 18 C 6.363712 5.765512 5.467840 5.080057 11.220623 19 C 5.578516 5.239552 4.671421 5.041965 11.450350 20 C 4.687412 4.162810 3.462842 4.531857 11.493617 21 C 5.775342 4.322380 3.753822 2.410076 9.955273 22 C 7.085213 5.388964 5.041856 1.300434 8.874885 23 C 9.194635 7.251497 7.177755 2.308169 7.766554 24 C 9.301659 7.561665 7.250196 1.377874 6.863503 25 C 10.628405 8.974018 8.577666 2.459861 5.388405 26 C 11.808485 10.036387 9.746048 3.743068 4.831445 27 C 13.042409 11.337998 10.981138 4.881148 3.508998 28 C 13.212788 11.681960 11.180680 5.072638 2.595990 29 C 12.180104 10.794357 10.188602 4.225121 3.509229 30 C 10.852349 9.419876 8.847122 2.838789 4.832691 31 C 14.573933 13.090497 12.553253 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168222 33 H 2.153088 3.226285 2.128824 7.333987 14.511149 34 H 5.897447 4.200931 4.476121 4.096018 11.191135 35 H 7.402226 6.849369 6.548333 5.492666 10.938720 36 H 6.015905 4.868407 4.027415 2.570605 9.722502 37 H 10.054408 8.028795 8.069415 3.351693 7.732162 38 H 11.851312 9.951094 9.796693 4.099391 5.634642 39 H 13.955141 12.179144 11.887641 5.847076 3.488646 40 H 12.498572 11.270192 10.563902 4.858565 3.489129 41 H 10.072762 8.790666 8.116364 2.463717 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132595 43 H 4.146392 2.796500 2.086430 5.127197 12.455655 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630262 4.123135 2.682664 1.560882 0.000000 16 C 5.026570 5.057880 3.890901 2.586398 1.481530 17 C 5.719044 5.739032 4.980640 3.820039 2.454193 18 C 6.263773 5.854409 5.294662 4.365485 2.817868 19 C 5.707055 4.907969 4.480966 3.867359 2.423163 20 C 4.783794 3.852633 3.153200 2.665935 1.471834 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610819 6.175819 3.881168 2.616053 2.671886 23 C 8.507181 8.406347 6.082097 4.783935 4.869879 24 C 8.797547 8.378411 6.036680 4.829441 4.723303 25 C 10.196600 9.648355 7.316117 6.184784 5.964262 26 C 11.282987 10.873932 8.500915 7.331646 7.179948 27 C 12.574876 12.065484 9.705315 8.582912 8.358594 28 C 12.881702 12.164958 9.877305 8.846298 8.505888 29 C 11.953050 11.092757 8.887766 7.932502 7.518615 30 C 10.587881 9.788083 7.558135 6.561161 6.185759 31 C 14.280699 13.503668 11.239638 10.244331 9.867936 32 H 1.080353 3.137420 4.463947 4.874003 5.392689 33 H 3.152722 1.080370 2.872472 4.071817 4.445233 34 H 5.138994 5.499959 4.171089 2.766606 2.224232 35 H 7.326266 6.901943 6.326202 5.358627 3.800608 36 H 5.939904 4.879430 2.758617 2.181522 2.210482 37 H 9.280011 9.329193 7.023243 5.722631 5.843323 38 H 11.212588 10.991845 8.604094 7.386362 7.348678 39 H 13.428761 13.007775 10.623937 9.478296 9.295979 40 H 12.381858 11.370855 9.270637 8.414844 7.923536 41 H 9.910555 8.973172 6.840448 5.934973 5.484306 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166327 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088581 4.138888 4.660651 4.591149 3.875186 23 C 4.716151 5.576515 6.321741 6.624447 6.135231 24 C 4.820884 5.567790 6.005786 6.185752 5.770233 25 C 6.076428 6.648227 6.898244 7.102502 6.836221 26 C 7.140216 7.693654 8.057567 8.377733 8.136455 27 C 8.348530 8.798958 9.029649 9.349480 9.199801 28 C 8.633541 8.990540 8.995616 9.219250 9.149845 29 C 7.788494 8.125218 7.983490 8.086754 8.024928 30 C 6.478348 6.915379 6.869610 6.946794 6.785787 31 C 9.999564 10.284705 10.206468 10.434275 10.433372 32 H 5.545081 6.156672 6.827322 6.427619 5.617481 33 H 5.554087 6.156213 6.029385 4.912740 3.902631 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390899 4.382178 3.706151 2.727276 37 H 5.538456 6.342156 7.176939 7.585797 7.140504 38 H 7.184689 7.807671 8.355386 8.744857 8.444622 39 H 9.206377 9.654411 9.957199 10.338481 10.192683 40 H 8.290678 8.543336 8.221558 8.237917 8.248062 41 H 5.939010 6.356932 6.161952 6.097074 5.930185 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517896 4.955752 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297428 7.325429 9.051928 9.463198 10.891768 33 H 5.004942 6.456866 8.791492 8.601548 9.775740 34 H 2.958483 3.054355 4.257488 4.664583 6.008195 35 H 4.881900 5.286502 6.702444 6.299606 7.006779 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468930 3.733063 4.043132 2.677196 2.147317 42 H 2.751395 4.143581 6.477007 6.201732 7.348499 43 H 3.087605 4.117347 6.093126 6.141647 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234552 13.615066 12.741051 11.366030 33 H 11.059405 12.181463 12.161582 11.015812 9.766565 34 H 6.925920 8.205655 8.662989 7.960926 6.634000 35 H 8.109492 8.965461 8.855051 7.866502 6.880041 36 H 6.272926 7.337070 7.316460 6.227058 4.935388 37 H 2.908881 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615423 9.730287 9.748827 8.657911 7.388595 43 H 8.523306 9.739209 9.983615 9.070095 7.753122 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059100 5.528204 6.130944 0.000000 35 H 9.979603 7.856900 7.020256 4.186049 0.000000 36 H 8.635642 6.863087 4.858798 3.969500 5.130495 37 H 6.626122 9.746420 9.768503 4.951929 7.499822 38 H 4.586281 11.770462 11.275061 6.809486 8.467519 39 H 2.674206 14.048231 13.162641 8.982837 9.873175 40 H 2.674191 13.215150 11.196187 8.583239 8.042678 41 H 4.599868 10.737715 8.880598 6.245281 6.215799 42 H 11.057453 5.194264 2.568160 4.799964 6.248135 43 H 11.346094 4.809639 3.514663 4.755907 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626192 2.241149 0.000000 39 H 8.338172 4.694480 2.459336 0.000000 40 H 6.546304 6.338283 4.959182 4.301983 0.000000 41 H 4.127244 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849650 10.700975 8.920941 43 H 3.241993 6.968884 8.559656 10.612456 9.504696 41 42 43 41 H 0.000000 42 H 6.565854 0.000000 43 H 7.118303 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963611203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000093 -0.000000205 -0.000001021 2 9 0.000000210 0.000001467 -0.000000033 3 9 0.000000291 0.000001285 0.000000966 4 8 0.000000062 0.000000862 -0.000000817 5 1 0.000000119 0.000001277 -0.000000913 6 7 0.000000397 0.000002547 0.000000115 7 7 0.000000196 0.000001938 -0.000000530 8 7 0.000000268 0.000001584 -0.000000051 9 7 -0.000000161 -0.000000679 0.000000019 10 7 -0.000000530 -0.000003692 0.000000611 11 6 0.000000302 0.000002477 -0.000000394 12 6 0.000000345 0.000001964 0.000000386 13 6 0.000000148 0.000000968 -0.000000015 14 6 0.000000141 0.000000767 -0.000000245 15 6 0.000000145 0.000000794 0.000000242 16 6 0.000000123 0.000001056 -0.000000153 17 6 0.000000215 0.000001280 0.000000192 18 6 0.000000260 0.000001267 0.000000900 19 6 0.000000216 0.000001184 0.000001138 20 6 0.000000202 0.000001176 0.000000763 21 6 0.000000028 0.000000268 0.000000053 22 6 -0.000000056 -0.000000224 -0.000000264 23 6 -0.000000165 -0.000000807 -0.000000976 24 6 -0.000000179 -0.000001046 -0.000000444 25 6 -0.000000247 -0.000001629 -0.000000194 26 6 -0.000000305 -0.000002024 -0.000000615 27 6 -0.000000411 -0.000002590 -0.000000381 28 6 -0.000000389 -0.000002710 0.000000201 29 6 -0.000000299 -0.000002271 0.000000608 30 6 -0.000000237 -0.000001810 0.000000392 31 6 -0.000000446 -0.000003233 0.000000548 32 1 0.000000356 0.000002828 -0.000000720 33 1 0.000000346 0.000001852 0.000000794 34 1 0.000000110 0.000000991 -0.000000590 35 1 0.000000253 0.000001114 0.000001102 36 1 0.000000057 0.000000067 0.000000457 37 1 -0.000000237 -0.000001028 -0.000001384 38 1 -0.000000346 -0.000001930 -0.000001053 39 1 -0.000000474 -0.000002876 -0.000000668 40 1 -0.000000293 -0.000002402 0.000001102 41 1 -0.000000167 -0.000001452 0.000000713 42 1 0.000000153 0.000000833 0.000000458 43 1 0.000000094 0.000000761 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000043 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -9.09D-12 DEPred=-1.31D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.23483310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54364 0.45636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 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3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 2.74661 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0.00000 0.00489 D92 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 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=-5.138020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646337 5.301161 7.296632 2 9 0 -1.111853 7.921408 3.842695 3 9 0 3.888663 9.620262 3.883434 4 8 0 3.115078 5.624582 4.903699 5 1 0 3.257122 5.387646 3.965588 6 7 0 5.256355 7.457103 0.950228 7 7 0 4.349505 6.053186 2.457966 8 7 0 4.951253 7.088501 3.082103 9 7 0 2.054182 7.542690 8.479313 10 7 0 -0.390740 9.413265 15.446696 11 6 0 4.555723 6.320177 1.180936 12 6 0 5.483444 7.914717 2.169794 13 6 0 4.939472 7.173644 4.534501 14 6 0 3.539701 6.927062 5.063236 15 6 0 2.419465 8.005468 4.927338 16 6 0 1.063557 7.509374 4.595173 17 6 0 0.117145 8.360192 4.154969 18 6 0 0.345670 9.791515 4.256676 19 6 0 1.633314 10.180028 4.202788 20 6 0 2.658830 9.344518 4.365249 21 6 0 3.075376 7.577888 6.296565 22 6 0 2.296025 6.917897 7.364740 23 6 0 1.008642 5.522744 8.872129 24 6 0 1.323601 6.765066 9.351145 25 6 0 0.953261 7.318338 10.667590 26 6 0 0.296724 6.535735 11.627001 27 6 0 -0.052171 7.069658 12.857112 28 6 0 0.257852 8.404609 13.144284 29 6 0 0.916785 9.196106 12.197403 30 6 0 1.260010 8.651459 10.969021 31 6 0 -0.101450 8.963278 14.419634 32 1 0 4.187700 5.672910 0.398142 33 1 0 6.011188 8.818563 2.437655 34 1 0 0.834433 6.458572 4.722421 35 1 0 -0.485735 10.427490 4.555537 36 1 0 3.702613 8.371879 6.689583 37 1 0 0.444464 4.734118 9.347979 38 1 0 0.058137 5.498467 11.419035 39 1 0 -0.559763 6.460557 13.596400 40 1 0 1.154610 10.228794 12.426626 41 1 0 1.769806 9.255022 10.227727 42 1 0 5.325960 8.148615 4.820317 43 1 0 5.584709 6.391736 4.943942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701076 5.052028 4.280261 0.977940 0.000000 6 N 7.612960 7.009709 3.892754 4.855217 4.167971 7 N 5.593331 5.935836 3.868897 2.772926 1.977162 8 N 5.646177 6.167130 2.860252 2.972004 2.558034 9 N 2.567007 5.627204 5.366911 4.194003 5.144414 10 N 9.353215 11.721710 12.331471 11.738811 12.701510 11 C 6.848698 6.462996 4.317293 4.051947 3.210961 12 C 6.916541 6.804159 2.896337 4.281135 3.816737 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677575 3.695095 2.419884 2.480535 2.911979 16 C 3.537473 2.338462 3.597728 2.802921 3.116060 17 C 4.643937 1.341820 3.985707 4.126956 4.327973 18 C 5.576410 2.406877 3.566712 5.044957 5.287282 19 C 5.777143 3.573090 2.345619 4.841383 5.065564 20 C 5.095772 4.064032 1.349322 3.786293 4.021756 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002546 4.686018 2.898316 3.849624 23 C 1.714043 5.961987 7.069036 4.493983 5.398894 24 C 2.543265 6.132828 6.680386 4.928475 5.885576 25 C 3.989074 7.155947 7.742107 6.384724 7.345214 26 C 4.700821 8.031164 9.076297 7.346843 8.293329 27 C 6.077125 9.116366 10.127323 8.681964 9.635341 28 C 6.764193 9.414304 10.021175 9.154208 10.116626 29 C 6.302412 8.691454 8.839347 8.413465 9.367194 30 C 4.985999 7.546074 7.619314 7.027901 7.980539 31 C 8.197744 10.676050 11.285572 10.585176 11.547823 32 H 7.361107 6.708647 5.274302 4.631727 3.697841 33 H 7.418470 7.315513 2.690373 4.966925 4.657323 34 H 2.936895 2.588790 4.475322 2.435106 2.754832 35 H 6.191816 2.679668 4.498744 6.012902 6.305319 36 H 3.745142 5.611308 3.076938 3.328997 4.065004 37 H 2.444189 6.548976 8.099269 5.260868 6.108049 38 H 4.422161 8.039928 9.404648 7.197944 8.111698 39 H 6.774817 9.877937 11.140644 9.474511 10.415002 40 H 7.130231 9.173045 8.990634 9.035299 9.972283 41 H 4.923371 7.130997 6.698733 6.582943 7.508868 42 H 5.270651 6.515582 2.260380 3.356441 3.554378 43 H 4.715430 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142409 0.000000 10 N 15.680046 14.229096 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595473 13 C 3.609401 2.432177 1.454939 4.901290 12.349213 14 C 4.488282 2.864764 2.437915 3.775626 11.377426 15 C 4.915898 3.692459 3.264303 3.600572 10.978891 16 C 5.555890 4.181578 4.192934 4.008614 11.112845 17 C 6.123514 5.110281 5.112421 4.808365 11.352093 18 C 6.363718 5.765514 5.467842 5.080048 11.220603 19 C 5.578521 5.239553 4.671423 5.041958 11.450336 20 C 4.687413 4.162809 3.462843 4.531855 11.493610 21 C 5.775343 4.322380 3.753823 2.410075 9.955273 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194636 7.251498 7.177756 2.308169 7.766554 24 C 9.301659 7.561665 7.250197 1.377874 6.863503 25 C 10.628405 8.974018 8.577668 2.459861 5.388405 26 C 11.808486 10.036388 9.746049 3.743067 4.831445 27 C 13.042410 11.337999 10.981139 4.881148 3.508998 28 C 13.212789 11.681960 11.180681 5.072638 2.595990 29 C 12.180104 10.794357 10.188603 4.225121 3.509229 30 C 10.852349 9.419876 8.847123 2.838789 4.832691 31 C 14.573933 13.090497 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168221 33 H 2.153088 3.226285 2.128824 7.333988 14.511151 34 H 5.897449 4.200931 4.476122 4.096015 11.191128 35 H 7.402233 6.849371 6.548335 5.492655 10.938694 36 H 6.015906 4.868407 4.027415 2.570606 9.722503 37 H 10.054410 8.028795 8.069415 3.351693 7.732162 38 H 11.851314 9.951095 9.796695 4.099391 5.634642 39 H 13.955142 12.179145 11.887643 5.847076 3.488646 40 H 12.498571 11.270192 10.563903 4.858565 3.489129 41 H 10.072762 8.790665 8.116364 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132599 43 H 4.146392 2.796501 2.086430 5.127199 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123136 2.682664 1.560882 0.000000 16 C 5.026572 5.057882 3.890901 2.586398 1.481530 17 C 5.719048 5.739037 4.980641 3.820039 2.454193 18 C 6.263777 5.854414 5.294663 4.365485 2.817868 19 C 5.707058 4.907973 4.480966 3.867359 2.423163 20 C 4.783795 3.852636 3.153200 2.665935 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610820 6.175820 3.881169 2.616053 2.671886 23 C 8.507182 8.406349 6.082098 4.783936 4.869878 24 C 8.797548 8.378412 6.036681 4.829441 4.723301 25 C 10.196601 9.648356 7.316119 6.184784 5.964260 26 C 11.282988 10.873933 8.500917 7.331647 7.179946 27 C 12.574876 12.065486 9.705317 8.582913 8.358591 28 C 12.881701 12.164959 9.877307 8.846299 8.505885 29 C 11.953049 11.092758 8.887769 7.932502 7.518611 30 C 10.587880 9.788084 7.558137 6.561161 6.185756 31 C 14.280699 13.503670 11.239641 10.244331 9.867932 32 H 1.080353 3.137420 4.463948 4.874003 5.392689 33 H 3.152722 1.080370 2.872472 4.071818 4.445235 34 H 5.138995 5.499961 4.171090 2.766606 2.224232 35 H 7.326271 6.901949 6.326202 5.358627 3.800607 36 H 5.939905 4.879431 2.758617 2.181523 2.210482 37 H 9.280012 9.329194 7.023243 5.722632 5.843322 38 H 11.212589 10.991846 8.604095 7.386363 7.348677 39 H 13.428762 13.007777 10.623939 9.478297 9.295976 40 H 12.381857 11.370856 9.270639 8.414844 7.923531 41 H 9.910554 8.973173 6.840450 5.934973 5.484302 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576511 6.321737 6.624444 6.135230 24 C 4.820880 5.567783 6.005777 6.185746 5.770231 25 C 6.076422 6.648216 6.898232 7.102493 6.836218 26 C 7.140210 7.693644 8.057556 8.377725 8.136452 27 C 8.348523 8.798945 9.029634 9.349470 9.199797 28 C 8.633533 8.990525 8.995599 9.219238 9.149840 29 C 7.788485 8.125202 7.983472 8.086741 8.024922 30 C 6.478340 6.915365 6.869594 6.946782 6.785781 31 C 9.999555 10.284689 10.206449 10.434262 10.433366 32 H 5.545083 6.156676 6.827326 6.427622 5.617481 33 H 5.554090 6.156218 6.029391 4.912745 3.902634 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727276 37 H 5.538454 6.342152 7.176935 7.585795 7.140504 38 H 7.184685 7.807663 8.355377 8.744851 8.444620 39 H 9.206371 9.654399 9.957186 10.338471 10.192680 40 H 8.290668 8.543319 8.221538 8.237903 8.248055 41 H 5.939002 6.356918 6.161935 6.097062 5.930179 42 H 4.315947 5.255399 5.274476 4.259533 2.958184 43 H 4.670286 5.864431 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517896 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297428 7.325429 9.051929 9.463199 10.891767 33 H 5.004943 6.456867 8.791493 8.601550 9.775742 34 H 2.958483 3.054354 4.257488 4.664580 6.008190 35 H 4.881897 5.286497 6.702437 6.299595 7.006763 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043132 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348501 43 H 3.087604 4.117348 6.093127 6.141649 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915177 13.234552 13.615066 12.741050 11.366029 33 H 11.059407 12.181465 12.161584 11.015814 9.766567 34 H 6.925916 8.205650 8.662983 7.960919 6.633994 35 H 8.109476 8.965443 8.855029 7.866478 6.880021 36 H 6.272926 7.337071 7.316462 6.227060 4.935389 37 H 2.908881 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615425 9.730290 9.748829 8.657914 7.388597 43 H 8.523309 9.739213 9.983620 9.070100 7.753125 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059093 5.528206 6.130947 0.000000 35 H 9.979579 7.856905 7.020262 4.186049 0.000000 36 H 8.635643 6.863088 4.858799 3.969499 5.130491 37 H 6.626122 9.746421 9.768504 4.951929 7.499817 38 H 4.586281 11.770463 11.275063 6.809484 8.467507 39 H 2.674206 14.048231 13.162643 8.982833 9.873157 40 H 2.674191 13.215148 11.196188 8.583231 8.042652 41 H 4.599868 10.737714 8.880600 6.245275 6.215777 42 H 11.057456 5.194264 2.568159 4.799963 6.248134 43 H 11.346099 4.809640 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626192 2.241149 0.000000 39 H 8.338173 4.694480 2.459336 0.000000 40 H 6.546305 6.338283 4.959182 4.301983 0.000000 41 H 4.127245 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482481 8.849651 10.700977 8.920944 43 H 3.241993 6.968885 8.559659 10.612460 9.504701 41 42 43 41 H 0.000000 42 H 6.565856 0.000000 43 H 7.118307 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965028258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2467 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3042 2898. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000143 -0.000000243 -0.000001072 2 9 0.000000320 0.000001460 -0.000000071 3 9 0.000000363 0.000001280 0.000001003 4 8 0.000000043 0.000000848 -0.000000781 5 1 0.000000143 0.000001269 -0.000000912 6 7 0.000000396 0.000002553 0.000000144 7 7 0.000000268 0.000001894 -0.000000531 8 7 0.000000191 0.000001625 -0.000000038 9 7 -0.000000162 -0.000000693 0.000000128 10 7 -0.000000466 -0.000003729 0.000000628 11 6 0.000000342 0.000002425 -0.000000382 12 6 0.000000305 0.000002007 0.000000376 13 6 0.000000157 0.000000966 -0.000000035 14 6 0.000000151 0.000000716 -0.000000257 15 6 0.000000273 0.000000847 0.000000280 16 6 0.000000041 0.000001044 -0.000000107 17 6 0.000000063 0.000001414 0.000000166 18 6 0.000000393 0.000001229 0.000000827 19 6 0.000000141 0.000001030 0.000001124 20 6 0.000000075 0.000001334 0.000000801 21 6 0.000000067 0.000000271 -0.000000019 22 6 -0.000000095 -0.000000213 -0.000000236 23 6 -0.000000185 -0.000000750 -0.000000965 24 6 -0.000000148 -0.000001061 -0.000000487 25 6 -0.000000265 -0.000001640 -0.000000209 26 6 -0.000000319 -0.000001997 -0.000000658 27 6 -0.000000431 -0.000002708 -0.000000414 28 6 -0.000000354 -0.000002744 0.000000170 29 6 -0.000000205 -0.000002231 0.000000520 30 6 -0.000000241 -0.000001826 0.000000375 31 6 -0.000000532 -0.000003139 0.000000676 32 1 0.000000368 0.000002816 -0.000000721 33 1 0.000000323 0.000001874 0.000000793 34 1 0.000000103 0.000000919 -0.000000569 35 1 0.000000249 0.000001103 0.000001062 36 1 0.000000058 0.000000082 0.000000466 37 1 -0.000000225 -0.000001004 -0.000001400 38 1 -0.000000369 -0.000001913 -0.000001054 39 1 -0.000000483 -0.000002872 -0.000000652 40 1 -0.000000272 -0.000002391 0.000001130 41 1 -0.000000175 -0.000001460 0.000000735 42 1 0.000000154 0.000000842 0.000000462 43 1 0.000000080 0.000000767 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000045 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= 1.64D-11 DEPred=-5.14D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.71359725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56597 0.43403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000003 0.000004 YES Predicted change in Energy=-1.472826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646335 5.301163 7.296632 2 9 0 -1.111853 7.921406 3.842690 3 9 0 3.888662 9.620262 3.883431 4 8 0 3.115078 5.624583 4.903700 5 1 0 3.257122 5.387646 3.965590 6 7 0 5.256359 7.457101 0.950229 7 7 0 4.349505 6.053186 2.457968 8 7 0 4.951254 7.088501 3.082104 9 7 0 2.054180 7.542692 8.479313 10 7 0 -0.390735 9.413261 15.446700 11 6 0 4.555724 6.320176 1.180938 12 6 0 5.483447 7.914716 2.169795 13 6 0 4.939472 7.173645 4.534502 14 6 0 3.539700 6.927064 5.063236 15 6 0 2.419464 8.005468 4.927337 16 6 0 1.063556 7.509373 4.595171 17 6 0 0.117144 8.360191 4.154966 18 6 0 0.345669 9.791515 4.256671 19 6 0 1.633312 10.180027 4.202784 20 6 0 2.658829 9.344519 4.365247 21 6 0 3.075374 7.577890 6.296565 22 6 0 2.296023 6.917899 7.364740 23 6 0 1.008640 5.522745 8.872129 24 6 0 1.323599 6.765068 9.351144 25 6 0 0.953260 7.318338 10.667590 26 6 0 0.296723 6.535735 11.627001 27 6 0 -0.052171 7.069658 12.857113 28 6 0 0.257855 8.404608 13.144285 29 6 0 0.916787 9.196105 12.197405 30 6 0 1.260010 8.651459 10.969022 31 6 0 -0.101446 8.963275 14.419637 32 1 0 4.187701 5.672909 0.398144 33 1 0 6.011191 8.818562 2.437656 34 1 0 0.834433 6.458571 4.722420 35 1 0 -0.485736 10.427489 4.555532 36 1 0 3.702610 8.371882 6.689582 37 1 0 0.444463 4.734119 9.347978 38 1 0 0.058134 5.498468 11.419033 39 1 0 -0.559763 6.460556 13.596400 40 1 0 1.154614 10.228792 12.426629 41 1 0 1.769807 9.255022 10.227729 42 1 0 5.325959 8.148617 4.820317 43 1 0 5.584709 6.391738 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138383 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826292 4.926264 4.195811 0.000000 5 H 3.701075 5.052028 4.280261 0.977940 0.000000 6 N 7.612960 7.009709 3.892754 4.855217 4.167971 7 N 5.593329 5.935834 3.868895 2.772925 1.977161 8 N 5.646176 6.167129 2.860251 2.972004 2.558034 9 N 2.567007 5.627207 5.366913 4.194002 5.144414 10 N 9.353215 11.721719 12.331475 11.738810 12.701509 11 C 6.848697 6.462994 4.317292 4.051947 3.210960 12 C 6.916541 6.804160 2.896338 4.281135 3.816737 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960918 1.379207 1.911670 15 C 3.677574 3.695095 2.419885 2.480535 2.911979 16 C 3.537473 2.338462 3.597728 2.802921 3.116060 17 C 4.643936 1.341820 3.985707 4.126956 4.327973 18 C 5.576410 2.406877 3.566712 5.044957 5.287282 19 C 5.777142 3.573089 2.345619 4.841382 5.065563 20 C 5.095772 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865426 3.264344 2.399387 3.203693 22 C 1.743722 5.002547 4.686019 2.898316 3.849624 23 C 1.714043 5.961989 7.069036 4.493982 5.398893 24 C 2.543265 6.132831 6.680387 4.928475 5.885576 25 C 3.989074 7.155952 7.742109 6.384724 7.345214 26 C 4.700821 8.031168 9.076299 7.346843 8.293328 27 C 6.077125 9.116371 10.127325 8.681963 9.635340 28 C 6.764193 9.414311 10.021178 9.154207 10.116626 29 C 6.302412 8.691461 8.839350 8.413465 9.367193 30 C 4.985999 7.546080 7.619317 7.027901 7.980539 31 C 8.197744 10.676058 11.285576 10.585176 11.547822 32 H 7.361105 6.708644 5.274300 4.631727 3.697840 33 H 7.418471 7.315515 2.690375 4.966925 4.657323 34 H 2.936894 2.588790 4.475322 2.435106 2.754832 35 H 6.191815 2.679668 4.498744 6.012902 6.305319 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260867 6.108048 38 H 4.422161 8.039930 9.404650 7.197943 8.111697 39 H 6.774817 9.877942 11.140646 9.474510 10.415002 40 H 7.130231 9.173053 8.990637 9.035299 9.972283 41 H 4.923371 7.131004 6.698736 6.582943 7.508868 42 H 5.270651 6.515581 2.260380 3.356441 3.554378 43 H 4.715430 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613905 6.142409 0.000000 10 N 15.680047 14.229095 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595474 13 C 3.609401 2.432177 1.454939 4.901289 12.349212 14 C 4.488282 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692458 3.264302 3.600573 10.978893 16 C 5.555891 4.181576 4.192934 4.008616 11.112850 17 C 6.123515 5.110279 5.112421 4.808367 11.352100 18 C 6.363719 5.765512 5.467842 5.080051 11.220611 19 C 5.578522 5.239551 4.671423 5.041960 11.450343 20 C 4.687414 4.162808 3.462843 4.531856 11.493614 21 C 5.775343 4.322379 3.753823 2.410076 9.955274 22 C 7.085215 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251497 7.177756 2.308168 7.766554 24 C 9.301660 7.561664 7.250196 1.377874 6.863503 25 C 10.628406 8.974017 8.577667 2.459861 5.388406 26 C 11.808486 10.036386 9.746048 3.743067 4.831445 27 C 13.042411 11.337997 10.981139 4.881148 3.508998 28 C 13.212790 11.681959 11.180681 5.072637 2.595990 29 C 12.180106 10.794356 10.188602 4.225121 3.509229 30 C 10.852350 9.419875 8.847123 2.838789 4.832691 31 C 14.573934 13.090496 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168221 33 H 2.153088 3.226285 2.128824 7.333990 14.511153 34 H 5.897449 4.200930 4.476121 4.096016 11.191131 35 H 7.402234 6.849369 6.548335 5.492657 10.938703 36 H 6.015906 4.868407 4.027415 2.570606 9.722503 37 H 10.054409 8.028794 8.069415 3.351693 7.732162 38 H 11.851314 9.951094 9.796694 4.099391 5.634642 39 H 13.955142 12.179143 11.887642 5.847076 3.488646 40 H 12.498573 11.270191 10.563903 4.858565 3.489129 41 H 10.072764 8.790665 8.116364 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132598 43 H 4.146392 2.796502 2.086430 5.127198 12.455658 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630262 4.123138 2.682664 1.560882 0.000000 16 C 5.026571 5.057884 3.890901 2.586398 1.481530 17 C 5.719047 5.739038 4.980641 3.820039 2.454194 18 C 6.263776 5.854416 5.294663 4.365485 2.817868 19 C 5.707057 4.907975 4.480966 3.867358 2.423163 20 C 4.783794 3.852637 3.153200 2.665936 1.471835 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507181 8.406349 6.082098 4.783935 4.869879 24 C 8.797547 8.378413 6.036680 4.829441 4.723302 25 C 10.196600 9.648357 7.316118 6.184784 5.964261 26 C 11.282987 10.873934 8.500916 7.331647 7.179947 27 C 12.574876 12.065486 9.705316 8.582912 8.358592 28 C 12.881701 12.164960 9.877306 8.846299 8.505887 29 C 11.953049 11.092759 8.887768 7.932502 7.518613 30 C 10.587880 9.788085 7.558136 6.561161 6.185757 31 C 14.280699 13.503671 11.239640 10.244332 9.867934 32 H 1.080353 3.137420 4.463948 4.874002 5.392688 33 H 3.152722 1.080370 2.872472 4.071818 4.445237 34 H 5.138994 5.499962 4.171089 2.766606 2.224232 35 H 7.326270 6.901950 6.326201 5.358627 3.800607 36 H 5.939905 4.879432 2.758617 2.181523 2.210482 37 H 9.280011 9.329194 7.023243 5.722631 5.843323 38 H 11.212588 10.991846 8.604095 7.386362 7.348677 39 H 13.428761 13.007777 10.623939 9.478297 9.295978 40 H 12.381858 11.370857 9.270638 8.414844 7.923534 41 H 9.910555 8.973174 6.840449 5.934973 5.484304 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063569 3.637936 2.650373 22 C 3.088580 4.138885 4.660648 4.591147 3.875186 23 C 4.716150 5.576512 6.321738 6.624444 6.135231 24 C 4.820881 5.567785 6.005779 6.185748 5.770232 25 C 6.076424 6.648220 6.898235 7.102496 6.836220 26 C 7.140212 7.693646 8.057559 8.377728 8.136454 27 C 8.348525 8.798949 9.029639 9.349474 9.199799 28 C 8.633536 8.990531 8.995605 9.219243 9.149843 29 C 7.788489 8.125208 7.983479 8.086747 8.024926 30 C 6.478343 6.915370 6.869600 6.946787 6.785785 31 C 9.999559 10.284695 10.206457 10.434268 10.433370 32 H 5.545081 6.156674 6.827324 6.427620 5.617479 33 H 5.554092 6.156221 6.029394 4.912748 3.902636 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727277 37 H 5.538455 6.342153 7.176936 7.585795 7.140505 38 H 7.184686 7.807664 8.355379 8.744852 8.444621 39 H 9.206373 9.654403 9.957190 10.338475 10.192682 40 H 8.290673 8.543326 8.221545 8.237909 8.248059 41 H 5.939006 6.356923 6.161942 6.097067 5.930183 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488299 5.517895 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297428 7.325429 9.051928 9.463198 10.891767 33 H 5.004944 6.456868 8.791494 8.601551 9.775743 34 H 2.958483 3.054355 4.257488 4.664581 6.008192 35 H 4.881897 5.286498 6.702438 6.299597 7.006767 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043132 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348501 43 H 3.087604 4.117347 6.093126 6.141648 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915176 13.234551 13.615065 12.741050 11.366029 33 H 11.059408 12.181466 12.161585 11.015815 9.766568 34 H 6.925917 8.205652 8.662986 7.960922 6.633997 35 H 8.109480 8.965448 8.855036 7.866486 6.880027 36 H 6.272926 7.337071 7.316461 6.227059 4.935389 37 H 2.908881 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615425 9.730289 9.748829 8.657913 7.388597 43 H 8.523308 9.739211 9.983617 9.070097 7.753123 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451882 4.168915 0.000000 34 H 10.059097 5.528204 6.130948 0.000000 35 H 9.979587 7.856903 7.020265 4.186049 0.000000 36 H 8.635643 6.863087 4.858801 3.969500 5.130491 37 H 6.626122 9.746420 9.768505 4.951929 7.499818 38 H 4.586281 11.770462 11.275063 6.809484 8.467509 39 H 2.674206 14.048230 13.162644 8.982834 9.873162 40 H 2.674191 13.215148 11.196190 8.583235 8.042661 41 H 4.599868 10.737714 8.880601 6.245278 6.215784 42 H 11.057455 5.194264 2.568160 4.799963 6.248134 43 H 11.346096 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626192 2.241149 0.000000 39 H 8.338173 4.694480 2.459336 0.000000 40 H 6.546305 6.338283 4.959182 4.301983 0.000000 41 H 4.127245 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849651 10.700977 8.920943 43 H 3.241992 6.968884 8.559658 10.612458 9.504699 41 42 43 41 H 0.000000 42 H 6.565855 0.000000 43 H 7.118304 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964192268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2032 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000000174 -0.000001035 2 9 0.000000212 0.000001478 -0.000000017 3 9 0.000000264 0.000001290 0.000001027 4 8 0.000000060 0.000000863 -0.000000825 5 1 0.000000109 0.000001271 -0.000000912 6 7 0.000000278 0.000002610 0.000000137 7 7 0.000000369 0.000001831 -0.000000546 8 7 0.000000268 0.000001584 -0.000000036 9 7 -0.000000107 -0.000000717 -0.000000020 10 7 -0.000000583 -0.000003641 0.000000580 11 6 0.000000321 0.000002476 -0.000000397 12 6 0.000000274 0.000002017 0.000000366 13 6 0.000000150 0.000000951 -0.000000017 14 6 0.000000121 0.000000773 -0.000000177 15 6 0.000000152 0.000000886 0.000000153 16 6 0.000000166 0.000001032 -0.000000140 17 6 0.000000142 0.000001329 0.000000181 18 6 0.000000247 0.000001190 0.000000881 19 6 0.000000332 0.000001253 0.000001158 20 6 0.000000140 0.000001085 0.000000768 21 6 0.000000075 0.000000219 0.000000065 22 6 -0.000000031 -0.000000188 -0.000000295 23 6 -0.000000191 -0.000000825 -0.000000978 24 6 -0.000000167 -0.000001042 -0.000000427 25 6 -0.000000236 -0.000001627 -0.000000180 26 6 -0.000000284 -0.000002027 -0.000000588 27 6 -0.000000410 -0.000002605 -0.000000376 28 6 -0.000000384 -0.000002715 0.000000191 29 6 -0.000000312 -0.000002261 0.000000585 30 6 -0.000000243 -0.000001810 0.000000402 31 6 -0.000000417 -0.000003271 0.000000563 32 1 0.000000374 0.000002818 -0.000000716 33 1 0.000000318 0.000001873 0.000000797 34 1 0.000000109 0.000001000 -0.000000587 35 1 0.000000238 0.000001121 0.000001096 36 1 0.000000039 0.000000050 0.000000445 37 1 -0.000000252 -0.000001024 -0.000001378 38 1 -0.000000342 -0.000001934 -0.000001046 39 1 -0.000000471 -0.000002869 -0.000000666 40 1 -0.000000303 -0.000002402 0.000001102 41 1 -0.000000171 -0.000001453 0.000000714 42 1 0.000000155 0.000000826 0.000000461 43 1 0.000000096 0.000000758 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000072 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -3.41D-11 DEPred=-1.47D-12 R= 2.32D+01 Trust test= 2.32D+01 RLast= 7.05D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.40161419D-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: 0.34863 0.65137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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0.00000 0.01191 D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00538 0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000007 0.000004 NO Predicted change in Energy=-5.451501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646327 5.301164 7.296629 2 9 0 -1.111849 7.921406 3.842679 3 9 0 3.888667 9.620265 3.883443 4 8 0 3.115077 5.624583 4.903699 5 1 0 3.257127 5.387644 3.965590 6 7 0 5.256346 7.457106 0.950230 7 7 0 4.349518 6.053177 2.457971 8 7 0 4.951254 7.088501 3.082106 9 7 0 2.054181 7.542690 8.479314 10 7 0 -0.390732 9.413263 15.446701 11 6 0 4.555729 6.320171 1.180940 12 6 0 5.483431 7.914724 2.169795 13 6 0 4.939472 7.173644 4.534503 14 6 0 3.539700 6.927063 5.063237 15 6 0 2.419464 8.005469 4.927338 16 6 0 1.063557 7.509374 4.595168 17 6 0 0.117147 8.360191 4.154959 18 6 0 0.345671 9.791515 4.256664 19 6 0 1.633314 10.180028 4.202783 20 6 0 2.658830 9.344520 4.365250 21 6 0 3.075373 7.577889 6.296566 22 6 0 2.296022 6.917898 7.364740 23 6 0 1.008634 5.522747 8.872127 24 6 0 1.323599 6.765067 9.351145 25 6 0 0.953261 7.318337 10.667592 26 6 0 0.296724 6.535735 11.627002 27 6 0 -0.052170 7.069658 12.857114 28 6 0 0.257857 8.404607 13.144287 29 6 0 0.916791 9.196104 12.197406 30 6 0 1.260013 8.651457 10.969024 31 6 0 -0.101443 8.963276 14.419638 32 1 0 4.187714 5.672899 0.398147 33 1 0 6.011163 8.818577 2.437655 34 1 0 0.834433 6.458572 4.722416 35 1 0 -0.485736 10.427489 4.555521 36 1 0 3.702609 8.371880 6.689584 37 1 0 0.444454 4.734122 9.347975 38 1 0 0.058134 5.498467 11.419035 39 1 0 -0.559763 6.460556 13.596401 40 1 0 1.154619 10.228791 12.426630 41 1 0 1.769810 9.255020 10.227730 42 1 0 5.325960 8.148615 4.820319 43 1 0 5.584709 6.391736 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944120 5.281377 0.000000 4 O 2.826294 4.926263 4.195812 0.000000 5 H 3.701078 5.052029 4.280265 0.977940 0.000000 6 N 7.612956 7.009689 3.892755 4.855213 4.167967 7 N 5.593334 5.935842 3.868911 2.772927 1.977162 8 N 5.646178 6.167124 2.860256 2.972003 2.558032 9 N 2.567007 5.627216 5.366907 4.194003 5.144415 10 N 9.353215 11.721730 12.331465 11.738811 12.701511 11 C 6.848697 6.462991 4.317305 4.051945 3.210958 12 C 6.916538 6.804139 2.896331 4.281131 3.816733 13 C 4.688318 6.136469 2.741172 2.421634 2.518679 14 C 3.349097 4.910742 2.960917 1.379207 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911982 16 C 3.537471 2.338462 3.597730 2.802920 3.116063 17 C 4.643935 1.341820 3.985708 4.126955 4.327976 18 C 5.576409 2.406877 3.566712 5.044956 5.287284 19 C 5.777142 3.573090 2.345619 4.841383 5.065567 20 C 5.095770 4.064032 1.349323 3.786294 4.021760 21 C 2.868061 4.865428 3.264339 2.399387 3.203693 22 C 1.743723 5.002551 4.686015 2.898316 3.849626 23 C 1.714043 5.961993 7.069032 4.493984 5.398896 24 C 2.543265 6.132839 6.680381 4.928476 5.885578 25 C 3.989074 7.155962 7.742102 6.384724 7.345216 26 C 4.700821 8.031179 9.076292 7.346844 8.293330 27 C 6.077125 9.116383 10.127318 8.681964 9.635342 28 C 6.764193 9.414323 10.021169 9.154208 10.116628 29 C 6.302412 8.691473 8.839340 8.413465 9.367195 30 C 4.985998 7.546091 7.619308 7.027901 7.980540 31 C 8.197744 10.676069 11.285566 10.585176 11.547824 32 H 7.361107 6.708647 5.274317 4.631726 3.697839 33 H 7.418465 7.315485 2.690353 4.966920 4.657318 34 H 2.936893 2.588790 4.475324 2.435106 2.754835 35 H 6.191815 2.679667 4.498744 6.012902 6.305321 36 H 3.745143 5.611310 3.076931 3.328997 4.065004 37 H 2.444188 6.548980 8.099266 5.260869 6.108051 38 H 4.422162 8.039941 9.404644 7.197944 8.111700 39 H 6.774817 9.877954 11.140639 9.474511 10.415004 40 H 7.130230 9.173064 8.990626 9.035298 9.972283 41 H 4.923370 7.131014 6.698726 6.582942 7.508869 42 H 5.270653 6.515581 2.260377 3.356441 3.554377 43 H 4.715434 6.956763 3.797976 2.586353 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613910 6.142408 0.000000 10 N 15.680041 14.229099 13.668378 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190842 14.595466 13 C 3.609401 2.432176 1.454939 4.901289 12.349211 14 C 4.488278 2.864768 2.437915 3.775626 11.377425 15 C 4.915891 3.692469 3.264302 3.600574 10.978893 16 C 5.555878 4.181586 4.192932 4.008620 11.112853 17 C 6.123497 5.110289 5.112417 4.808374 11.352107 18 C 6.363701 5.765523 5.467839 5.080058 11.220618 19 C 5.578509 5.239564 4.671422 5.041964 11.450344 20 C 4.687407 4.162821 3.462844 4.531856 11.493611 21 C 5.775339 4.322384 3.753822 2.410075 9.955273 22 C 7.085210 5.388968 5.041857 1.300434 8.874885 23 C 9.194632 7.251501 7.177756 2.308168 7.766554 24 C 9.301655 7.561668 7.250196 1.377874 6.863503 25 C 10.628401 8.974022 8.577667 2.459861 5.388406 26 C 11.808481 10.036391 9.746048 3.743067 4.831445 27 C 13.042406 11.338002 10.981138 4.881148 3.508998 28 C 13.212784 11.681963 11.180680 5.072637 2.595990 29 C 12.180099 10.794360 10.188601 4.225120 3.509229 30 C 10.852344 9.419879 8.847122 2.838788 4.832691 31 C 14.573928 13.090501 12.553253 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168224 33 H 2.153088 3.226285 2.128824 7.333979 14.511140 34 H 5.897438 4.200938 4.476119 4.096020 11.191135 35 H 7.402216 6.849380 6.548332 5.492668 10.938715 36 H 6.015903 4.868411 4.027415 2.570605 9.722501 37 H 10.054406 8.028798 8.069416 3.351693 7.732163 38 H 11.851310 9.951098 9.796694 4.099391 5.634643 39 H 13.955138 12.179147 11.887642 5.847076 3.488647 40 H 12.498566 11.270195 10.563901 4.858565 3.489129 41 H 10.072757 8.790669 8.116363 2.463717 5.650720 42 H 3.932000 3.305298 2.070177 4.945698 12.132596 43 H 4.146395 2.796495 2.086430 5.127198 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622923 1.516484 0.000000 15 C 4.630265 4.123126 2.682665 1.560883 0.000000 16 C 5.026572 5.057868 3.890901 2.586398 1.481530 17 C 5.719046 5.739018 4.980640 3.820039 2.454193 18 C 6.263777 5.854395 5.294662 4.365485 2.817868 19 C 5.707061 4.907957 4.480967 3.867359 2.423164 20 C 4.783800 3.852624 3.153201 2.665936 1.471835 21 C 5.472014 4.789827 2.596756 1.469787 1.577284 22 C 6.610820 6.175816 3.881169 2.616054 2.671886 23 C 8.507181 8.406344 6.082099 4.783936 4.869878 24 C 8.797548 8.378407 6.036681 4.829441 4.723302 25 C 10.196601 9.648350 7.316118 6.184784 5.964261 26 C 11.282988 10.873928 8.500916 7.331647 7.179947 27 C 12.574876 12.065480 9.705316 8.582913 8.358593 28 C 12.881702 12.164953 9.877305 8.846298 8.505886 29 C 11.953050 11.092751 8.887766 7.932501 7.518612 30 C 10.587881 9.788077 7.558135 6.561160 6.185757 31 C 14.280699 13.503663 11.239639 10.244331 9.867934 32 H 1.080353 3.137420 4.463947 4.874004 5.392695 33 H 3.152722 1.080370 2.872473 4.071810 4.445219 34 H 5.138994 5.499949 4.171089 2.766607 2.224232 35 H 7.326270 6.901930 6.326202 5.358628 3.800608 36 H 5.939906 4.879427 2.758617 2.181522 2.210481 37 H 9.280011 9.329191 7.023245 5.722633 5.843322 38 H 11.212589 10.991842 8.604095 7.386363 7.348678 39 H 13.428762 13.007772 10.623939 9.478297 9.295978 40 H 12.381858 11.370848 9.270637 8.414843 7.923533 41 H 9.910555 8.973165 6.840447 5.934972 5.484304 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901810 3.166331 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734914 4.063571 3.637938 2.650372 22 C 3.088582 4.138889 4.660652 4.591149 3.875185 23 C 4.716151 5.576515 6.321740 6.624445 6.135229 24 C 4.820884 5.567791 6.005785 6.185751 5.770231 25 C 6.076428 6.648228 6.898243 7.102499 6.836219 26 C 7.140216 7.693655 8.057566 8.377731 8.136452 27 C 8.348530 8.798958 9.029647 9.349477 9.199797 28 C 8.633540 8.990539 8.995613 9.219246 9.149841 29 C 7.788493 8.125216 7.983487 8.086749 8.024923 30 C 6.478347 6.915378 6.869608 6.946790 6.785782 31 C 9.999563 10.284703 10.206464 10.434270 10.433368 32 H 5.545086 6.156679 6.827330 6.427630 5.617490 33 H 5.554069 6.156191 6.029362 4.912717 3.902612 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382179 3.706151 2.727275 37 H 5.538455 6.342155 7.176937 7.585795 7.140502 38 H 7.184690 7.807672 8.355386 8.744855 8.444620 39 H 9.206377 9.654411 9.957197 10.338478 10.192680 40 H 8.290676 8.543334 8.221554 8.237912 8.248056 41 H 5.939009 6.356931 6.161950 6.097070 5.930180 42 H 4.315947 5.255398 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207700 4.267531 2.792416 29 C 6.488298 5.517895 4.955751 3.765188 2.422328 30 C 5.126397 4.131513 3.774784 2.485969 1.400774 31 C 8.831521 7.726771 6.621509 5.705479 4.230375 32 H 6.297431 7.325431 9.051930 9.463200 10.891770 33 H 5.004934 6.456859 8.791486 8.601541 9.775733 34 H 2.958484 3.054357 4.257489 4.664585 6.008196 35 H 4.881901 5.286503 6.702442 6.299606 7.006779 36 H 1.085501 2.132696 4.487601 3.914773 4.949082 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718599 2.735296 2.162833 39 H 8.231053 6.870100 5.065385 4.654243 3.406311 40 H 6.949408 6.155286 5.899377 4.635143 3.406685 41 H 4.468928 3.733062 4.043132 2.677195 2.147317 42 H 2.751395 4.143582 6.477009 6.201732 7.348500 43 H 3.087605 4.117348 6.093129 6.141649 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915178 13.234554 13.615068 12.741053 11.366032 33 H 11.059398 12.181456 12.161573 11.015802 9.766555 34 H 6.925921 8.205657 8.662990 7.960926 6.634001 35 H 8.109491 8.965460 8.855048 7.866499 6.880040 36 H 6.272925 7.337069 7.316460 6.227057 4.935387 37 H 2.908882 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615424 9.730288 9.748827 8.657911 7.388595 43 H 8.523308 9.739211 9.983617 9.070096 7.753122 31 32 33 34 35 31 C 0.000000 32 H 15.027496 0.000000 33 H 13.451870 4.168915 0.000000 34 H 10.059101 5.528208 6.130930 0.000000 35 H 9.979599 7.856909 7.020232 4.186049 0.000000 36 H 8.635641 6.863090 4.858792 3.969500 5.130496 37 H 6.626123 9.746421 9.768498 4.951929 7.499820 38 H 4.586282 11.770464 11.275055 6.809489 8.467519 39 H 2.674206 14.048233 13.162635 8.982839 9.873174 40 H 2.674191 13.215151 11.196176 8.583238 8.042674 41 H 4.599868 10.737717 8.880588 6.245281 6.215797 42 H 11.057454 5.194265 2.568159 4.799963 6.248135 43 H 11.346096 4.809636 3.514670 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626191 2.241150 0.000000 39 H 8.338172 4.694481 2.459337 0.000000 40 H 6.546303 6.338283 4.959182 4.301983 0.000000 41 H 4.127243 4.792604 4.296595 4.958213 2.482307 42 H 2.485813 7.482482 8.849651 10.700976 8.920941 43 H 3.241994 6.968887 8.559658 10.612458 9.504697 41 42 43 41 H 0.000000 42 H 6.565853 0.000000 43 H 7.118303 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277747 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963614748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2450 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2756 1237. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000022 -0.000000044 -0.000001057 2 9 0.000000172 0.000001459 -0.000000083 3 9 0.000000168 0.000001275 0.000001011 4 8 0.000000103 0.000000900 -0.000000796 5 1 0.000000123 0.000001270 -0.000000874 6 7 0.000000415 0.000002499 0.000000170 7 7 0.000000178 0.000001944 -0.000000559 8 7 0.000000236 0.000001613 -0.000000018 9 7 -0.000000039 -0.000000690 -0.000000197 10 7 -0.000000502 -0.000003708 0.000000675 11 6 0.000000344 0.000002464 -0.000000443 12 6 0.000000363 0.000002000 0.000000324 13 6 0.000000137 0.000001005 0.000000057 14 6 -0.000000040 0.000000695 -0.000000115 15 6 0.000000183 0.000001022 0.000000124 16 6 0.000000234 0.000001054 -0.000000086 17 6 0.000000214 0.000001182 0.000000239 18 6 0.000000134 0.000001220 0.000000853 19 6 0.000000386 0.000001295 0.000001095 20 6 0.000000268 0.000000944 0.000000843 21 6 0.000000031 0.000000224 0.000000072 22 6 0.000000001 -0.000000182 -0.000000362 23 6 -0.000000213 -0.000000907 -0.000000974 24 6 -0.000000247 -0.000001099 -0.000000368 25 6 -0.000000265 -0.000001636 -0.000000178 26 6 -0.000000390 -0.000002052 -0.000000512 27 6 -0.000000383 -0.000002446 -0.000000348 28 6 -0.000000405 -0.000002684 0.000000297 29 6 -0.000000351 -0.000002367 0.000000715 30 6 -0.000000223 -0.000001652 0.000000473 31 6 -0.000000388 -0.000003322 0.000000228 32 1 0.000000357 0.000002826 -0.000000714 33 1 0.000000334 0.000001850 0.000000798 34 1 0.000000116 0.000001066 -0.000000598 35 1 0.000000218 0.000001139 0.000001095 36 1 0.000000012 0.000000007 0.000000439 37 1 -0.000000254 -0.000001043 -0.000001354 38 1 -0.000000355 -0.000001950 -0.000001076 39 1 -0.000000458 -0.000002877 -0.000000699 40 1 -0.000000279 -0.000002432 0.000001086 41 1 -0.000000162 -0.000001455 0.000000705 42 1 0.000000165 0.000000814 0.000000444 43 1 0.000000090 0.000000779 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000042 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= -8.64D-12 DEPred=-5.45D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.69968739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.01288 -0.01288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 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3.06664 D55 -2.48408 0.00000 -0.00000 0.00001 0.00001 -2.48407 D56 0.52023 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22963 0.00000 -0.00000 0.00001 0.00001 1.22964 D58 -2.04924 0.00000 -0.00000 0.00001 0.00000 -2.04924 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03009 D63 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 0.00000 0.00000 0.50813 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 -0.00000 0.00001 0.00001 -0.11292 D76 3.01542 0.00000 -0.00000 0.00001 0.00001 3.01543 D77 1.20662 -0.00000 -0.00000 0.00001 0.00001 1.20663 D78 -1.94821 -0.00000 -0.00000 0.00000 0.00000 -1.94821 D79 -2.73021 0.00000 -0.00000 0.00001 0.00001 -2.73020 D80 0.39815 0.00000 -0.00000 0.00001 0.00001 0.39816 D81 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 0.00000 -0.00000 0.00000 0.00000 0.00325 D85 -3.05910 0.00000 0.00000 0.00000 0.00000 -3.05910 D86 0.08380 0.00000 0.00000 0.00000 0.00000 0.08380 D87 0.08874 -0.00000 0.00000 0.00000 0.00000 0.08874 D88 -3.05154 -0.00000 0.00000 0.00000 0.00000 -3.05154 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.664152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646340 5.301161 7.296633 2 9 0 -1.111852 7.921410 3.842697 3 9 0 3.888664 9.620261 3.883430 4 8 0 3.115078 5.624582 4.903700 5 1 0 3.257120 5.387646 3.965589 6 7 0 5.256357 7.457100 0.950228 7 7 0 4.349499 6.053188 2.457966 8 7 0 4.951252 7.088500 3.082103 9 7 0 2.054182 7.542691 8.479313 10 7 0 -0.390743 9.413263 15.446697 11 6 0 4.555719 6.320178 1.180935 12 6 0 5.483447 7.914714 2.169793 13 6 0 4.939472 7.173643 4.534500 14 6 0 3.539701 6.927062 5.063236 15 6 0 2.419467 8.005468 4.927339 16 6 0 1.063557 7.509375 4.595174 17 6 0 0.117145 8.360194 4.154970 18 6 0 0.345672 9.791517 4.256676 19 6 0 1.633315 10.180028 4.202787 20 6 0 2.658831 9.344519 4.365248 21 6 0 3.075377 7.577889 6.296565 22 6 0 2.296026 6.917898 7.364740 23 6 0 1.008644 5.522744 8.872130 24 6 0 1.323602 6.765067 9.351145 25 6 0 0.953261 7.318338 10.667590 26 6 0 0.296728 6.535733 11.627002 27 6 0 -0.052169 7.069657 12.857113 28 6 0 0.257851 8.404608 13.144283 29 6 0 0.916779 9.196107 12.197402 30 6 0 1.260005 8.651461 10.969020 31 6 0 -0.101452 8.963276 14.419633 32 1 0 4.187693 5.672913 0.398141 33 1 0 6.011195 8.818558 2.437655 34 1 0 0.834433 6.458573 4.722423 35 1 0 -0.485733 10.427492 4.555537 36 1 0 3.702615 8.371880 6.689583 37 1 0 0.444467 4.734118 9.347979 38 1 0 0.058144 5.498464 11.419037 39 1 0 -0.559758 6.460553 13.596402 40 1 0 1.154601 10.228796 12.426624 41 1 0 1.769798 9.255025 10.227726 42 1 0 5.325961 8.148614 4.820316 43 1 0 5.584709 6.391735 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701073 5.052027 4.280260 0.977940 0.000000 6 N 7.612960 7.009711 3.892753 4.855218 4.167972 7 N 5.593328 5.935832 3.868893 2.772926 1.977162 8 N 5.646175 6.167129 2.860250 2.972005 2.558034 9 N 2.567007 5.627203 5.366913 4.194002 5.144413 10 N 9.353214 11.721708 12.331476 11.738810 12.701508 11 C 6.848696 6.462993 4.317289 4.051947 3.210961 12 C 6.916541 6.804162 2.896338 4.281136 3.816738 13 C 4.688314 6.136471 2.741173 2.421634 2.518681 14 C 3.349094 4.910742 2.960918 1.379207 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911978 16 C 3.537474 2.338462 3.597728 2.802921 3.116059 17 C 4.643938 1.341820 3.985707 4.126956 4.327972 18 C 5.576412 2.406877 3.566712 5.044957 5.287281 19 C 5.777144 3.573089 2.345619 4.841382 5.065563 20 C 5.095772 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865426 3.264344 2.399387 3.203692 22 C 1.743722 5.002546 4.686019 2.898315 3.849623 23 C 1.714043 5.961988 7.069037 4.493981 5.398892 24 C 2.543265 6.132827 6.680387 4.928474 5.885575 25 C 3.989074 7.155946 7.742110 6.384723 7.345213 26 C 4.700821 8.031165 9.076300 7.346842 8.293327 27 C 6.077125 9.116366 10.127326 8.681963 9.635339 28 C 6.764193 9.414302 10.021178 9.154207 10.116625 29 C 6.302412 8.691450 8.839351 8.413465 9.367193 30 C 4.985999 7.546070 7.619317 7.027901 7.980538 31 C 8.197744 10.676047 11.285576 10.585175 11.547821 32 H 7.361105 6.708642 5.274298 4.631727 3.697841 33 H 7.418471 7.315519 2.690377 4.966926 4.657324 34 H 2.936895 2.588790 4.475322 2.435106 2.754831 35 H 6.191818 2.679668 4.498744 6.012903 6.305318 36 H 3.745142 5.611308 3.076940 3.328997 4.065004 37 H 2.444189 6.548977 8.099270 5.260866 6.108047 38 H 4.422161 8.039931 9.404651 7.197941 8.111696 39 H 6.774817 9.877939 11.140647 9.474509 10.415000 40 H 7.130231 9.173039 8.990638 9.035299 9.972283 41 H 4.923371 7.130991 6.698736 6.582943 7.508868 42 H 5.270650 6.515582 2.260381 3.356441 3.554379 43 H 4.715428 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142409 0.000000 10 N 15.680048 14.229095 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190849 14.595476 13 C 3.609401 2.432177 1.454939 4.901290 12.349215 14 C 4.488283 2.864763 2.437915 3.775626 11.377426 15 C 4.915899 3.692456 3.264302 3.600572 10.978891 16 C 5.555892 4.181574 4.192934 4.008613 11.112844 17 C 6.123516 5.110276 5.112420 4.808363 11.352092 18 C 6.363719 5.765509 5.467842 5.080048 11.220604 19 C 5.578522 5.239549 4.671422 5.041958 11.450338 20 C 4.687414 4.162805 3.462842 4.531855 11.493612 21 C 5.775343 4.322378 3.753822 2.410076 9.955274 22 C 7.085215 5.388962 5.041856 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308169 7.766553 24 C 9.301660 7.561663 7.250196 1.377874 6.863503 25 C 10.628406 8.974017 8.577668 2.459861 5.388405 26 C 11.808486 10.036386 9.746048 3.743068 4.831445 27 C 13.042411 11.337997 10.981139 4.881148 3.508997 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180107 10.794356 10.188604 4.225121 3.509229 30 C 10.852351 9.419875 8.847125 2.838790 4.832691 31 C 14.573935 13.090496 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168219 33 H 2.153088 3.226285 2.128824 7.333991 14.511156 34 H 5.897450 4.200928 4.476121 4.096013 11.191125 35 H 7.402235 6.849366 6.548334 5.492655 10.938694 36 H 6.015907 4.868406 4.027415 2.570607 9.722505 37 H 10.054409 8.028793 8.069414 3.351693 7.732162 38 H 11.851313 9.951093 9.796693 4.099391 5.634642 39 H 13.955143 12.179142 11.887642 5.847076 3.488646 40 H 12.498574 11.270192 10.563905 4.858566 3.489129 41 H 10.072765 8.790665 8.116367 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945700 12.132601 43 H 4.146391 2.796503 2.086430 5.127200 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682663 1.560882 0.000000 16 C 5.026570 5.057885 3.890901 2.586398 1.481530 17 C 5.719046 5.739040 4.980641 3.820039 2.454194 18 C 6.263774 5.854417 5.294662 4.365485 2.817868 19 C 5.707055 4.907976 4.480966 3.867359 2.423163 20 C 4.783792 3.852638 3.153200 2.665935 1.471834 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507180 8.406349 6.082097 4.783935 4.869879 24 C 8.797547 8.378413 6.036681 4.829441 4.723301 25 C 10.196600 9.648358 7.316120 6.184784 5.964260 26 C 11.282986 10.873934 8.500917 7.331646 7.179946 27 C 12.574875 12.065487 9.705317 8.582912 8.358592 28 C 12.881701 12.164962 9.877308 8.846299 8.505885 29 C 11.953049 11.092761 8.887771 7.932503 7.518611 30 C 10.587880 9.788087 7.558139 6.561162 6.185755 31 C 14.280698 13.503672 11.239642 10.244332 9.867932 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071820 4.445239 34 H 5.138994 5.499964 4.171089 2.766606 2.224232 35 H 7.326268 6.901952 6.326201 5.358627 3.800608 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023242 5.722631 5.843323 38 H 11.212587 10.991846 8.604094 7.386361 7.348677 39 H 13.428760 13.007778 10.623939 9.478296 9.295977 40 H 12.381858 11.370860 9.270643 8.414845 7.923531 41 H 9.910555 8.973176 6.840453 5.934974 5.484302 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063568 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576511 6.321738 6.624445 6.135231 24 C 4.820878 5.567782 6.005777 6.185747 5.770232 25 C 6.076421 6.648215 6.898232 7.102494 6.836219 26 C 7.140210 7.693644 8.057557 8.377727 8.136453 27 C 8.348523 8.798946 9.029636 9.349472 9.199798 28 C 8.633532 8.990524 8.995599 9.219239 9.149841 29 C 7.788483 8.125199 7.983471 8.086741 8.024923 30 C 6.478337 6.915362 6.869592 6.946782 6.785782 31 C 9.999553 10.284688 10.206449 10.434263 10.433368 32 H 5.545079 6.156672 6.827321 6.427617 5.617477 33 H 5.554095 6.156224 6.029398 4.912751 3.902639 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477799 4.390898 4.382176 3.706150 2.727277 37 H 5.538454 6.342153 7.176936 7.585796 7.140505 38 H 7.184686 7.807665 8.355381 8.744853 8.444622 39 H 9.206371 9.654401 9.957188 10.338474 10.192682 40 H 8.290666 8.543315 8.221535 8.237902 8.248056 41 H 5.938998 6.356913 6.161931 6.097060 5.930180 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131515 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325428 9.051927 9.463197 10.891766 33 H 5.004946 6.456869 8.791494 8.601552 9.775745 34 H 2.958483 3.054353 4.257486 4.664578 6.008188 35 H 4.881897 5.286497 6.702439 6.299595 7.006763 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899378 4.635143 3.406685 41 H 4.468931 3.733064 4.043132 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117348 6.093126 6.141649 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915175 13.234550 13.615064 12.741049 11.366027 33 H 11.059409 12.181468 12.161588 11.015819 9.766571 34 H 6.925915 8.205649 8.662981 7.960916 6.633991 35 H 8.109478 8.965445 8.855029 7.866475 6.880018 36 H 6.272927 7.337071 7.316463 6.227062 4.935391 37 H 2.908881 4.244456 5.283867 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615425 9.730290 9.748831 8.657917 7.388600 43 H 8.523309 9.739213 9.983621 9.070103 7.753128 31 32 33 34 35 31 C 0.000000 32 H 15.027491 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059091 5.528203 6.130951 0.000000 35 H 9.979579 7.856900 7.020268 4.186049 0.000000 36 H 8.635644 6.863087 4.858802 3.969499 5.130492 37 H 6.626121 9.746419 9.768505 4.951928 7.499819 38 H 4.586281 11.770461 11.275064 6.809484 8.467511 39 H 2.674206 14.048229 13.162645 8.982832 9.873161 40 H 2.674191 13.215147 11.196195 8.583228 8.042647 41 H 4.599868 10.737713 8.880605 6.245271 6.215772 42 H 11.057458 5.194264 2.568160 4.799963 6.248134 43 H 11.346101 4.809641 3.514659 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626192 2.241149 0.000000 39 H 8.338173 4.694480 2.459336 0.000000 40 H 6.546308 6.338283 4.959182 4.301983 0.000000 41 H 4.127248 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849650 10.700977 8.920948 43 H 3.241993 6.968883 8.559656 10.612459 9.504706 41 42 43 41 H 0.000000 42 H 6.565860 0.000000 43 H 7.118311 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965861199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2731 1295. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000000280 -0.000001020 2 9 0.000000239 0.000001441 -0.000000055 3 9 0.000000291 0.000001296 0.000001042 4 8 0.000000044 0.000000860 -0.000000818 5 1 0.000000137 0.000001245 -0.000000956 6 7 0.000000334 0.000002600 0.000000027 7 7 0.000000405 0.000001922 -0.000000480 8 7 0.000000204 0.000001573 -0.000000104 9 7 -0.000000166 -0.000000692 0.000000151 10 7 -0.000000499 -0.000003678 0.000000637 11 6 0.000000301 0.000002417 -0.000000338 12 6 0.000000257 0.000001964 0.000000522 13 6 0.000000139 0.000000935 -0.000000098 14 6 0.000000269 0.000000846 -0.000000292 15 6 0.000000086 0.000000725 0.000000280 16 6 0.000000069 0.000001057 -0.000000116 17 6 0.000000208 0.000001392 0.000000166 18 6 0.000000293 0.000001202 0.000000873 19 6 0.000000140 0.000001164 0.000001130 20 6 0.000000269 0.000001259 0.000000733 21 6 0.000000037 0.000000268 0.000000052 22 6 -0.000000115 -0.000000221 -0.000000200 23 6 -0.000000169 -0.000000755 -0.000001011 24 6 -0.000000114 -0.000001005 -0.000000479 25 6 -0.000000238 -0.000001605 -0.000000226 26 6 -0.000000308 -0.000002006 -0.000000648 27 6 -0.000000409 -0.000002560 -0.000000371 28 6 -0.000000390 -0.000002696 0.000000258 29 6 -0.000000288 -0.000002292 0.000000640 30 6 -0.000000235 -0.000001888 0.000000352 31 6 -0.000000460 -0.000003274 0.000000496 32 1 0.000000391 0.000002808 -0.000000736 33 1 0.000000317 0.000001902 0.000000781 34 1 0.000000101 0.000000952 -0.000000579 35 1 0.000000268 0.000001117 0.000001074 36 1 0.000000065 0.000000094 0.000000453 37 1 -0.000000243 -0.000001021 -0.000001397 38 1 -0.000000369 -0.000001921 -0.000001060 39 1 -0.000000483 -0.000002875 -0.000000681 40 1 -0.000000270 -0.000002403 0.000001104 41 1 -0.000000157 -0.000001454 0.000000707 42 1 0.000000135 0.000000830 0.000000463 43 1 0.000000100 0.000000756 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000053 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= 5.46D-12 DEPred=-4.66D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.23439394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03401 0.96599 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 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 0.00000 0.00000 -0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 -0.00000 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3.06664 D55 -2.48407 -0.00000 -0.00001 0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 0.00000 -0.00000 0.52024 D57 1.22964 -0.00000 -0.00001 0.00001 -0.00000 1.22964 D58 -2.04924 -0.00000 -0.00000 0.00000 -0.00000 -2.04924 D59 -0.20644 -0.00000 -0.00000 0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 -0.00000 0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 -0.00000 0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 -0.00000 -2.83370 D68 0.50813 -0.00000 -0.00000 0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 -0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 -0.00000 0.00000 -0.25212 D75 -0.11292 -0.00000 -0.00001 0.00001 0.00000 -0.11292 D76 3.01543 -0.00000 -0.00001 0.00001 0.00000 3.01543 D77 1.20663 -0.00000 -0.00001 0.00001 0.00000 1.20663 D78 -1.94821 0.00000 -0.00000 0.00001 0.00000 -1.94820 D79 -2.73020 -0.00000 -0.00001 0.00001 0.00000 -2.73020 D80 0.39816 -0.00000 -0.00001 0.00001 0.00000 0.39816 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05910 -0.00000 -0.00000 -0.00000 -0.00001 -3.05911 D86 0.08380 -0.00000 -0.00000 -0.00001 -0.00001 0.08380 D87 0.08874 -0.00000 -0.00000 -0.00001 -0.00001 0.08873 D88 -3.05154 -0.00000 -0.00000 -0.00001 -0.00001 -3.05155 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 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=-2.511815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646342 5.301160 7.296634 2 9 0 -1.111853 7.921407 3.842697 3 9 0 3.888663 9.620261 3.883431 4 8 0 3.115079 5.624582 4.903700 5 1 0 3.257122 5.387646 3.965589 6 7 0 5.256354 7.457102 0.950227 7 7 0 4.349501 6.053187 2.457966 8 7 0 4.951252 7.088501 3.082102 9 7 0 2.054182 7.542691 8.479313 10 7 0 -0.390743 9.413264 15.446696 11 6 0 4.555719 6.320178 1.180935 12 6 0 5.483445 7.914717 2.169792 13 6 0 4.939472 7.173644 4.534500 14 6 0 3.539701 6.927063 5.063236 15 6 0 2.419466 8.005468 4.927339 16 6 0 1.063558 7.509373 4.595175 17 6 0 0.117145 8.360191 4.154971 18 6 0 0.345671 9.791515 4.256676 19 6 0 1.633314 10.180027 4.202788 20 6 0 2.658830 9.344518 4.365249 21 6 0 3.075377 7.577889 6.296566 22 6 0 2.296027 6.917897 7.364740 23 6 0 1.008646 5.522743 8.872130 24 6 0 1.323603 6.765067 9.351145 25 6 0 0.953261 7.318338 10.667590 26 6 0 0.296722 6.535736 11.626999 27 6 0 -0.052175 7.069659 12.857111 28 6 0 0.257851 8.404609 13.144283 29 6 0 0.916785 9.196106 12.197403 30 6 0 1.260011 8.651459 10.969022 31 6 0 -0.101452 8.963277 14.419633 32 1 0 4.187694 5.672912 0.398141 33 1 0 6.011190 8.818561 2.437653 34 1 0 0.834434 6.458572 4.722424 35 1 0 -0.485735 10.427490 4.555538 36 1 0 3.702615 8.371880 6.689583 37 1 0 0.444470 4.734117 9.347980 38 1 0 0.058132 5.498468 11.419032 39 1 0 -0.559769 6.460558 13.596397 40 1 0 1.154612 10.228793 12.426628 41 1 0 1.769809 9.255021 10.227730 42 1 0 5.325961 8.148616 4.820315 43 1 0 5.584710 6.391737 4.943940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.944122 5.281375 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701074 5.052027 4.280261 0.977940 0.000000 6 N 7.612959 7.009709 3.892753 4.855218 4.167972 7 N 5.593328 5.935833 3.868894 2.772926 1.977162 8 N 5.646175 6.167129 2.860250 2.972004 2.558034 9 N 2.567007 5.627202 5.366912 4.194002 5.144413 10 N 9.353215 11.721707 12.331474 11.738810 12.701509 11 C 6.848696 6.462993 4.317291 4.051947 3.210961 12 C 6.916541 6.804161 2.896337 4.281136 3.816738 13 C 4.688314 6.136471 2.741173 2.421634 2.518681 14 C 3.349094 4.910742 2.960918 1.379207 1.911670 15 C 3.677575 3.695095 2.419884 2.480535 2.911979 16 C 3.537474 2.338462 3.597728 2.802921 3.116060 17 C 4.643938 1.341820 3.985707 4.126956 4.327973 18 C 5.576412 2.406877 3.566712 5.044957 5.287281 19 C 5.777144 3.573089 2.345619 4.841383 5.065563 20 C 5.095772 4.064032 1.349323 3.786293 4.021756 21 C 2.868060 4.865426 3.264344 2.399387 3.203692 22 C 1.743722 5.002546 4.686019 2.898315 3.849623 23 C 1.714043 5.961987 7.069036 4.493982 5.398892 24 C 2.543265 6.132826 6.680387 4.928474 5.885575 25 C 3.989074 7.155945 7.742109 6.384723 7.345213 26 C 4.700821 8.031159 9.076298 7.346842 8.293328 27 C 6.077125 9.116361 10.127324 8.681963 9.635339 28 C 6.764193 9.414301 10.021177 9.154207 10.116625 29 C 6.302412 8.691452 8.839350 8.413465 9.367193 30 C 4.985999 7.546073 7.619317 7.027901 7.980538 31 C 8.197744 10.676046 11.285575 10.585175 11.547822 32 H 7.361105 6.708643 5.274299 4.631727 3.697841 33 H 7.418470 7.315516 2.690375 4.966925 4.657324 34 H 2.936895 2.588790 4.475322 2.435106 2.754831 35 H 6.191818 2.679667 4.498744 6.012903 6.305318 36 H 3.745142 5.611308 3.076939 3.328997 4.065004 37 H 2.444189 6.548977 8.099270 5.260866 6.108047 38 H 4.422161 8.039922 9.404649 7.197943 8.111697 39 H 6.774817 9.877931 11.140645 9.474510 10.415001 40 H 7.130231 9.173045 8.990637 9.035299 9.972282 41 H 4.923371 7.130998 6.698736 6.582942 7.508868 42 H 5.270650 6.515582 2.260380 3.356441 3.554379 43 H 4.715428 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142409 0.000000 10 N 15.680047 14.229095 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190848 14.595475 13 C 3.609401 2.432177 1.454939 4.901290 12.349215 14 C 4.488283 2.864763 2.437915 3.775626 11.377426 15 C 4.915898 3.692457 3.264302 3.600572 10.978891 16 C 5.555891 4.181575 4.192934 4.008613 11.112843 17 C 6.123515 5.110278 5.112420 4.808363 11.352090 18 C 6.363718 5.765511 5.467841 5.080047 11.220602 19 C 5.578521 5.239550 4.671422 5.041958 11.450336 20 C 4.687413 4.162806 3.462842 4.531855 11.493611 21 C 5.775343 4.322378 3.753822 2.410076 9.955274 22 C 7.085214 5.388963 5.041856 1.300434 8.874885 23 C 9.194636 7.251496 7.177755 2.308169 7.766553 24 C 9.301660 7.561663 7.250196 1.377874 6.863503 25 C 10.628406 8.974017 8.577668 2.459861 5.388405 26 C 11.808486 10.036387 9.746049 3.743068 4.831445 27 C 13.042410 11.337997 10.981140 4.881149 3.508997 28 C 13.212790 11.681959 11.180682 5.072638 2.595990 29 C 12.180106 10.794356 10.188603 4.225121 3.509229 30 C 10.852350 9.419875 8.847124 2.838789 4.832691 31 C 14.573934 13.090496 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564653 16.168219 33 H 2.153088 3.226285 2.128824 7.333990 14.511155 34 H 5.897449 4.200929 4.476121 4.096013 11.191125 35 H 7.402233 6.849368 6.548334 5.492654 10.938692 36 H 6.015906 4.868406 4.027415 2.570607 9.722504 37 H 10.054409 8.028793 8.069414 3.351693 7.732162 38 H 11.851314 9.951094 9.796695 4.099391 5.634642 39 H 13.955142 12.179143 11.887643 5.847076 3.488646 40 H 12.498573 11.270191 10.563904 4.858565 3.489129 41 H 10.072764 8.790665 8.116365 2.463717 5.650720 42 H 3.932000 3.305297 2.070177 4.945700 12.132601 43 H 4.146392 2.796502 2.086430 5.127201 12.455663 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123137 2.682663 1.560882 0.000000 16 C 5.026571 5.057884 3.890901 2.586398 1.481530 17 C 5.719046 5.739038 4.980641 3.820039 2.454194 18 C 6.263775 5.854415 5.294662 4.365485 2.817868 19 C 5.707055 4.907974 4.480966 3.867359 2.423163 20 C 4.783793 3.852637 3.153200 2.665936 1.471834 21 C 5.472013 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507180 8.406348 6.082097 4.783935 4.869878 24 C 8.797547 8.378413 6.036681 4.829441 4.723301 25 C 10.196600 9.648357 7.316120 6.184784 5.964259 26 C 11.282986 10.873934 8.500918 7.331647 7.179945 27 C 12.574875 12.065487 9.705318 8.582913 8.358590 28 C 12.881701 12.164961 9.877308 8.846299 8.505884 29 C 11.953049 11.092760 8.887770 7.932502 7.518611 30 C 10.587880 9.788086 7.558138 6.561161 6.185756 31 C 14.280698 13.503671 11.239642 10.244332 9.867932 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445237 34 H 5.138994 5.499962 4.171089 2.766606 2.224232 35 H 7.326268 6.901950 6.326201 5.358627 3.800608 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023242 5.722631 5.843323 38 H 11.212588 10.991847 8.604097 7.386362 7.348675 39 H 13.428761 13.007778 10.623941 9.478297 9.295975 40 H 12.381857 11.370858 9.270641 8.414844 7.923532 41 H 9.910554 8.973174 6.840450 5.934973 5.484303 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576511 6.321737 6.624444 6.135231 24 C 4.820878 5.567781 6.005776 6.185746 5.770231 25 C 6.076420 6.648214 6.898231 7.102493 6.836218 26 C 7.140207 7.693640 8.057553 8.377724 8.136451 27 C 8.348520 8.798942 9.029632 9.349469 9.199796 28 C 8.633531 8.990523 8.995597 9.219238 9.149840 29 C 7.788484 8.125201 7.983473 8.086742 8.024923 30 C 6.478339 6.915365 6.869595 6.946784 6.785783 31 C 9.999553 10.284686 10.206448 10.434262 10.433367 32 H 5.545080 6.156672 6.827322 6.427618 5.617478 33 H 5.554092 6.156221 6.029394 4.912748 3.902637 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727277 37 H 5.538454 6.342153 7.176936 7.585796 7.140505 38 H 7.184681 7.807658 8.355374 8.744848 8.444619 39 H 9.206367 9.654395 9.957182 10.338470 10.192679 40 H 8.290668 8.543320 8.221539 8.237905 8.248057 41 H 5.939002 6.356919 6.161938 6.097064 5.930181 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488300 5.517896 4.955752 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325428 9.051927 9.463197 10.891766 33 H 5.004945 6.456868 8.791494 8.601551 9.775744 34 H 2.958483 3.054353 4.257486 4.664578 6.008188 35 H 4.881897 5.286497 6.702438 6.299594 7.006762 36 H 1.085501 2.132696 4.487601 3.914775 4.949085 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468930 3.733063 4.043133 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087605 4.117348 6.093126 6.141650 7.420854 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455544 1.437959 2.455467 3.722570 32 H 11.915175 13.234550 13.615064 12.741049 11.366028 33 H 11.059409 12.181467 12.161587 11.015817 9.766569 34 H 6.925912 8.205647 8.662980 7.960917 6.633993 35 H 8.109473 8.965440 8.855027 7.866478 6.880021 36 H 6.272927 7.337072 7.316463 6.227061 4.935390 37 H 2.908881 4.244457 5.283868 5.315227 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615427 9.730291 9.748831 8.657915 7.388599 43 H 8.523311 9.739215 9.983622 9.070101 7.753127 31 32 33 34 35 31 C 0.000000 32 H 15.027492 0.000000 33 H 13.451884 4.168915 0.000000 34 H 10.059090 5.528203 6.130949 0.000000 35 H 9.979577 7.856901 7.020265 4.186049 0.000000 36 H 8.635644 6.863087 4.858801 3.969499 5.130492 37 H 6.626122 9.746419 9.768504 4.951928 7.499819 38 H 4.586281 11.770461 11.275064 6.809479 8.467502 39 H 2.674206 14.048229 13.162646 8.982828 9.873153 40 H 2.674191 13.215147 11.196192 8.583230 8.042653 41 H 4.599868 10.737713 8.880602 6.245274 6.215780 42 H 11.057458 5.194264 2.568160 4.799963 6.248134 43 H 11.346101 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626193 2.241148 0.000000 39 H 8.338174 4.694480 2.459336 0.000000 40 H 6.546306 6.338283 4.959182 4.301983 0.000000 41 H 4.127246 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849653 10.700979 8.920946 43 H 3.241993 6.968884 8.559661 10.612463 9.504703 41 42 43 41 H 0.000000 42 H 6.565857 0.000000 43 H 7.118307 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277751 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3966025410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2289 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000221 -0.000000401 -0.000001044 2 9 0.000000328 0.000001464 -0.000000027 3 9 0.000000364 0.000001272 0.000000992 4 8 0.000000016 0.000000841 -0.000000814 5 1 0.000000132 0.000001256 -0.000000964 6 7 0.000000439 0.000002575 -0.000000050 7 7 0.000000317 0.000002107 -0.000000447 8 7 0.000000174 0.000001518 -0.000000162 9 7 -0.000000254 -0.000000716 0.000000317 10 7 -0.000000509 -0.000003687 0.000000665 11 6 0.000000232 0.000002347 -0.000000313 12 6 0.000000295 0.000001925 0.000000682 13 6 0.000000165 0.000000944 -0.000000168 14 6 0.000000330 0.000000828 -0.000000340 15 6 0.000000185 0.000000619 0.000000358 16 6 -0.000000050 0.000001056 -0.000000166 17 6 0.000000129 0.000001465 0.000000130 18 6 0.000000399 0.000001235 0.000000899 19 6 -0.000000017 0.000001028 0.000001161 20 6 0.000000234 0.000001461 0.000000687 21 6 0.000000067 0.000000306 -0.000000008 22 6 -0.000000156 -0.000000201 -0.000000124 23 6 -0.000000161 -0.000000680 -0.000000955 24 6 -0.000000052 -0.000000968 -0.000000590 25 6 -0.000000245 -0.000001636 -0.000000241 26 6 -0.000000233 -0.000002002 -0.000000664 27 6 -0.000000361 -0.000002598 -0.000000351 28 6 -0.000000408 -0.000002690 0.000000295 29 6 -0.000000331 -0.000002260 0.000000599 30 6 -0.000000292 -0.000001904 0.000000312 31 6 -0.000000442 -0.000003269 0.000000449 32 1 0.000000372 0.000002817 -0.000000758 33 1 0.000000357 0.000001890 0.000000769 34 1 0.000000105 0.000000890 -0.000000567 35 1 0.000000292 0.000001095 0.000001074 36 1 0.000000091 0.000000123 0.000000474 37 1 -0.000000229 -0.000001010 -0.000001420 38 1 -0.000000328 -0.000001927 -0.000001035 39 1 -0.000000444 -0.000002890 -0.000000661 40 1 -0.000000309 -0.000002382 0.000001091 41 1 -0.000000203 -0.000001443 0.000000709 42 1 0.000000136 0.000000836 0.000000476 43 1 0.000000082 0.000000769 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 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 0.000000294 RMS 0.000000075 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 1.00D-11 DEPred=-2.51D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.06488396D-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: 0.18662 0.81338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.042448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646316 5.301169 7.296625 2 9 0 -1.111851 7.921404 3.842673 3 9 0 3.888663 9.620267 3.883438 4 8 0 3.115077 5.624585 4.903699 5 1 0 3.257131 5.387644 3.965592 6 7 0 5.256352 7.457102 0.950233 7 7 0 4.349529 6.053171 2.457975 8 7 0 4.951257 7.088500 3.082109 9 7 0 2.054178 7.542692 8.479314 10 7 0 -0.390718 9.413257 15.446708 11 6 0 4.555742 6.320162 1.180944 12 6 0 5.483431 7.914725 2.169797 13 6 0 4.939471 7.173648 4.534506 14 6 0 3.539698 6.927065 5.063236 15 6 0 2.419462 8.005470 4.927335 16 6 0 1.063555 7.509374 4.595163 17 6 0 0.117144 8.360191 4.154954 18 6 0 0.345667 9.791514 4.256662 19 6 0 1.633310 10.180028 4.202780 20 6 0 2.658827 9.344521 4.365247 21 6 0 3.075368 7.577891 6.296564 22 6 0 2.296016 6.917901 7.364738 23 6 0 1.008624 5.522751 8.872123 24 6 0 1.323594 6.765069 9.351143 25 6 0 0.953260 7.318338 10.667591 26 6 0 0.296722 6.535735 11.627001 27 6 0 -0.052168 7.069657 12.857116 28 6 0 0.257863 8.404605 13.144290 29 6 0 0.916797 9.196102 12.197410 30 6 0 1.260016 8.651457 10.969026 31 6 0 -0.101432 8.963271 14.419643 32 1 0 4.187732 5.672886 0.398152 33 1 0 6.011156 8.818582 2.437655 34 1 0 0.834432 6.458571 4.722409 35 1 0 -0.485740 10.427488 4.555519 36 1 0 3.702603 8.371884 6.689582 37 1 0 0.444442 4.734128 9.347970 38 1 0 0.058129 5.498469 11.419033 39 1 0 -0.559761 6.460555 13.596402 40 1 0 1.154628 10.228787 12.426636 41 1 0 1.769813 9.255020 10.227733 42 1 0 5.325956 8.148621 4.820320 43 1 0 5.584708 6.391743 4.943951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138375 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826296 4.926264 4.195812 0.000000 5 H 3.701079 5.052035 4.280266 0.977940 0.000000 6 N 7.612956 7.009693 3.892757 4.855211 4.167964 7 N 5.593335 5.935854 3.868917 2.772927 1.977161 8 N 5.646179 6.167128 2.860258 2.972002 2.558030 9 N 2.567007 5.627219 5.366910 4.194003 5.144416 10 N 9.353215 11.721744 12.331470 11.738810 12.701512 11 C 6.848697 6.463001 4.317309 4.051944 3.210956 12 C 6.916537 6.804139 2.896330 4.281129 3.816730 13 C 4.688320 6.136470 2.741173 2.421634 2.518678 14 C 3.349098 4.910742 2.960918 1.379207 1.911671 15 C 3.677571 3.695095 2.419885 2.480535 2.911984 16 C 3.537467 2.338462 3.597729 2.802921 3.116067 17 C 4.643929 1.341820 3.985708 4.126956 4.327981 18 C 5.576402 2.406877 3.566712 5.044957 5.287289 19 C 5.777137 3.573089 2.345619 4.841383 5.065571 20 C 5.095768 4.064032 1.349323 3.786294 4.021762 21 C 2.868061 4.865427 3.264341 2.399387 3.203694 22 C 1.743723 5.002551 4.686017 2.898316 3.849627 23 C 1.714043 5.961990 7.069033 4.493985 5.398897 24 C 2.543265 6.132841 6.680384 4.928476 5.885579 25 C 3.989074 7.155968 7.742106 6.384724 7.345217 26 C 4.700821 8.031184 9.076296 7.346844 8.293331 27 C 6.077125 9.116390 10.127321 8.681964 9.635343 28 C 6.764193 9.414334 10.021173 9.154208 10.116629 29 C 6.302412 8.691484 8.839345 8.413465 9.367196 30 C 4.985998 7.546100 7.619313 7.027901 7.980541 31 C 8.197744 10.676082 11.285571 10.585176 11.547825 32 H 7.361107 6.708662 5.274323 4.631725 3.697838 33 H 7.418464 7.315479 2.690347 4.966917 4.657315 34 H 2.936890 2.588790 4.475323 2.435106 2.754838 35 H 6.191807 2.679668 4.498744 6.012902 6.305326 36 H 3.745144 5.611309 3.076934 3.328997 4.065005 37 H 2.444188 6.548975 8.099267 5.260870 6.108053 38 H 4.422161 8.039943 9.404647 7.197944 8.111700 39 H 6.774817 9.877961 11.140643 9.474511 10.415004 40 H 7.130230 9.173078 8.990632 9.035298 9.972285 41 H 4.923371 7.131024 6.698731 6.582942 7.508870 42 H 5.270656 6.515580 2.260377 3.356441 3.554376 43 H 4.715438 6.956765 3.797976 2.586355 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613912 6.142408 0.000000 10 N 15.680042 14.229100 13.668376 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811440 15.412551 12 C 1.322241 2.198673 1.340958 7.190841 14.595465 13 C 3.609401 2.432176 1.454939 4.901287 12.349207 14 C 4.488278 2.864770 2.437915 3.775626 11.377425 15 C 4.915892 3.692475 3.264304 3.600576 10.978897 16 C 5.555879 4.181594 4.192934 4.008624 11.112862 17 C 6.123501 5.110300 5.112421 4.808377 11.352118 18 C 6.363708 5.765535 5.467844 5.080059 11.220627 19 C 5.578515 5.239575 4.671426 5.041965 11.450351 20 C 4.687410 4.162829 3.462847 4.531858 11.493617 21 C 5.775339 4.322386 3.753823 2.410075 9.955272 22 C 7.085210 5.388970 5.041857 1.300434 8.874885 23 C 9.194632 7.251502 7.177757 2.308168 7.766554 24 C 9.301655 7.561670 7.250196 1.377874 6.863503 25 C 10.628401 8.974023 8.577666 2.459861 5.388406 26 C 11.808481 10.036392 9.746047 3.743067 4.831445 27 C 13.042406 11.338003 10.981137 4.881148 3.508998 28 C 13.212785 11.681965 11.180679 5.072637 2.595990 29 C 12.180101 10.794362 10.188600 4.225120 3.509229 30 C 10.852345 9.419881 8.847121 2.838788 4.832691 31 C 14.573929 13.090502 12.553251 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564660 16.168229 33 H 2.153088 3.226285 2.128824 7.333977 14.511136 34 H 5.897436 4.200943 4.476120 4.096026 11.191146 35 H 7.402223 6.849392 6.548337 5.492667 10.938724 36 H 6.015904 4.868413 4.027416 2.570604 9.722498 37 H 10.054405 8.028799 8.069416 3.351693 7.732163 38 H 11.851309 9.951098 9.796693 4.099391 5.634643 39 H 13.955138 12.179148 11.887641 5.847075 3.488647 40 H 12.498568 11.270198 10.563900 4.858565 3.489129 41 H 10.072759 8.790672 8.116362 2.463717 5.650720 42 H 3.932000 3.305298 2.070177 4.945697 12.132591 43 H 4.146395 2.796493 2.086429 5.127194 12.455648 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622922 1.516484 0.000000 15 C 4.630270 4.123125 2.682664 1.560882 0.000000 16 C 5.026578 5.057867 3.890901 2.586399 1.481530 17 C 5.719056 5.739018 4.980640 3.820039 2.454194 18 C 6.263789 5.854397 5.294663 4.365485 2.817868 19 C 5.707072 4.907958 4.480967 3.867359 2.423163 20 C 4.783808 3.852624 3.153201 2.665936 1.471835 21 C 5.472016 4.789826 2.596756 1.469787 1.577284 22 C 6.610821 6.175815 3.881169 2.616054 2.671887 23 C 8.507182 8.406344 6.082100 4.783937 4.869878 24 C 8.797549 8.378406 6.036679 4.829441 4.723304 25 C 10.196603 9.648349 7.316116 6.184784 5.964264 26 C 11.282989 10.873927 8.500914 7.331647 7.179950 27 C 12.574878 12.065479 9.705313 8.582912 8.358596 28 C 12.881705 12.164952 9.877302 8.846298 8.505890 29 C 11.953053 11.092750 8.887763 7.932501 7.518617 30 C 10.587884 9.788076 7.558132 6.561160 6.185761 31 C 14.280702 13.503662 11.239635 10.244331 9.867938 32 H 1.080353 3.137420 4.463947 4.874005 5.392701 33 H 3.152722 1.080371 2.872473 4.071808 4.445214 34 H 5.138996 5.499946 4.171089 2.766607 2.224232 35 H 7.326283 6.901932 6.326202 5.358627 3.800608 36 H 5.939908 4.879427 2.758617 2.181523 2.210481 37 H 9.280011 9.329190 7.023246 5.722633 5.843321 38 H 11.212589 10.991840 8.604094 7.386363 7.348679 39 H 13.428763 13.007770 10.623936 9.478297 9.295981 40 H 12.381862 11.370847 9.270632 8.414843 7.923538 41 H 9.910559 8.973165 6.840444 5.934972 5.484308 42 H 4.145063 2.665479 1.087030 2.177596 2.911985 43 H 3.901809 3.166333 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734913 4.063569 3.637936 2.650372 22 C 3.088582 4.138888 4.660649 4.591147 3.875186 23 C 4.716150 5.576512 6.321735 6.624442 6.135228 24 C 4.820887 5.567793 6.005785 6.185750 5.770232 25 C 6.076433 6.648232 6.898245 7.102501 6.836221 26 C 7.140221 7.693658 8.057568 8.377732 8.136455 27 C 8.348535 8.798963 9.029650 9.349479 9.199801 28 C 8.633548 8.990547 8.995619 9.219251 9.149845 29 C 7.788501 8.125226 7.983495 8.086755 8.024929 30 C 6.478354 6.915386 6.869614 6.946794 6.785787 31 C 9.999571 10.284713 10.206472 10.434276 10.433373 32 H 5.545095 6.156693 6.827347 6.427644 5.617499 33 H 5.554064 6.156186 6.029357 4.912712 3.902606 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382176 3.706149 2.727275 37 H 5.538454 6.342151 7.176931 7.585791 7.140501 38 H 7.184693 7.807674 8.355386 8.744855 8.444622 39 H 9.206382 9.654417 9.957201 10.338480 10.192683 40 H 8.290686 8.543345 8.221563 8.237919 8.248062 41 H 5.939017 6.356939 6.161956 6.097075 5.930185 42 H 4.315946 5.255397 5.274475 4.259531 2.958183 43 H 4.670286 5.864432 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207699 4.267531 2.792416 29 C 6.488298 5.517895 4.955751 3.765188 2.422328 30 C 5.126397 4.131513 3.774784 2.485969 1.400774 31 C 8.831520 7.726771 6.621509 5.705478 4.230375 32 H 6.297433 7.325433 9.051931 9.463203 10.891773 33 H 5.004932 6.456857 8.791485 8.601539 9.775730 34 H 2.958485 3.054359 4.257491 4.664590 6.008204 35 H 4.881898 5.286499 6.702435 6.299604 7.006779 36 H 1.085501 2.132696 4.487601 3.914772 4.949081 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899377 4.635142 3.406685 41 H 4.468928 3.733063 4.043132 2.677195 2.147317 42 H 2.751395 4.143582 6.477009 6.201732 7.348498 43 H 3.087604 4.117347 6.093129 6.141646 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915181 13.234557 13.615073 12.741058 11.366036 33 H 11.059396 12.181453 12.161570 11.015799 9.766553 34 H 6.925928 8.205665 8.662999 7.960936 6.634010 35 H 8.109491 8.965462 8.855054 7.866506 6.880045 36 H 6.272924 7.337068 7.316458 6.227055 4.935385 37 H 2.908882 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615422 9.730286 9.748824 8.657907 7.388592 43 H 8.523303 9.739205 9.983609 9.070088 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.027501 0.000000 33 H 13.451866 4.168915 0.000000 34 H 10.059111 5.528212 6.130924 0.000000 35 H 9.979607 7.856927 7.020227 4.186049 0.000000 36 H 8.635639 6.863093 4.858790 3.969501 5.130492 37 H 6.626122 9.746422 9.768497 4.951930 7.499812 38 H 4.586281 11.770465 11.275053 6.809494 8.467516 39 H 2.674206 14.048236 13.162632 8.982846 9.873176 40 H 2.674191 13.215157 11.196173 8.583249 8.042684 41 H 4.599868 10.737722 8.880585 6.245290 6.215803 42 H 11.057450 5.194265 2.568159 4.799963 6.248133 43 H 11.346087 4.809635 3.514673 4.755909 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626191 2.241150 0.000000 39 H 8.338170 4.694480 2.459336 0.000000 40 H 6.546300 6.338283 4.959182 4.301983 0.000000 41 H 4.127240 4.792604 4.296595 4.958213 2.482307 42 H 2.485812 7.482483 8.849650 10.700974 8.920936 43 H 3.241992 6.968889 8.559655 10.612452 9.504688 41 42 43 41 H 0.000000 42 H 6.565850 0.000000 43 H 7.118295 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277744 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961083301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3006 2919. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 0.000000005 -0.000000046 -0.000001086 2 9 0.000000243 0.000001487 -0.000000070 3 9 0.000000252 0.000001269 0.000000967 4 8 0.000000092 0.000000813 -0.000000776 5 1 0.000000113 0.000001301 -0.000000850 6 7 0.000000413 0.000002489 0.000000309 7 7 0.000000103 0.000001849 -0.000000607 8 7 0.000000233 0.000001656 0.000000026 9 7 -0.000000052 -0.000000690 -0.000000210 10 7 -0.000000513 -0.000003712 0.000000653 11 6 0.000000375 0.000002499 -0.000000493 12 6 0.000000409 0.000002069 0.000000176 13 6 0.000000194 0.000000991 0.000000096 14 6 -0.000000124 0.000000706 -0.000000097 15 6 0.000000236 0.000001038 0.000000066 16 6 0.000000246 0.000001041 -0.000000086 17 6 0.000000074 0.000001185 0.000000231 18 6 0.000000216 0.000001235 0.000000824 19 6 0.000000399 0.000001224 0.000001094 20 6 0.000000101 0.000001019 0.000000912 21 6 0.000000082 0.000000214 0.000000080 22 6 -0.000000001 -0.000000168 -0.000000368 23 6 -0.000000211 -0.000000927 -0.000000955 24 6 -0.000000245 -0.000001104 -0.000000384 25 6 -0.000000264 -0.000001659 -0.000000189 26 6 -0.000000399 -0.000002077 -0.000000503 27 6 -0.000000404 -0.000002579 -0.000000395 28 6 -0.000000383 -0.000002669 0.000000257 29 6 -0.000000291 -0.000002334 0.000000610 30 6 -0.000000211 -0.000001602 0.000000492 31 6 -0.000000423 -0.000003254 0.000000387 32 1 0.000000342 0.000002834 -0.000000689 33 1 0.000000331 0.000001818 0.000000803 34 1 0.000000117 0.000001048 -0.000000592 35 1 0.000000204 0.000001130 0.000001100 36 1 0.000000017 0.000000009 0.000000442 37 1 -0.000000246 -0.000001024 -0.000001356 38 1 -0.000000356 -0.000001935 -0.000001068 39 1 -0.000000469 -0.000002882 -0.000000679 40 1 -0.000000284 -0.000002417 0.000001095 41 1 -0.000000175 -0.000001465 0.000000720 42 1 0.000000182 0.000000839 0.000000448 43 1 0.000000072 0.000000782 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000050 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= -1.36D-12 DEPred=-1.04D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.06438692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00851 -0.00851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 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3.06664 D55 -2.48407 0.00000 -0.00000 0.00000 0.00000 -2.48407 D56 0.52024 0.00000 -0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 -0.00000 0.00001 0.00001 1.22965 D58 -2.04924 0.00000 -0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 0.00000 -0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 -0.00000 -0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03009 D63 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 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-0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 0.00000 0.00000 3.13347 D100 -0.00538 0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.095001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646349 5.301158 7.296635 2 9 0 -1.111853 7.921414 3.842710 3 9 0 3.888665 9.620259 3.883427 4 8 0 3.115079 5.624581 4.903699 5 1 0 3.257117 5.387646 3.965588 6 7 0 5.256353 7.457101 0.950224 7 7 0 4.349493 6.053190 2.457962 8 7 0 4.951251 7.088500 3.082099 9 7 0 2.054184 7.542690 8.479313 10 7 0 -0.390756 9.413267 15.446689 11 6 0 4.555712 6.320180 1.180932 12 6 0 5.483448 7.914712 2.169790 13 6 0 4.939474 7.173641 4.534497 14 6 0 3.539703 6.927061 5.063235 15 6 0 2.419470 8.005468 4.927340 16 6 0 1.063559 7.509376 4.595180 17 6 0 0.117146 8.360196 4.154980 18 6 0 0.345675 9.791519 4.256687 19 6 0 1.633318 10.180028 4.202794 20 6 0 2.658834 9.344518 4.365251 21 6 0 3.075382 7.577887 6.296566 22 6 0 2.296031 6.917896 7.364741 23 6 0 1.008651 5.522741 8.872131 24 6 0 1.323605 6.765065 9.351145 25 6 0 0.953261 7.318338 10.667589 26 6 0 0.296730 6.535733 11.627001 27 6 0 -0.052170 7.069657 12.857111 28 6 0 0.257845 8.404610 13.144279 29 6 0 0.916772 9.196110 12.197397 30 6 0 1.260001 8.651462 10.969016 31 6 0 -0.101462 8.963280 14.419628 32 1 0 4.187682 5.672918 0.398138 33 1 0 6.011199 8.818553 2.437651 34 1 0 0.834434 6.458574 4.722428 35 1 0 -0.485728 10.427495 4.555553 36 1 0 3.702621 8.371877 6.689583 37 1 0 0.444476 4.734114 9.347981 38 1 0 0.058149 5.498462 11.419038 39 1 0 -0.559758 6.460553 13.596400 40 1 0 1.154590 10.228799 12.426617 41 1 0 1.769793 9.255027 10.227722 42 1 0 5.325964 8.148612 4.820313 43 1 0 5.584710 6.391732 4.943936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944124 5.281374 0.000000 4 O 2.826289 4.926266 4.195811 0.000000 5 H 3.701072 5.052027 4.280259 0.977940 0.000000 6 N 7.612960 7.009715 3.892750 4.855219 4.167973 7 N 5.593326 5.935831 3.868888 2.772925 1.977162 8 N 5.646174 6.167131 2.860248 2.972005 2.558035 9 N 2.567007 5.627194 5.366915 4.194002 5.144412 10 N 9.353214 11.721687 12.331477 11.738810 12.701508 11 C 6.848695 6.462994 4.317285 4.051948 3.210962 12 C 6.916541 6.804167 2.896338 4.281137 3.816739 13 C 4.688312 6.136472 2.741173 2.421634 2.518682 14 C 3.349093 4.910743 2.960918 1.379207 1.911670 15 C 3.677576 3.695095 2.419885 2.480535 2.911977 16 C 3.537476 2.338462 3.597728 2.802922 3.116059 17 C 4.643940 1.341820 3.985707 4.126957 4.327972 18 C 5.576414 2.406877 3.566712 5.044958 5.287280 19 C 5.777145 3.573089 2.345619 4.841382 5.065562 20 C 5.095774 4.064032 1.349323 3.786294 4.021755 21 C 2.868060 4.865425 3.264346 2.399387 3.203692 22 C 1.743722 5.002542 4.686021 2.898315 3.849622 23 C 1.714043 5.961984 7.069038 4.493980 5.398890 24 C 2.543265 6.132818 6.680389 4.928474 5.885574 25 C 3.989074 7.155933 7.742111 6.384723 7.345212 26 C 4.700821 8.031153 9.076301 7.346841 8.293326 27 C 6.077125 9.116351 10.127327 8.681962 9.635338 28 C 6.764193 9.414284 10.021180 9.154207 10.116624 29 C 6.302412 8.691430 8.839352 8.413465 9.367192 30 C 4.985999 7.546052 7.619319 7.027901 7.980538 31 C 8.197743 10.676028 11.285577 10.585175 11.547820 32 H 7.361104 6.708642 5.274292 4.631727 3.697841 33 H 7.418471 7.315526 2.690381 4.966927 4.657326 34 H 2.936897 2.588791 4.475321 2.435107 2.754830 35 H 6.191819 2.679668 4.498744 6.012903 6.305317 36 H 3.745141 5.611307 3.076943 3.328997 4.065004 37 H 2.444189 6.548974 8.099272 5.260864 6.108045 38 H 4.422161 8.039922 9.404652 7.197941 8.111695 39 H 6.774817 9.877925 11.140648 9.474509 10.414999 40 H 7.130231 9.173018 8.990639 9.035299 9.972282 41 H 4.923371 7.130973 6.698738 6.582943 7.508867 42 H 5.270648 6.515582 2.260382 3.356441 3.554379 43 H 4.715425 6.956765 3.797977 2.586352 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613903 6.142410 0.000000 10 N 15.680049 14.229094 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190850 14.595478 13 C 3.609401 2.432177 1.454939 4.901292 12.349219 14 C 4.488284 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692453 3.264301 3.600570 10.978887 16 C 5.555894 4.181571 4.192934 4.008608 11.112835 17 C 6.123520 5.110275 5.112422 4.808356 11.352075 18 C 6.363723 5.765508 5.467843 5.080040 11.220586 19 C 5.578524 5.239546 4.671422 5.041953 11.450326 20 C 4.687414 4.162802 3.462842 4.531853 11.493607 21 C 5.775344 4.322377 3.753822 2.410076 9.955274 22 C 7.085215 5.388961 5.041856 1.300434 8.874885 23 C 9.194636 7.251494 7.177755 2.308169 7.766553 24 C 9.301660 7.561662 7.250197 1.377874 6.863503 25 C 10.628407 8.974016 8.577669 2.459861 5.388405 26 C 11.808486 10.036385 9.746049 3.743068 4.831445 27 C 13.042411 11.337996 10.981140 4.881148 3.508997 28 C 13.212791 11.681958 11.180683 5.072638 2.595990 29 C 12.180107 10.794355 10.188606 4.225121 3.509229 30 C 10.852351 9.419874 8.847126 2.838790 4.832691 31 C 14.573935 13.090495 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168216 33 H 2.153087 3.226285 2.128824 7.333994 14.511160 34 H 5.897452 4.200926 4.476122 4.096008 11.191117 35 H 7.402239 6.849365 6.548335 5.492644 10.938671 36 H 6.015907 4.868405 4.027415 2.570608 9.722507 37 H 10.054409 8.028791 8.069413 3.351693 7.732161 38 H 11.851314 9.951092 9.796693 4.099391 5.634642 39 H 13.955143 12.179141 11.887643 5.847076 3.488646 40 H 12.498575 11.270191 10.563907 4.858566 3.489129 41 H 10.072765 8.790664 8.116368 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945702 12.132606 43 H 4.146391 2.796504 2.086430 5.127203 12.455669 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630259 4.123140 2.682663 1.560882 0.000000 16 C 5.026570 5.057888 3.890901 2.586398 1.481530 17 C 5.719047 5.739044 4.980642 3.820039 2.454194 18 C 6.263775 5.854422 5.294663 4.365485 2.817868 19 C 5.707054 4.907979 4.480966 3.867358 2.423162 20 C 4.783790 3.852640 3.153200 2.665935 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507179 8.406349 6.082097 4.783934 4.869878 24 C 8.797546 8.378415 6.036682 4.829441 4.723300 25 C 10.196599 9.648359 7.316122 6.184784 5.964257 26 C 11.282985 10.873936 8.500918 7.331646 7.179945 27 C 12.574874 12.065489 9.705319 8.582913 8.358589 28 C 12.881700 12.164964 9.877311 8.846300 8.505882 29 C 11.953048 11.092764 8.887775 7.932503 7.518607 30 C 10.587879 9.788089 7.558142 6.561162 6.185752 31 C 14.280697 13.503675 11.239646 10.244332 9.867929 32 H 1.080353 3.137420 4.463948 4.874001 5.392684 33 H 3.152722 1.080370 2.872472 4.071821 4.445242 34 H 5.138993 5.499966 4.171089 2.766606 2.224232 35 H 7.326269 6.901956 6.326201 5.358626 3.800607 36 H 5.939904 4.879434 2.758617 2.181523 2.210482 37 H 9.280009 9.329195 7.023242 5.722630 5.843323 38 H 11.212586 10.991847 8.604095 7.386361 7.348676 39 H 13.428759 13.007779 10.623941 9.478297 9.295975 40 H 12.381856 11.370862 9.270647 8.414846 7.923527 41 H 9.910553 8.973179 6.840457 5.934975 5.484297 42 H 4.145062 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166324 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063567 3.637935 2.650373 22 C 3.088577 4.138881 4.660644 4.591144 3.875186 23 C 4.716147 5.576508 6.321735 6.624443 6.135231 24 C 4.820874 5.567774 6.005770 6.185742 5.770230 25 C 6.076414 6.648205 6.898221 7.102487 6.836216 26 C 7.140205 7.693635 8.057548 8.377721 8.136451 27 C 8.348516 8.798934 9.029624 9.349464 9.199796 28 C 8.633523 8.990510 8.995584 9.219229 9.149837 29 C 7.788473 8.125184 7.983454 8.086730 8.024919 30 C 6.478329 6.915348 6.869577 6.946772 6.785778 31 C 9.999544 10.284672 10.206433 10.434252 10.433364 32 H 5.545077 6.156671 6.827320 6.427615 5.617474 33 H 5.554099 6.156230 6.029404 4.912757 3.902644 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390897 4.382175 3.706149 2.727278 37 H 5.538453 6.342151 7.176934 7.585794 7.140505 38 H 7.184682 7.807658 8.355374 8.744849 8.444621 39 H 9.206365 9.654390 9.957177 10.338467 10.192679 40 H 8.290655 8.543298 8.221515 8.237889 8.248050 41 H 5.938989 6.356898 6.161914 6.097049 5.930175 42 H 4.315948 5.255399 5.274476 4.259532 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450716 6.306155 5.207699 4.267531 2.792416 29 C 6.488301 5.517896 4.955751 3.765188 2.422328 30 C 5.126399 4.131514 3.774785 2.485970 1.400774 31 C 8.831522 7.726771 6.621508 5.705478 4.230375 32 H 6.297426 7.325426 9.051925 9.463195 10.891763 33 H 5.004948 6.456871 8.791496 8.601554 9.775748 34 H 2.958483 3.054352 4.257485 4.664574 6.008182 35 H 4.881895 5.286493 6.702434 6.299585 7.006749 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213061 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468931 3.733064 4.043132 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348505 43 H 3.087604 4.117348 6.093126 6.141652 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915172 13.234547 13.615061 12.741046 11.366025 33 H 11.059412 12.181471 12.161592 11.015823 9.766575 34 H 6.925909 8.205643 8.662973 7.960907 6.633983 35 H 8.109466 8.965429 8.855008 7.866453 6.879998 36 H 6.272928 7.337073 7.316465 6.227064 4.935394 37 H 2.908881 4.244456 5.283867 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615427 9.730293 9.748835 8.657921 7.388604 43 H 8.523312 9.739217 9.983627 9.070109 7.753134 31 32 33 34 35 31 C 0.000000 32 H 15.027488 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059082 5.528201 6.130954 0.000000 35 H 9.979557 7.856899 7.020275 4.186049 0.000000 36 H 8.635647 6.863086 4.858804 3.969499 5.130489 37 H 6.626121 9.746417 9.768506 4.951927 7.499815 38 H 4.586281 11.770459 11.275066 6.809480 8.467502 39 H 2.674206 14.048227 13.162648 8.982826 9.873146 40 H 2.674191 13.215144 11.196200 8.583218 8.042622 41 H 4.599868 10.737710 8.880610 6.245263 6.215750 42 H 11.057463 5.194264 2.568160 4.799964 6.248133 43 H 11.346107 4.809642 3.514657 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626192 2.241149 0.000000 39 H 8.338174 4.694479 2.459336 0.000000 40 H 6.546311 6.338282 4.959182 4.301983 0.000000 41 H 4.127251 4.792604 4.296595 4.958214 2.482307 42 H 2.485812 7.482480 8.849651 10.700980 8.920953 43 H 3.241993 6.968883 8.559658 10.612463 9.504713 41 42 43 41 H 0.000000 42 H 6.565865 0.000000 43 H 7.118318 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968364451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000022 -0.000012 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1304 249. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000161 -0.000000111 -0.000000977 2 9 0.000000001 0.000001376 -0.000000117 3 9 0.000000126 0.000001333 0.000001132 4 8 0.000000089 0.000000997 -0.000000861 5 1 0.000000146 0.000001200 -0.000000956 6 7 0.000000346 0.000002619 -0.000000095 7 7 0.000000482 0.000001968 -0.000000445 8 7 0.000000235 0.000001551 -0.000000138 9 7 -0.000000040 -0.000000708 -0.000000034 10 7 -0.000000460 -0.000003704 0.000000608 11 6 0.000000305 0.000002386 -0.000000296 12 6 0.000000170 0.000001923 0.000000624 13 6 0.000000028 0.000000954 -0.000000075 14 6 0.000000284 0.000000885 -0.000000221 15 6 -0.000000157 0.000000742 0.000000257 16 6 0.000000163 0.000001123 -0.000000086 17 6 0.000000624 0.000001292 0.000000267 18 6 -0.000000002 0.000001104 0.000000883 19 6 0.000000198 0.000001535 0.000001063 20 6 0.000000609 0.000000826 0.000000760 21 6 -0.000000042 0.000000231 0.000000077 22 6 -0.000000035 -0.000000237 -0.000000317 23 6 -0.000000200 -0.000000816 -0.000001068 24 6 -0.000000191 -0.000001025 -0.000000310 25 6 -0.000000253 -0.000001570 -0.000000176 26 6 -0.000000310 -0.000001982 -0.000000658 27 6 -0.000000405 -0.000002510 -0.000000359 28 6 -0.000000367 -0.000002766 0.000000176 29 6 -0.000000298 -0.000002283 0.000000689 30 6 -0.000000243 -0.000001936 0.000000333 31 6 -0.000000507 -0.000003227 0.000000585 32 1 0.000000419 0.000002795 -0.000000753 33 1 0.000000304 0.000001923 0.000000777 34 1 0.000000106 0.000001087 -0.000000599 35 1 0.000000287 0.000001142 0.000001051 36 1 0.000000023 0.000000048 0.000000426 37 1 -0.000000272 -0.000001053 -0.000001369 38 1 -0.000000375 -0.000001931 -0.000001071 39 1 -0.000000480 -0.000002867 -0.000000684 40 1 -0.000000258 -0.000002411 0.000001113 41 1 -0.000000137 -0.000001440 0.000000689 42 1 0.000000114 0.000000787 0.000000448 43 1 0.000000133 0.000000751 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 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 0.000000322 RMS 0.000000087 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= -1.64D-11 DEPred=-1.10D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.41938293D-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: 0.03412 0.96588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 0.00000 0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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=-7.550982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646349 5.301158 7.296636 2 9 0 -1.111853 7.921409 3.842707 3 9 0 3.888663 9.620260 3.883428 4 8 0 3.115080 5.624581 4.903700 5 1 0 3.257120 5.387646 3.965589 6 7 0 5.256352 7.457102 0.950225 7 7 0 4.349497 6.053189 2.457963 8 7 0 4.951251 7.088501 3.082100 9 7 0 2.054184 7.542691 8.479313 10 7 0 -0.390752 9.413267 15.446691 11 6 0 4.555714 6.320180 1.180933 12 6 0 5.483445 7.914715 2.169790 13 6 0 4.939473 7.173643 4.534498 14 6 0 3.539703 6.927062 5.063236 15 6 0 2.419468 8.005467 4.927340 16 6 0 1.063559 7.509374 4.595179 17 6 0 0.117145 8.360193 4.154978 18 6 0 0.345672 9.791516 4.256684 19 6 0 1.633315 10.180027 4.202792 20 6 0 2.658832 9.344518 4.365250 21 6 0 3.075381 7.577888 6.296566 22 6 0 2.296031 6.917896 7.364741 23 6 0 1.008652 5.522741 8.872132 24 6 0 1.323605 6.765066 9.351145 25 6 0 0.953261 7.318338 10.667589 26 6 0 0.296721 6.535736 11.626998 27 6 0 -0.052177 7.069660 12.857109 28 6 0 0.257846 8.404610 13.144280 29 6 0 0.916782 9.196107 12.197401 30 6 0 1.260010 8.651459 10.969020 31 6 0 -0.101459 8.963279 14.419629 32 1 0 4.187686 5.672916 0.398139 33 1 0 6.011194 8.818558 2.437651 34 1 0 0.834435 6.458572 4.722427 35 1 0 -0.485732 10.427491 4.555549 36 1 0 3.702619 8.371879 6.689583 37 1 0 0.444477 4.734114 9.347982 38 1 0 0.058133 5.498468 11.419032 39 1 0 -0.559772 6.460559 13.596395 40 1 0 1.154607 10.228794 12.426624 41 1 0 1.769808 9.255022 10.227728 42 1 0 5.325963 8.148614 4.820313 43 1 0 5.584711 6.391735 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138387 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826290 4.926265 4.195812 0.000000 5 H 3.701072 5.052027 4.280260 0.977940 0.000000 6 N 7.612959 7.009712 3.892751 4.855218 4.167973 7 N 5.593327 5.935832 3.868891 2.772925 1.977162 8 N 5.646174 6.167130 2.860249 2.972005 2.558035 9 N 2.567007 5.627196 5.366914 4.194002 5.144412 10 N 9.353215 11.721693 12.331475 11.738810 12.701508 11 C 6.848695 6.462994 4.317287 4.051947 3.210962 12 C 6.916540 6.804164 2.896337 4.281136 3.816739 13 C 4.688312 6.136471 2.741173 2.421634 2.518681 14 C 3.349094 4.910742 2.960918 1.379207 1.911670 15 C 3.677576 3.695095 2.419884 2.480535 2.911978 16 C 3.537476 2.338462 3.597728 2.802922 3.116059 17 C 4.643940 1.341820 3.985707 4.126957 4.327973 18 C 5.576413 2.406877 3.566712 5.044958 5.287281 19 C 5.777145 3.573089 2.345619 4.841383 5.065563 20 C 5.095773 4.064032 1.349323 3.786294 4.021755 21 C 2.868060 4.865425 3.264345 2.399387 3.203692 22 C 1.743722 5.002543 4.686020 2.898315 3.849623 23 C 1.714043 5.961985 7.069038 4.493981 5.398891 24 C 2.543265 6.132820 6.680388 4.928474 5.885574 25 C 3.989074 7.155936 7.742110 6.384723 7.345212 26 C 4.700821 8.031150 9.076300 7.346842 8.293327 27 C 6.077125 9.116350 10.127326 8.681963 9.635338 28 C 6.764193 9.414289 10.021178 9.154207 10.116625 29 C 6.302412 8.691440 8.839351 8.413464 9.367192 30 C 4.985999 7.546062 7.619318 7.027901 7.980538 31 C 8.197744 10.676033 11.285576 10.585175 11.547821 32 H 7.361104 6.708643 5.274295 4.631727 3.697841 33 H 7.418470 7.315521 2.690378 4.966926 4.657325 34 H 2.936897 2.588791 4.475322 2.435107 2.754830 35 H 6.191819 2.679668 4.498744 6.012903 6.305318 36 H 3.745141 5.611307 3.076942 3.328997 4.065004 37 H 2.444189 6.548975 8.099271 5.260865 6.108046 38 H 4.422161 8.039914 9.404650 7.197942 8.111696 39 H 6.774817 9.877920 11.140646 9.474510 10.415000 40 H 7.130231 9.173031 8.990638 9.035299 9.972282 41 H 4.923371 7.130988 6.698738 6.582942 7.508867 42 H 5.270649 6.515582 2.260382 3.356441 3.554379 43 H 4.715426 6.956765 3.797977 2.586353 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613904 6.142410 0.000000 10 N 15.680048 14.229094 13.668381 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412546 12 C 1.322241 2.198673 1.340958 7.190849 14.595477 13 C 3.609401 2.432177 1.454939 4.901292 12.349218 14 C 4.488283 2.864762 2.437915 3.775626 11.377427 15 C 4.915899 3.692454 3.264301 3.600570 10.978888 16 C 5.555892 4.181573 4.192934 4.008609 11.112837 17 C 6.123517 5.110276 5.112421 4.808357 11.352079 18 C 6.363720 5.765509 5.467842 5.080041 11.220590 19 C 5.578522 5.239548 4.671422 5.041954 11.450329 20 C 4.687414 4.162804 3.462842 4.531853 11.493608 21 C 5.775343 4.322377 3.753822 2.410076 9.955274 22 C 7.085214 5.388962 5.041856 1.300434 8.874885 23 C 9.194635 7.251495 7.177755 2.308169 7.766553 24 C 9.301660 7.561662 7.250197 1.377874 6.863503 25 C 10.628406 8.974016 8.577668 2.459861 5.388405 26 C 11.808486 10.036386 9.746050 3.743068 4.831445 27 C 13.042411 11.337997 10.981141 4.881149 3.508997 28 C 13.212790 11.681958 11.180683 5.072638 2.595990 29 C 12.180106 10.794355 10.188604 4.225121 3.509229 30 C 10.852350 9.419874 8.847125 2.838789 4.832691 31 C 14.573934 13.090495 12.553256 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153087 3.226285 2.128824 7.333992 14.511158 34 H 5.897451 4.200927 4.476121 4.096009 11.191119 35 H 7.402236 6.849366 6.548335 5.492647 10.938677 36 H 6.015907 4.868406 4.027415 2.570608 9.722506 37 H 10.054409 8.028792 8.069413 3.351693 7.732162 38 H 11.851314 9.951093 9.796695 4.099392 5.634642 39 H 13.955143 12.179143 11.887644 5.847076 3.488646 40 H 12.498573 11.270191 10.563905 4.858565 3.489129 41 H 10.072764 8.790664 8.116366 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132604 43 H 4.146391 2.796503 2.086430 5.127203 12.455668 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622930 1.516484 0.000000 15 C 4.630260 4.123138 2.682663 1.560882 0.000000 16 C 5.026570 5.057886 3.890901 2.586398 1.481530 17 C 5.719046 5.739042 4.980641 3.820039 2.454194 18 C 6.263775 5.854419 5.294662 4.365485 2.817868 19 C 5.707054 4.907977 4.480966 3.867358 2.423163 20 C 4.783791 3.852638 3.153200 2.665936 1.471834 21 C 5.472012 4.789834 2.596756 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507179 8.406349 6.082097 4.783934 4.869878 24 C 8.797546 8.378414 6.036682 4.829441 4.723300 25 C 10.196599 9.648358 7.316121 6.184784 5.964258 26 C 11.282986 10.873936 8.500920 7.331647 7.179943 27 C 12.574874 12.065488 9.705320 8.582913 8.358588 28 C 12.881700 12.164962 9.877311 8.846299 8.505882 29 C 11.953048 11.092762 8.887772 7.932503 7.518609 30 C 10.587879 9.788087 7.558140 6.561162 6.185754 31 C 14.280697 13.503673 11.239645 10.244332 9.867929 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071820 4.445240 34 H 5.138993 5.499964 4.171089 2.766606 2.224232 35 H 7.326269 6.901953 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280009 9.329194 7.023242 5.722630 5.843323 38 H 11.212587 10.991848 8.604098 7.386362 7.348674 39 H 13.428760 13.007780 10.623943 9.478297 9.295973 40 H 12.381856 11.370860 9.270643 8.414845 7.923530 41 H 9.910554 8.973176 6.840452 5.934973 5.484301 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369147 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637935 2.650373 22 C 3.088577 4.138882 4.660645 4.591145 3.875186 23 C 4.716148 5.576509 6.321736 6.624443 6.135231 24 C 4.820875 5.567776 6.005771 6.185743 5.770230 25 C 6.076416 6.648207 6.898223 7.102488 6.836216 26 C 7.140203 7.693632 8.057545 8.377719 8.136450 27 C 8.348515 8.798933 9.029623 9.349463 9.199794 28 C 8.633525 8.990513 8.995587 9.219231 9.149838 29 C 7.788478 8.125191 7.983462 8.086735 8.024921 30 C 6.478334 6.915356 6.869585 6.946778 6.785780 31 C 9.999546 10.284676 10.206437 10.434255 10.433364 32 H 5.545078 6.156671 6.827321 6.427616 5.617475 33 H 5.554096 6.156226 6.029400 4.912753 3.902640 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382175 3.706150 2.727277 37 H 5.538454 6.342152 7.176935 7.585795 7.140505 38 H 7.184677 7.807652 8.355367 8.744845 8.444618 39 H 9.206362 9.654386 9.957173 10.338464 10.192677 40 H 8.290662 8.543309 8.221527 8.237897 8.248054 41 H 5.938997 6.356910 6.161928 6.097058 5.930179 42 H 4.315948 5.255399 5.274476 4.259533 2.958185 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488300 5.517896 4.955752 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325427 9.051926 9.463195 10.891764 33 H 5.004946 6.456870 8.791495 8.601553 9.775747 34 H 2.958483 3.054352 4.257485 4.664574 6.008184 35 H 4.881896 5.286494 6.702436 6.299588 7.006752 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468930 3.733063 4.043133 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201734 7.348504 43 H 3.087605 4.117348 6.093126 6.141652 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915173 13.234548 13.615062 12.741047 11.366026 33 H 11.059411 12.181470 12.161590 11.015820 9.766572 34 H 6.925907 8.205642 8.662975 7.960911 6.633988 35 H 8.109463 8.965428 8.855013 7.866464 6.880009 36 H 6.272928 7.337073 7.316464 6.227062 4.935392 37 H 2.908881 4.244456 5.283868 5.315227 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615429 9.730294 9.748834 8.657918 7.388601 43 H 8.523314 9.739219 9.983626 9.070105 7.753130 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451887 4.168915 0.000000 34 H 10.059084 5.528202 6.130952 0.000000 35 H 9.979562 7.856900 7.020270 4.186049 0.000000 36 H 8.635646 6.863086 4.858803 3.969499 5.130490 37 H 6.626122 9.746417 9.768505 4.951927 7.499817 38 H 4.586281 11.770459 11.275066 6.809475 8.467494 39 H 2.674206 14.048227 13.162648 8.982823 9.873142 40 H 2.674191 13.215145 11.196195 8.583224 8.042638 41 H 4.599868 10.737711 8.880605 6.245270 6.215767 42 H 11.057461 5.194264 2.568160 4.799963 6.248134 43 H 11.346106 4.809642 3.514659 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626194 2.241148 0.000000 39 H 8.338175 4.694479 2.459336 0.000000 40 H 6.546308 6.338283 4.959182 4.301983 0.000000 41 H 4.127248 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849655 10.700982 8.920949 43 H 3.241993 6.968883 8.559664 10.612466 9.504707 41 42 43 41 H 0.000000 42 H 6.565860 0.000000 43 H 7.118311 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277753 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967791285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2814 1305. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000147 -0.000000184 -0.000000975 2 9 0.000000124 0.000001419 -0.000000066 3 9 0.000000249 0.000001305 0.000001050 4 8 0.000000071 0.000000931 -0.000000855 5 1 0.000000129 0.000001243 -0.000000944 6 7 0.000000375 0.000002525 0.000000062 7 7 0.000000238 0.000001921 -0.000000503 8 7 0.000000291 0.000001589 -0.000000067 9 7 -0.000000118 -0.000000683 0.000000019 10 7 -0.000000500 -0.000003699 0.000000609 11 6 0.000000334 0.000002512 -0.000000368 12 6 0.000000280 0.000001927 0.000000411 13 6 0.000000047 0.000000951 -0.000000010 14 6 0.000000282 0.000000815 -0.000000274 15 6 0.000000026 0.000000768 0.000000321 16 6 0.000000110 0.000001068 -0.000000119 17 6 0.000000384 0.000001311 0.000000200 18 6 0.000000235 0.000001257 0.000000895 19 6 0.000000182 0.000001201 0.000001126 20 6 0.000000301 0.000001135 0.000000701 21 6 -0.000000033 0.000000264 0.000000066 22 6 -0.000000050 -0.000000239 -0.000000272 23 6 -0.000000180 -0.000000794 -0.000001024 24 6 -0.000000169 -0.000001041 -0.000000396 25 6 -0.000000243 -0.000001580 -0.000000192 26 6 -0.000000288 -0.000002011 -0.000000636 27 6 -0.000000384 -0.000002513 -0.000000341 28 6 -0.000000379 -0.000002740 0.000000185 29 6 -0.000000338 -0.000002283 0.000000671 30 6 -0.000000260 -0.000001894 0.000000349 31 6 -0.000000465 -0.000003241 0.000000545 32 1 0.000000383 0.000002818 -0.000000721 33 1 0.000000345 0.000001880 0.000000799 34 1 0.000000103 0.000001002 -0.000000590 35 1 0.000000263 0.000001130 0.000001077 36 1 0.000000047 0.000000070 0.000000436 37 1 -0.000000256 -0.000001045 -0.000001381 38 1 -0.000000341 -0.000001940 -0.000001056 39 1 -0.000000457 -0.000002880 -0.000000675 40 1 -0.000000294 -0.000002404 0.000001093 41 1 -0.000000165 -0.000001437 0.000000686 42 1 0.000000133 0.000000825 0.000000450 43 1 0.000000133 0.000000740 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000034 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= 2.77D-11 DEPred=-7.55D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.98421266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51188 0.48812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 -0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000026 0.000004 NO Predicted change in Energy=-1.246513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646304 5.301174 7.296622 2 9 0 -1.111850 7.921398 3.842653 3 9 0 3.888662 9.620269 3.883444 4 8 0 3.115074 5.624586 4.903701 5 1 0 3.257132 5.387644 3.965594 6 7 0 5.256359 7.457101 0.950238 7 7 0 4.349534 6.053171 2.457979 8 7 0 4.951259 7.088502 3.082114 9 7 0 2.054173 7.542694 8.479314 10 7 0 -0.390699 9.413250 15.446719 11 6 0 4.555750 6.320162 1.180948 12 6 0 5.483434 7.914726 2.169803 13 6 0 4.939468 7.173650 4.534511 14 6 0 3.539694 6.927067 5.063238 15 6 0 2.419457 8.005471 4.927332 16 6 0 1.063553 7.509372 4.595156 17 6 0 0.117143 8.360187 4.154938 18 6 0 0.345664 9.791511 4.256642 19 6 0 1.633307 10.180027 4.202767 20 6 0 2.658823 9.344521 4.365243 21 6 0 3.075360 7.577894 6.296563 22 6 0 2.296008 6.917904 7.364736 23 6 0 1.008615 5.522755 8.872122 24 6 0 1.323588 6.765072 9.351143 25 6 0 0.953259 7.318339 10.667594 26 6 0 0.296721 6.535736 11.627004 27 6 0 -0.052164 7.069655 12.857120 28 6 0 0.257872 8.404602 13.144297 29 6 0 0.916805 9.196099 12.197417 30 6 0 1.260019 8.651456 10.969030 31 6 0 -0.101418 8.963266 14.419652 32 1 0 4.187744 5.672884 0.398156 33 1 0 6.011157 8.818585 2.437662 34 1 0 0.834430 6.458570 4.722404 35 1 0 -0.485746 10.427485 4.555492 36 1 0 3.702594 8.371888 6.689582 37 1 0 0.444431 4.734132 9.347969 38 1 0 0.058125 5.498471 11.419033 39 1 0 -0.559756 6.460553 13.596407 40 1 0 1.154640 10.228783 12.426644 41 1 0 1.769816 9.255019 10.227737 42 1 0 5.325953 8.148623 4.820326 43 1 0 5.584705 6.391745 4.943958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138374 0.000000 3 F 5.944117 5.281377 0.000000 4 O 2.826297 4.926261 4.195812 0.000000 5 H 3.701080 5.052032 4.280267 0.977940 0.000000 6 N 7.612957 7.009687 3.892761 4.855211 4.167965 7 N 5.593337 5.935849 3.868920 2.772928 1.977162 8 N 5.646180 6.167124 2.860260 2.972003 2.558030 9 N 2.567007 5.627232 5.366907 4.194002 5.144416 10 N 9.353215 11.721776 12.331469 11.738810 12.701512 11 C 6.848699 6.462996 4.317313 4.051945 3.210957 12 C 6.916538 6.804134 2.896332 4.281129 3.816730 13 C 4.688321 6.136468 2.741172 2.421634 2.518678 14 C 3.349098 4.910741 2.960916 1.379206 1.911671 15 C 3.677570 3.695094 2.419884 2.480535 2.911985 16 C 3.537465 2.338462 3.597730 2.802919 3.116066 17 C 4.643928 1.341820 3.985708 4.126954 4.327978 18 C 5.576403 2.406877 3.566712 5.044956 5.287287 19 C 5.777137 3.573090 2.345619 4.841383 5.065570 20 C 5.095766 4.064032 1.349323 3.786293 4.021762 21 C 2.868061 4.865429 3.264337 2.399386 3.203694 22 C 1.743722 5.002556 4.686013 2.898316 3.849627 23 C 1.714043 5.961998 7.069031 4.493986 5.398898 24 C 2.543265 6.132856 6.680381 4.928476 5.885579 25 C 3.989074 7.155989 7.742103 6.384724 7.345217 26 C 4.700821 8.031205 9.076293 7.346844 8.293332 27 C 6.077125 9.116415 10.127319 8.681964 9.635343 28 C 6.764193 9.414362 10.021171 9.154208 10.116629 29 C 6.302412 8.691512 8.839344 8.413464 9.367197 30 C 4.985999 7.546125 7.619310 7.027901 7.980542 31 C 8.197744 10.676113 11.285569 10.585175 11.547825 32 H 7.361109 6.708656 5.274328 4.631726 3.697839 33 H 7.418464 7.315475 2.690347 4.966917 4.657315 34 H 2.936887 2.588789 4.475324 2.435105 2.754838 35 H 6.191808 2.679667 4.498744 6.012902 6.305324 36 H 3.745144 5.611311 3.076928 3.328996 4.065004 37 H 2.444188 6.548983 8.099264 5.260871 6.108054 38 H 4.422161 8.039960 9.404644 7.197944 8.111701 39 H 6.774817 9.877985 11.140640 9.474511 10.415005 40 H 7.130230 9.173108 8.990630 9.035298 9.972285 41 H 4.923371 7.131048 6.698729 6.582942 7.508871 42 H 5.270656 6.515579 2.260374 3.356441 3.554376 43 H 4.715440 6.956763 3.797975 2.586354 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182194 6.613912 6.142407 0.000000 10 N 15.680043 14.229101 13.668373 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811441 15.412552 12 C 1.322241 2.198673 1.340958 7.190839 14.595462 13 C 3.609401 2.432176 1.454939 4.901285 12.349202 14 C 4.488278 2.864770 2.437915 3.775625 11.377424 15 C 4.915892 3.692475 3.264304 3.600579 10.978904 16 C 5.555878 4.181593 4.192932 4.008631 11.112877 17 C 6.123496 5.110296 5.112417 4.808389 11.352143 18 C 6.363702 5.765531 5.467840 5.080073 11.220657 19 C 5.578511 5.239573 4.671424 5.041975 11.450371 20 C 4.687409 4.162829 3.462846 4.531861 11.493625 21 C 5.775339 4.322387 3.753823 2.410075 9.955272 22 C 7.085210 5.388970 5.041857 1.300434 8.874885 23 C 9.194633 7.251504 7.177757 2.308168 7.766554 24 C 9.301656 7.561671 7.250195 1.377874 6.863503 25 C 10.628402 8.974024 8.577665 2.459861 5.388406 26 C 11.808482 10.036392 9.746046 3.743067 4.831445 27 C 13.042406 11.338003 10.981135 4.881148 3.508998 28 C 13.212785 11.681965 11.180676 5.072637 2.595990 29 C 12.180101 10.794363 10.188598 4.225121 3.509229 30 C 10.852346 9.419882 8.847119 2.838789 4.832691 31 C 14.573930 13.090502 12.553249 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564662 16.168232 33 H 2.153088 3.226285 2.128824 7.333974 14.511132 34 H 5.897436 4.200943 4.476119 4.096031 11.191158 35 H 7.402216 6.849388 6.548334 5.492685 10.938763 36 H 6.015903 4.868413 4.027415 2.570602 9.722496 37 H 10.054406 8.028801 8.069417 3.351693 7.732163 38 H 11.851310 9.951099 9.796692 4.099391 5.634643 39 H 13.955138 12.179148 11.887639 5.847075 3.488647 40 H 12.498569 11.270198 10.563897 4.858565 3.489129 41 H 10.072759 8.790672 8.116361 2.463717 5.650720 42 H 3.932000 3.305298 2.070177 4.945694 12.132585 43 H 4.146395 2.796492 2.086429 5.127190 12.455639 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058679 3.622922 1.516484 0.000000 15 C 4.630271 4.123125 2.682665 1.560883 0.000000 16 C 5.026577 5.057865 3.890900 2.586398 1.481530 17 C 5.719052 5.739014 4.980639 3.820039 2.454193 18 C 6.263784 5.854392 5.294662 4.365486 2.817868 19 C 5.707069 4.907955 4.480967 3.867360 2.423164 20 C 4.783808 3.852623 3.153201 2.665936 1.471834 21 C 5.472016 4.789826 2.596756 1.469787 1.577284 22 C 6.610822 6.175814 3.881168 2.616054 2.671887 23 C 8.507184 8.406344 6.082099 4.783937 4.869879 24 C 8.797551 8.378406 6.036677 4.829441 4.723307 25 C 10.196604 9.648348 7.316113 6.184783 5.964268 26 C 11.282990 10.873926 8.500911 7.331646 7.179953 27 C 12.574879 12.065477 9.705309 8.582912 8.358600 28 C 12.881706 12.164950 9.877297 8.846297 8.505896 29 C 11.953054 11.092748 8.887758 7.932500 7.518623 30 C 10.587885 9.788075 7.558128 6.561160 6.185767 31 C 14.280704 13.503660 11.239630 10.244330 9.867944 32 H 1.080353 3.137420 4.463947 4.874006 5.392703 33 H 3.152722 1.080370 2.872473 4.071808 4.445214 34 H 5.138997 5.499946 4.171089 2.766606 2.224232 35 H 7.326277 6.901926 6.326202 5.358629 3.800608 36 H 5.939907 4.879426 2.758617 2.181522 2.210481 37 H 9.280014 9.329191 7.023246 5.722633 5.843322 38 H 11.212590 10.991839 8.604091 7.386362 7.348682 39 H 13.428764 13.007769 10.623932 9.478296 9.295985 40 H 12.381864 11.370845 9.270627 8.414842 7.923545 41 H 9.910560 8.973163 6.840440 5.934971 5.484314 42 H 4.145063 2.665480 1.087029 2.177596 2.911986 43 H 3.901808 3.166333 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635688 3.734914 4.063572 3.637938 2.650372 22 C 3.088585 4.138893 4.660655 4.591151 3.875186 23 C 4.716154 5.576519 6.321743 6.624447 6.135229 24 C 4.820894 5.567805 6.005798 6.185760 5.770235 25 C 6.076443 6.648249 6.898264 7.102514 6.836226 26 C 7.140230 7.693675 8.057586 8.377745 8.136459 27 C 8.348547 8.798983 9.029672 9.349494 9.199806 28 C 8.633561 8.990570 8.995645 9.219268 9.149852 29 C 7.788514 8.125249 7.983522 8.086773 8.024936 30 C 6.478366 6.915407 6.869638 6.946811 6.785794 31 C 9.999585 10.284737 10.206500 10.434295 10.433381 32 H 5.545094 6.156688 6.827341 6.427641 5.617500 33 H 5.554062 6.156181 6.029352 4.912708 3.902605 34 H 1.082993 2.110133 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477800 4.390901 4.382180 3.706152 2.727274 37 H 5.538457 6.342157 7.176938 7.585796 7.140502 38 H 7.184700 7.807687 8.355401 8.744865 8.444625 39 H 9.206393 9.654436 9.957222 10.338495 10.192689 40 H 8.290700 8.543370 8.221592 8.237939 8.248071 41 H 5.939029 6.356960 6.161981 6.097092 5.930192 42 H 4.315946 5.255397 5.274476 4.259532 2.958184 43 H 4.670285 5.864430 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207700 4.267531 2.792416 29 C 6.488299 5.517896 4.955751 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831520 7.726771 6.621509 5.705478 4.230375 32 H 6.297434 7.325435 9.051934 9.463205 10.891776 33 H 5.004931 6.456856 8.791484 8.601538 9.775728 34 H 2.958485 3.054360 4.257493 4.664595 6.008211 35 H 4.881903 5.286508 6.702446 6.299622 7.006805 36 H 1.085501 2.132695 4.487601 3.914771 4.949079 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899377 4.635143 3.406685 41 H 4.468929 3.733063 4.043132 2.677195 2.147317 42 H 2.751395 4.143581 6.477008 6.201729 7.348494 43 H 3.087605 4.117347 6.093129 6.141643 7.420841 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915184 13.234560 13.615076 12.741062 11.366039 33 H 11.059393 12.181450 12.161567 11.015796 9.766549 34 H 6.925936 8.205674 8.663010 7.960946 6.634019 35 H 8.109516 8.965492 8.855089 7.866542 6.880076 36 H 6.272922 7.337066 7.316455 6.227053 4.935383 37 H 2.908882 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615418 9.730281 9.748818 8.657901 7.388587 43 H 8.523298 9.739198 9.983602 9.070080 7.753109 31 32 33 34 35 31 C 0.000000 32 H 15.027505 0.000000 33 H 13.451862 4.168915 0.000000 34 H 10.059122 5.528213 6.130923 0.000000 35 H 9.979645 7.856920 7.020222 4.186049 0.000000 36 H 8.635637 6.863093 4.858789 3.969501 5.130498 37 H 6.626123 9.746425 9.768497 4.951932 7.499822 38 H 4.586281 11.770468 11.275051 6.809500 8.467537 39 H 2.674206 14.048239 13.162629 8.982855 9.873204 40 H 2.674191 13.215161 11.196168 8.583260 8.042723 41 H 4.599868 10.737725 8.880581 6.245300 6.215835 42 H 11.057444 5.194265 2.568159 4.799963 6.248135 43 H 11.346079 4.809634 3.514673 4.755908 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626190 2.241150 0.000000 39 H 8.338168 4.694481 2.459336 0.000000 40 H 6.546297 6.338283 4.959182 4.301983 0.000000 41 H 4.127238 4.792604 4.296595 4.958213 2.482307 42 H 2.485812 7.482483 8.849647 10.700969 8.920930 43 H 3.241992 6.968888 8.559651 10.612446 9.504680 41 42 43 41 H 0.000000 42 H 6.565845 0.000000 43 H 7.118289 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277739 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3957399749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000034 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2163 364. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000007 -0.000000142 -0.000001094 2 9 0.000000420 0.000001544 -0.000000018 3 9 0.000000228 0.000001220 0.000000941 4 8 0.000000086 0.000000726 -0.000000779 5 1 0.000000094 0.000001337 -0.000000803 6 7 0.000000442 0.000002524 0.000000292 7 7 0.000000100 0.000001943 -0.000000577 8 7 0.000000180 0.000001599 -0.000000036 9 7 -0.000000122 -0.000000583 -0.000000074 10 7 -0.000000548 -0.000003689 0.000000661 11 6 0.000000324 0.000002473 -0.000000446 12 6 0.000000454 0.000002040 0.000000237 13 6 0.000000253 0.000000972 0.000000043 14 6 -0.000000137 0.000000725 -0.000000164 15 6 0.000000467 0.000001111 0.000000055 16 6 0.000000222 0.000001008 -0.000000093 17 6 -0.000000290 0.000001232 0.000000151 18 6 0.000000394 0.000001329 0.000000821 19 6 0.000000413 0.000000977 0.000001147 20 6 -0.000000021 0.000001243 0.000000884 21 6 0.000000137 0.000000210 0.000000060 22 6 -0.000000059 -0.000000224 -0.000000318 23 6 -0.000000164 -0.000000896 -0.000000956 24 6 -0.000000239 -0.000001160 -0.000000472 25 6 -0.000000241 -0.000001659 -0.000000221 26 6 -0.000000409 -0.000002108 -0.000000475 27 6 -0.000000415 -0.000002630 -0.000000414 28 6 -0.000000391 -0.000002622 0.000000287 29 6 -0.000000282 -0.000002332 0.000000564 30 6 -0.000000196 -0.000001549 0.000000512 31 6 -0.000000393 -0.000003289 0.000000355 32 1 0.000000307 0.000002835 -0.000000703 33 1 0.000000358 0.000001819 0.000000801 34 1 0.000000094 0.000000923 -0.000000578 35 1 0.000000192 0.000001105 0.000001111 36 1 0.000000027 0.000000028 0.000000457 37 1 -0.000000218 -0.000000990 -0.000001378 38 1 -0.000000348 -0.000001920 -0.000001063 39 1 -0.000000473 -0.000002877 -0.000000678 40 1 -0.000000294 -0.000002415 0.000001093 41 1 -0.000000182 -0.000001480 0.000000729 42 1 0.000000193 0.000000849 0.000000452 43 1 0.000000044 0.000000796 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000082 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= -4.55D-12 DEPred=-1.25D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.19876641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22872 -0.22872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00001 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 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-2.48408 0.00000 -0.00000 0.00002 0.00002 -2.48406 D56 0.52023 0.00000 -0.00000 0.00001 0.00001 0.52024 D57 1.22963 0.00000 -0.00000 0.00003 0.00003 1.22966 D58 -2.04924 0.00000 -0.00000 0.00002 0.00002 -2.04922 D59 -0.20644 0.00000 -0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 -0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 -0.00000 0.00001 0.00001 -0.20998 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 -0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 -0.00000 0.00001 0.00001 0.50814 D69 0.50614 -0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 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0.00490 D92 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 0.00000 -0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.863677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646403 5.301134 7.296651 2 9 0 -1.111856 7.921452 3.842793 3 9 0 3.888677 9.620245 3.883411 4 8 0 3.115080 5.624572 4.903693 5 1 0 3.257093 5.387648 3.965575 6 7 0 5.256342 7.457099 0.950205 7 7 0 4.349439 6.053210 2.457937 8 7 0 4.951241 7.088492 3.082079 9 7 0 2.054202 7.542682 8.479312 10 7 0 -0.390841 9.413294 15.446643 11 6 0 4.555659 6.320204 1.180908 12 6 0 5.483463 7.914692 2.169773 13 6 0 4.939481 7.173622 4.534478 14 6 0 3.539715 6.927049 5.063230 15 6 0 2.419490 8.005464 4.927354 16 6 0 1.063568 7.509387 4.595214 17 6 0 0.117153 8.360220 4.155043 18 6 0 0.345698 9.791540 4.256759 19 6 0 1.633344 10.180035 4.202841 20 6 0 2.658856 9.344515 4.365267 21 6 0 3.075414 7.577871 6.296571 22 6 0 2.296064 6.917881 7.364747 23 6 0 1.008694 5.522721 8.872142 24 6 0 1.323629 6.765054 9.351146 25 6 0 0.953265 7.318334 10.667582 26 6 0 0.296763 6.535720 11.627007 27 6 0 -0.052158 7.069652 12.857107 28 6 0 0.257805 8.404623 13.144252 29 6 0 0.916703 9.196131 12.197357 30 6 0 1.259955 8.651475 10.968987 31 6 0 -0.101526 8.963301 14.419590 32 1 0 4.187597 5.672962 0.398111 33 1 0 6.011252 8.818510 2.437638 34 1 0 0.834437 6.458586 4.722458 35 1 0 -0.485692 10.427521 4.555651 36 1 0 3.702663 8.371854 6.689586 37 1 0 0.444524 4.734093 9.347995 38 1 0 0.058225 5.498437 11.419061 39 1 0 -0.559723 6.460542 13.596406 40 1 0 1.154481 10.228834 12.426560 41 1 0 1.769724 9.255047 10.227682 42 1 0 5.325983 8.148588 4.820295 43 1 0 5.584716 6.391706 4.943904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138404 0.000000 3 F 5.944133 5.281371 0.000000 4 O 2.826282 4.926273 4.195810 0.000000 5 H 3.701064 5.052025 4.280248 0.977940 0.000000 6 N 7.612964 7.009753 3.892737 4.855227 4.167983 7 N 5.593315 5.935816 3.868851 2.772922 1.977161 8 N 5.646169 6.167144 2.860236 2.972007 2.558041 9 N 2.567007 5.627139 5.366923 4.194002 5.144408 10 N 9.353213 11.721552 12.331481 11.738811 12.701503 11 C 6.848692 6.462999 4.317251 4.051950 3.210966 12 C 6.916545 6.804211 2.896344 4.281145 3.816750 13 C 4.688302 6.136478 2.741175 2.421634 2.518687 14 C 3.349089 4.910745 2.960920 1.379207 1.911669 15 C 3.677585 3.695096 2.419885 2.480535 2.911968 16 C 3.537490 2.338462 3.597725 2.802925 3.116051 17 C 4.643954 1.341820 3.985705 4.126962 4.327967 18 C 5.576426 2.406878 3.566712 5.044961 5.287275 19 C 5.777154 3.573087 2.345619 4.841382 5.065553 20 C 5.095783 4.064033 1.349322 3.786294 4.021746 21 C 2.868060 4.865419 3.264357 2.399387 3.203690 22 C 1.743723 5.002523 4.686031 2.898313 3.849618 23 C 1.714043 5.961962 7.069047 4.493976 5.398883 24 C 2.543265 6.132764 6.680397 4.928472 5.885568 25 C 3.989074 7.155852 7.742119 6.384723 7.345207 26 C 4.700821 8.031092 9.076311 7.346840 8.293320 27 C 6.077125 9.116270 10.127336 8.681962 9.635332 28 C 6.764192 9.414168 10.021185 9.154208 10.116619 29 C 6.302411 8.691294 8.839355 8.413467 9.367188 30 C 4.985999 7.545929 7.619323 7.027903 7.980533 31 C 8.197742 10.675900 11.285582 10.585176 11.547815 32 H 7.361099 6.708633 5.274249 4.631728 3.697843 33 H 7.418480 7.315589 2.690420 4.966938 4.657338 34 H 2.936912 2.588792 4.475318 2.435110 2.754822 35 H 6.191830 2.679669 4.498745 6.012904 6.305311 36 H 3.745138 5.611300 3.076963 3.328998 4.065004 37 H 2.444189 6.548956 8.099280 5.260860 6.108038 38 H 4.422161 8.039896 9.404663 7.197937 8.111688 39 H 6.774816 9.877857 11.140658 9.474507 10.414994 40 H 7.130230 9.172859 8.990640 9.035303 9.972278 41 H 4.923371 7.130833 6.698739 6.582947 7.508863 42 H 5.270639 6.515587 2.260392 3.356442 3.554383 43 H 4.715408 6.956770 3.797981 2.586351 2.717184 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182205 6.613894 6.142414 0.000000 10 N 15.680054 14.229086 13.668394 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811430 15.412536 12 C 1.322241 2.198673 1.340958 7.190862 14.595497 13 C 3.609401 2.432179 1.454939 4.901301 12.349243 14 C 4.488289 2.864751 2.437916 3.775627 11.377431 15 C 4.915908 3.692427 3.264298 3.600556 10.978861 16 C 5.555914 4.181549 4.192939 4.008576 11.112771 17 C 6.123551 5.110255 5.112431 4.808308 11.351971 18 C 6.363752 5.765485 5.467849 5.079991 11.220476 19 C 5.578542 5.239518 4.671423 5.041920 11.450253 20 C 4.687421 4.162771 3.462837 4.531840 11.493576 21 C 5.775350 4.322365 3.753822 2.410076 9.955276 22 C 7.085220 5.388950 5.041857 1.300434 8.874885 23 C 9.194640 7.251484 7.177753 2.308169 7.766552 24 C 9.301665 7.561652 7.250199 1.377874 6.863502 25 C 10.628412 8.974007 8.577674 2.459862 5.388405 26 C 11.808491 10.036376 9.746052 3.743067 4.831444 27 C 13.042416 11.337987 10.981145 4.881148 3.508997 28 C 13.212796 11.681950 11.180692 5.072638 2.595990 29 C 12.180112 10.794347 10.188618 4.225123 3.509229 30 C 10.852356 9.419865 8.847137 2.838791 4.832691 31 C 14.573940 13.090487 12.553267 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564638 16.168194 33 H 2.153087 3.226285 2.128824 7.334016 14.511194 34 H 5.897472 4.200908 4.476126 4.095979 11.191057 35 H 7.402270 6.849342 6.548341 5.492584 10.938527 36 H 6.015912 4.868396 4.027416 2.570616 9.722521 37 H 10.054414 8.028781 8.069411 3.351693 7.732158 38 H 11.851318 9.951082 9.796691 4.099389 5.634641 39 H 13.955148 12.179133 11.887646 5.847075 3.488645 40 H 12.498580 11.270183 10.563923 4.858568 3.489130 41 H 10.072770 8.790655 8.116382 2.463721 5.650720 42 H 3.931998 3.305296 2.070177 4.945712 12.132634 43 H 4.146388 2.796519 2.086431 5.127219 12.455713 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058674 3.622940 1.516484 0.000000 15 C 4.630246 4.123157 2.682661 1.560879 0.000000 16 C 5.026564 5.057916 3.890904 2.586399 1.481531 17 C 5.719045 5.739084 4.980646 3.820041 2.454194 18 C 6.263769 5.854460 5.294664 4.365484 2.817868 19 C 5.707039 4.908010 4.480965 3.867355 2.423160 20 C 4.783770 3.852660 3.153198 2.665934 1.471835 21 C 5.472007 4.789845 2.596755 1.469787 1.577285 22 C 6.610813 6.175832 3.881170 2.616052 2.671882 23 C 8.507174 8.406356 6.082095 4.783932 4.869877 24 C 8.797540 8.378425 6.036689 4.829441 4.723289 25 C 10.196592 9.648372 7.316134 6.184786 5.964241 26 C 11.282980 10.873946 8.500925 7.331646 7.179935 27 C 12.574867 12.065501 9.705330 8.582914 8.358575 28 C 12.881691 12.164980 9.877331 8.846303 8.505858 29 C 11.953038 11.092783 8.887801 7.932508 7.518577 30 C 10.587870 9.788107 7.558166 6.561167 6.185724 31 C 14.280687 13.503692 11.239668 10.244336 9.867903 32 H 1.080353 3.137420 4.463949 4.873995 5.392663 33 H 3.152722 1.080370 2.872470 4.071837 4.445277 34 H 5.138990 5.499990 4.171091 2.766607 2.224232 35 H 7.326265 6.901995 6.326200 5.358623 3.800606 36 H 5.939900 4.879443 2.758618 2.181524 2.210483 37 H 9.280005 9.329201 7.023239 5.722628 5.843323 38 H 11.212582 10.991853 8.604092 7.386358 7.348675 39 H 13.428754 13.007790 10.623948 9.478297 9.295965 40 H 12.381845 11.370885 9.270680 8.414853 7.923491 41 H 9.910543 8.973200 6.840487 5.934981 5.484262 42 H 4.145061 2.665479 1.087030 2.177597 2.911983 43 H 3.901822 3.166314 1.093321 2.117277 3.552907 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758798 2.369145 1.346057 0.000000 20 C 2.442441 2.733732 2.358455 1.332723 0.000000 21 C 2.635684 3.734905 4.063559 3.637929 2.650375 22 C 3.088565 4.138864 4.660626 4.591132 3.875184 23 C 4.716138 5.576492 6.321720 6.624434 6.135232 24 C 4.820845 5.567730 6.005726 6.185714 5.770220 25 C 6.076373 6.648140 6.898155 7.102444 6.836199 26 C 7.140177 7.693588 8.057501 8.377692 8.136442 27 C 8.348478 8.798872 9.029560 9.349424 9.199780 28 C 8.633467 8.990419 8.995488 9.219167 9.149811 29 C 7.788405 8.125075 7.983337 8.086651 8.024884 30 C 6.478264 6.915248 6.869470 6.946700 6.785746 31 C 9.999483 10.284573 10.206328 10.434183 10.433333 32 H 5.545060 6.156656 6.827301 6.427588 5.617444 33 H 5.554144 6.156291 6.029468 4.912817 3.902690 34 H 1.082993 2.110134 3.400636 3.841541 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331266 36 H 3.477796 4.390891 4.382165 3.706143 2.727281 37 H 5.538447 6.342138 7.176923 7.585788 7.140507 38 H 7.184673 7.807639 8.355355 8.744838 8.444621 39 H 9.206335 9.654339 9.957126 10.338435 10.192668 40 H 8.290575 8.543170 8.221375 8.237794 8.248007 41 H 5.938912 6.356780 6.161786 6.096959 5.930133 42 H 4.315950 5.255403 5.274477 4.259531 2.958184 43 H 4.670287 5.864435 6.283180 5.523944 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723358 3.020314 2.507307 1.401420 27 C 7.285646 5.975216 4.404356 3.778536 2.422136 28 C 7.450717 6.306155 5.207698 4.267531 2.792416 29 C 6.488303 5.517897 4.955750 3.765188 2.422328 30 C 5.126401 4.131515 3.774784 2.485970 1.400774 31 C 8.831523 7.726771 6.621507 5.705478 4.230374 32 H 6.297417 7.325417 9.051917 9.463182 10.891748 33 H 5.004967 6.456889 8.791510 8.601574 9.775772 34 H 2.958481 3.054341 4.257474 4.664545 6.008143 35 H 4.881883 5.286470 6.702414 6.299530 7.006664 36 H 1.085500 2.132698 4.487602 3.914781 4.949095 37 H 4.931515 3.482873 1.080120 2.213061 2.945918 38 H 6.298205 4.843574 2.718599 2.735295 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949414 6.155288 5.899376 4.635143 3.406685 41 H 4.468935 3.733065 4.043131 2.677196 2.147317 42 H 2.751394 4.143583 6.477007 6.201743 7.348519 43 H 3.087603 4.117350 6.093124 6.141664 7.420880 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915161 13.234533 13.615042 12.741023 11.366004 33 H 11.059431 12.181493 12.161622 11.015858 9.766608 34 H 6.925882 8.205606 8.662920 7.960844 6.633924 35 H 8.109404 8.965345 8.854885 7.866302 6.879862 36 H 6.272931 7.337079 7.316477 6.227081 4.935411 37 H 2.908881 4.244455 5.283865 5.315224 4.317225 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615435 9.730306 9.748859 8.657952 7.388632 43 H 8.523324 9.739237 9.983663 9.070155 7.753176 31 32 33 34 35 31 C 0.000000 32 H 15.027467 0.000000 33 H 13.451921 4.168916 0.000000 34 H 10.059025 5.528189 6.130992 0.000000 35 H 9.979420 7.856882 7.020340 4.186050 0.000000 36 H 8.635660 6.863078 4.858822 3.969497 5.130474 37 H 6.626118 9.746409 9.768518 4.951918 7.499799 38 H 4.586281 11.770451 11.275078 6.809470 8.467475 39 H 2.674206 14.048214 13.162668 8.982797 9.873078 40 H 2.674191 13.215118 11.196240 8.583146 8.042441 41 H 4.599868 10.737686 8.880648 6.245194 6.215589 42 H 11.057489 5.194262 2.568160 4.799965 6.248130 43 H 11.346147 4.809654 3.514638 4.755908 7.299890 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626190 2.241153 0.000000 39 H 8.338178 4.694479 2.459337 0.000000 40 H 6.546333 6.338279 4.959182 4.301983 0.000000 41 H 4.127275 4.792602 4.296596 4.958214 2.482307 42 H 2.485813 7.482478 8.849649 10.700989 8.920993 43 H 3.241993 6.968878 8.559655 10.612476 9.504771 41 42 43 41 H 0.000000 42 H 6.565901 0.000000 43 H 7.118370 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277775 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3984055490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000051 -0.000024 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2423 2035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 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 -0.000000294 -0.000000279 -0.000000878 2 9 0.000000041 0.000001354 -0.000000046 3 9 0.000000373 0.000001386 0.000001070 4 8 0.000000033 0.000001191 -0.000000870 5 1 0.000000186 0.000001166 -0.000001079 6 7 0.000000370 0.000002625 -0.000000133 7 7 0.000000363 0.000001868 -0.000000479 8 7 0.000000383 0.000001610 -0.000000086 9 7 -0.000000169 -0.000000796 0.000000111 10 7 -0.000000421 -0.000003715 0.000000551 11 6 0.000000292 0.000002472 -0.000000188 12 6 0.000000138 0.000001800 0.000000511 13 6 -0.000000119 0.000000976 -0.000000128 14 6 0.000000617 0.000000513 -0.000000385 15 6 -0.000000176 0.000000723 0.000000565 16 6 -0.000000012 0.000001039 -0.000000144 17 6 0.000000643 0.000001419 0.000000158 18 6 0.000000260 0.000001099 0.000000910 19 6 0.000000113 0.000001414 0.000001072 20 6 0.000000223 0.000001127 0.000000648 21 6 -0.000000176 0.000000337 0.000000013 22 6 -0.000000055 -0.000000250 -0.000000174 23 6 -0.000000158 -0.000000606 -0.000001112 24 6 -0.000000110 -0.000000998 -0.000000346 25 6 -0.000000241 -0.000001503 -0.000000169 26 6 -0.000000195 -0.000001882 -0.000000827 27 6 -0.000000380 -0.000002305 -0.000000249 28 6 -0.000000348 -0.000002851 0.000000072 29 6 -0.000000378 -0.000002296 0.000000819 30 6 -0.000000309 -0.000002218 0.000000229 31 6 -0.000000576 -0.000003199 0.000000732 32 1 0.000000464 0.000002817 -0.000000757 33 1 0.000000304 0.000001929 0.000000785 34 1 0.000000108 0.000001015 -0.000000603 35 1 0.000000280 0.000001162 0.000001072 36 1 0.000000087 0.000000145 0.000000472 37 1 -0.000000257 -0.000001077 -0.000001373 38 1 -0.000000375 -0.000001968 -0.000001078 39 1 -0.000000483 -0.000002867 -0.000000680 40 1 -0.000000250 -0.000002423 0.000001121 41 1 -0.000000103 -0.000001428 0.000000660 42 1 0.000000079 0.000000816 0.000000484 43 1 0.000000227 0.000000661 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 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 0.000000536 RMS 0.000000113 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.46D-11 DEPred=-5.86D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.73324464D-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: 0.25308 0.74692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00001 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.507987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646384 5.301142 7.296646 2 9 0 -1.111856 7.921423 3.842755 3 9 0 3.888666 9.620254 3.883422 4 8 0 3.115084 5.624576 4.903696 5 1 0 3.257111 5.387647 3.965581 6 7 0 5.256343 7.457106 0.950213 7 7 0 4.349471 6.053201 2.457949 8 7 0 4.951246 7.088500 3.082088 9 7 0 2.054194 7.542685 8.479312 10 7 0 -0.390799 9.413286 15.446663 11 6 0 4.555687 6.320194 1.180919 12 6 0 5.483449 7.914709 2.169779 13 6 0 4.939478 7.173635 4.534486 14 6 0 3.539710 6.927056 5.063232 15 6 0 2.419478 8.005464 4.927348 16 6 0 1.063563 7.509376 4.595199 17 6 0 0.117147 8.360200 4.155014 18 6 0 0.345680 9.791523 4.256725 19 6 0 1.633324 10.180028 4.202819 20 6 0 2.658840 9.344516 4.365260 21 6 0 3.075399 7.577878 6.296569 22 6 0 2.296051 6.917886 7.364745 23 6 0 1.008680 5.522727 8.872139 24 6 0 1.323620 6.765058 9.351146 25 6 0 0.953265 7.318336 10.667585 26 6 0 0.296726 6.535734 11.626996 27 6 0 -0.052185 7.069664 12.857100 28 6 0 0.257824 8.404619 13.144264 29 6 0 0.916758 9.196115 12.197383 30 6 0 1.259999 8.651462 10.969009 31 6 0 -0.101495 8.963294 14.419606 32 1 0 4.187644 5.672940 0.398124 33 1 0 6.011215 8.818542 2.437642 34 1 0 0.834438 6.458574 4.722445 35 1 0 -0.485717 10.427499 4.555604 36 1 0 3.702641 8.371866 6.689584 37 1 0 0.444511 4.734098 9.347992 38 1 0 0.058148 5.498463 11.419035 39 1 0 -0.559779 6.460563 13.596387 40 1 0 1.154572 10.228806 12.426601 41 1 0 1.769796 9.255024 10.227715 42 1 0 5.325972 8.148605 4.820302 43 1 0 5.584716 6.391725 4.943918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138397 0.000000 3 F 5.944129 5.281373 0.000000 4 O 2.826288 4.926269 4.195811 0.000000 5 H 3.701071 5.052027 4.280254 0.977940 0.000000 6 N 7.612963 7.009733 3.892745 4.855222 4.167977 7 N 5.593323 5.935827 3.868874 2.772924 1.977161 8 N 5.646173 6.167138 2.860244 2.972006 2.558037 9 N 2.567007 5.627164 5.366916 4.194003 5.144412 10 N 9.353215 11.721615 12.331472 11.738812 12.701507 11 C 6.848696 6.462999 4.317272 4.051948 3.210963 12 C 6.916543 6.804186 2.896341 4.281140 3.816743 13 C 4.688308 6.136475 2.741174 2.421634 2.518684 14 C 3.349092 4.910744 2.960919 1.379207 1.911670 15 C 3.677582 3.695095 2.419885 2.480535 2.911974 16 C 3.537485 2.338462 3.597727 2.802923 3.116056 17 C 4.643949 1.341820 3.985706 4.126959 4.327971 18 C 5.576421 2.406877 3.566712 5.044959 5.287279 19 C 5.777151 3.573089 2.345619 4.841383 5.065559 20 C 5.095779 4.064032 1.349322 3.786294 4.021751 21 C 2.868060 4.865422 3.264350 2.399387 3.203691 22 C 1.743723 5.002532 4.686025 2.898315 3.849622 23 C 1.714043 5.961973 7.069042 4.493980 5.398889 24 C 2.543265 6.132789 6.680391 4.928475 5.885573 25 C 3.989074 7.155889 7.742111 6.384725 7.345211 26 C 4.700821 8.031105 9.076301 7.346844 8.293326 27 C 6.077125 9.116294 10.127326 8.681965 9.635338 28 C 6.764193 9.414222 10.021177 9.154209 10.116624 29 C 6.302412 8.691371 8.839349 8.413466 9.367190 30 C 4.985999 7.546002 7.619317 7.027902 7.980536 31 C 8.197744 10.675959 11.285573 10.585177 11.547820 32 H 7.361104 6.708641 5.274275 4.631728 3.697842 33 H 7.418475 7.315552 2.690397 4.966931 4.657330 34 H 2.936906 2.588791 4.475320 2.435109 2.754828 35 H 6.191826 2.679668 4.498744 6.012903 6.305315 36 H 3.745140 5.611303 3.076951 3.328998 4.065004 37 H 2.444188 6.548966 8.099275 5.260864 6.108044 38 H 4.422162 8.039879 9.404653 7.197945 8.111696 39 H 6.774817 9.877866 11.140647 9.474512 10.415000 40 H 7.130231 9.172956 8.990635 9.035300 9.972279 41 H 4.923371 7.130928 6.698736 6.582943 7.508864 42 H 5.270644 6.515584 2.260386 3.356441 3.554381 43 H 4.715418 6.956768 3.797979 2.586352 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613900 6.142412 0.000000 10 N 15.680049 14.229091 13.668387 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412540 12 C 1.322241 2.198673 1.340958 7.190855 14.595485 13 C 3.609401 2.432178 1.454939 4.901297 12.349231 14 C 4.488286 2.864758 2.437915 3.775627 11.377429 15 C 4.915903 3.692443 3.264300 3.600562 10.978871 16 C 5.555903 4.181564 4.192937 4.008590 11.112800 17 C 6.123534 5.110269 5.112427 4.808330 11.352019 18 C 6.363735 5.765499 5.467846 5.080013 11.220525 19 C 5.578532 5.239535 4.671423 5.041935 11.450284 20 C 4.687417 4.162790 3.462840 4.531845 11.493586 21 C 5.775346 4.322372 3.753822 2.410076 9.955274 22 C 7.085218 5.388957 5.041857 1.300434 8.874885 23 C 9.194639 7.251491 7.177755 2.308169 7.766553 24 C 9.301662 7.561659 7.250199 1.377874 6.863503 25 C 10.628408 8.974013 8.577672 2.459861 5.388405 26 C 11.808489 10.036384 9.746054 3.743068 4.831444 27 C 13.042413 11.337994 10.981145 4.881149 3.508997 28 C 13.212791 11.681955 11.180687 5.072638 2.595990 29 C 12.180106 10.794351 10.188609 4.225121 3.509229 30 C 10.852351 9.419869 8.847128 2.838789 4.832691 31 C 14.573935 13.090492 12.553261 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564646 16.168205 33 H 2.153087 3.226285 2.128824 7.334003 14.511173 34 H 5.897461 4.200920 4.476125 4.095992 11.191085 35 H 7.402252 6.849357 6.548338 5.492613 10.938593 36 H 6.015909 4.868402 4.027416 2.570612 9.722512 37 H 10.054412 8.028788 8.069413 3.351693 7.732162 38 H 11.851318 9.951092 9.796699 4.099392 5.634642 39 H 13.955146 12.179141 11.887649 5.847076 3.488646 40 H 12.498573 11.270185 10.563909 4.858565 3.489129 41 H 10.072764 8.790658 8.116369 2.463717 5.650720 42 H 3.931999 3.305296 2.070177 4.945707 12.132618 43 H 4.146390 2.796511 2.086431 5.127212 12.455692 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622934 1.516484 0.000000 15 C 4.630254 4.123147 2.682662 1.560881 0.000000 16 C 5.026568 5.057900 3.890903 2.586399 1.481530 17 C 5.719047 5.739061 4.980644 3.820040 2.454194 18 C 6.263773 5.854438 5.294663 4.365484 2.817868 19 C 5.707049 4.907992 4.480966 3.867357 2.423161 20 C 4.783782 3.852648 3.153199 2.665935 1.471834 21 C 5.472010 4.789839 2.596755 1.469787 1.577284 22 C 6.610816 6.175826 3.881170 2.616053 2.671884 23 C 8.507178 8.406353 6.082097 4.783934 4.869878 24 C 8.797544 8.378419 6.036686 4.829442 4.723294 25 C 10.196596 9.648365 7.316129 6.184785 5.964248 26 C 11.282984 10.873942 8.500927 7.331649 7.179935 27 C 12.574872 12.065495 9.705329 8.582915 8.358577 28 C 12.881695 12.164970 9.877321 8.846301 8.505867 29 C 11.953042 11.092768 8.887783 7.932504 7.518592 30 C 10.587874 9.788094 7.558149 6.561163 6.185739 31 C 14.280692 13.503681 11.239657 10.244334 9.867913 32 H 1.080353 3.137420 4.463948 4.873999 5.392676 33 H 3.152722 1.080370 2.872471 4.071827 4.445256 34 H 5.138993 5.499977 4.171091 2.766607 2.224232 35 H 7.326268 6.901972 6.326201 5.358625 3.800607 36 H 5.939902 4.879437 2.758618 2.181523 2.210483 37 H 9.280009 9.329198 7.023241 5.722630 5.843323 38 H 11.212587 10.991854 8.604103 7.386364 7.348669 39 H 13.428758 13.007787 10.623952 9.478299 9.295963 40 H 12.381849 11.370867 9.270655 8.414846 7.923511 41 H 9.910547 8.973182 6.840462 5.934974 5.484285 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901818 3.166320 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635685 3.734908 4.063563 3.637932 2.650374 22 C 3.088571 4.138872 4.660635 4.591138 3.875185 23 C 4.716143 5.576500 6.321727 6.624438 6.135231 24 C 4.820858 5.567751 6.005746 6.185727 5.770223 25 C 6.076392 6.648169 6.898184 7.102462 6.836205 26 C 7.140181 7.693597 8.057509 8.377695 8.136439 27 C 8.348488 8.798890 9.029578 9.349433 9.199780 28 C 8.633492 8.990461 8.995531 9.219193 9.149819 29 C 7.788443 8.125136 7.983402 8.086693 8.024901 30 C 6.478302 6.915307 6.869532 6.946741 6.785763 31 C 9.999511 10.284619 10.206375 10.434212 10.433344 32 H 5.545072 6.156666 6.827314 6.427605 5.617462 33 H 5.554118 6.156255 6.029430 4.912781 3.902662 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390894 4.382170 3.706147 2.727279 37 H 5.538451 6.342145 7.176930 7.585792 7.140506 38 H 7.184662 7.807626 8.355341 8.744827 8.444611 39 H 9.206337 9.654345 9.957130 10.338435 10.192664 40 H 8.290623 8.543248 8.221460 8.237850 8.248031 41 H 5.938964 6.356859 6.161872 6.097018 5.930159 42 H 4.315948 5.255401 5.274476 4.259532 2.958184 43 H 4.670286 5.864434 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488300 5.517895 4.955752 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297423 7.325423 9.051923 9.463190 10.891757 33 H 5.004955 6.456878 8.791502 8.601563 9.775758 34 H 2.958482 3.054346 4.257479 4.664559 6.008161 35 H 4.881890 5.286482 6.702424 6.299556 7.006703 36 H 1.085501 2.132697 4.487601 3.914778 4.949090 37 H 4.931515 3.482873 1.080120 2.213061 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231055 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155286 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043133 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201739 7.348512 43 H 3.087604 4.117350 6.093126 6.141659 7.420870 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915168 13.234541 13.615052 12.741035 11.366015 33 H 11.059422 12.181482 12.161603 11.015834 9.766585 34 H 6.925887 8.205617 8.662945 7.960880 6.633959 35 H 8.109417 8.965370 8.854941 7.866387 6.879942 36 H 6.272932 7.337077 7.316470 6.227068 4.935397 37 H 2.908881 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615436 9.730303 9.748846 8.657931 7.388612 43 H 8.523327 9.739236 9.983646 9.070126 7.753148 31 32 33 34 35 31 C 0.000000 32 H 15.027479 0.000000 33 H 13.451901 4.168915 0.000000 34 H 10.059052 5.528198 6.130970 0.000000 35 H 9.979483 7.856894 7.020301 4.186049 0.000000 36 H 8.635652 6.863083 4.858811 3.969498 5.130482 37 H 6.626122 9.746416 9.768511 4.951924 7.499809 38 H 4.586281 11.770457 11.275076 6.809461 8.467460 39 H 2.674206 14.048222 13.162660 8.982800 9.873086 40 H 2.674191 13.215131 11.196210 8.583190 8.042551 41 H 4.599868 10.737699 8.880619 6.245240 6.215697 42 H 11.057475 5.194263 2.568160 4.799964 6.248132 43 H 11.346128 4.809647 3.514650 4.755909 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626196 2.241148 0.000000 39 H 8.338179 4.694480 2.459336 0.000000 40 H 6.546315 6.338283 4.959182 4.301983 0.000000 41 H 4.127254 4.792605 4.296595 4.958214 2.482307 42 H 2.485812 7.482479 8.849660 10.700991 8.920963 43 H 3.241993 6.968881 8.559673 10.612482 9.504731 41 42 43 41 H 0.000000 42 H 6.565871 0.000000 43 H 7.118329 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277763 0.0637781 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3975763462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1219 348. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000132 -0.000000188 -0.000001013 2 9 0.000000091 0.000001397 -0.000000086 3 9 0.000000279 0.000001310 0.000001063 4 8 0.000000049 0.000001010 -0.000000848 5 1 0.000000143 0.000001232 -0.000000951 6 7 0.000000375 0.000002539 0.000000094 7 7 0.000000248 0.000001885 -0.000000516 8 7 0.000000316 0.000001627 -0.000000100 9 7 -0.000000139 -0.000000794 -0.000000012 10 7 -0.000000493 -0.000003704 0.000000615 11 6 0.000000339 0.000002452 -0.000000347 12 6 0.000000254 0.000001955 0.000000421 13 6 0.000000000 0.000000956 -0.000000003 14 6 0.000000302 0.000000691 -0.000000262 15 6 0.000000012 0.000000780 0.000000373 16 6 0.000000054 0.000001075 -0.000000141 17 6 0.000000497 0.000001333 0.000000231 18 6 0.000000225 0.000001175 0.000000881 19 6 0.000000155 0.000001273 0.000001097 20 6 0.000000288 0.000001123 0.000000715 21 6 -0.000000073 0.000000270 -0.000000005 22 6 -0.000000004 -0.000000172 -0.000000239 23 6 -0.000000202 -0.000000735 -0.000000986 24 6 -0.000000147 -0.000000998 -0.000000395 25 6 -0.000000253 -0.000001588 -0.000000187 26 6 -0.000000282 -0.000001973 -0.000000676 27 6 -0.000000388 -0.000002474 -0.000000322 28 6 -0.000000376 -0.000002765 0.000000182 29 6 -0.000000328 -0.000002291 0.000000691 30 6 -0.000000269 -0.000001929 0.000000344 31 6 -0.000000465 -0.000003230 0.000000534 32 1 0.000000394 0.000002823 -0.000000727 33 1 0.000000331 0.000001873 0.000000792 34 1 0.000000116 0.000001030 -0.000000593 35 1 0.000000268 0.000001141 0.000001077 36 1 0.000000048 0.000000068 0.000000444 37 1 -0.000000262 -0.000001063 -0.000001372 38 1 -0.000000351 -0.000001952 -0.000001064 39 1 -0.000000464 -0.000002880 -0.000000677 40 1 -0.000000280 -0.000002408 0.000001100 41 1 -0.000000158 -0.000001443 0.000000702 42 1 0.000000134 0.000000836 0.000000462 43 1 0.000000148 0.000000732 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000038 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= 2.68D-11 DEPred=-4.51D-11 R=-5.95D-01 Trust test=-5.95D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.94230976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67998 0.32002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 -0.00000 0.00000 0.00000 2.77750 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 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0.01191 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000028 0.000004 NO Predicted change in Energy=-6.590347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646335 5.301160 7.296632 2 9 0 -1.111853 7.921414 3.842695 3 9 0 3.888666 9.620262 3.883436 4 8 0 3.115074 5.624582 4.903696 5 1 0 3.257119 5.387646 3.965585 6 7 0 5.256357 7.457102 0.950228 7 7 0 4.349504 6.053185 2.457965 8 7 0 4.951254 7.088499 3.082103 9 7 0 2.054181 7.542689 8.479313 10 7 0 -0.390743 9.413267 15.446694 11 6 0 4.555723 6.320177 1.180935 12 6 0 5.483446 7.914715 2.169794 13 6 0 4.939471 7.173641 4.534501 14 6 0 3.539699 6.927061 5.063235 15 6 0 2.419466 8.005468 4.927339 16 6 0 1.063556 7.509376 4.595173 17 6 0 0.117145 8.360197 4.154970 18 6 0 0.345673 9.791520 4.256678 19 6 0 1.633317 10.180030 4.202790 20 6 0 2.658832 9.344519 4.365251 21 6 0 3.075375 7.577886 6.296565 22 6 0 2.296024 6.917895 7.364740 23 6 0 1.008640 5.522743 8.872129 24 6 0 1.323601 6.765065 9.351145 25 6 0 0.953261 7.318337 10.667590 26 6 0 0.296734 6.535731 11.627005 27 6 0 -0.052162 7.069656 12.857116 28 6 0 0.257852 8.404609 13.144283 29 6 0 0.916775 9.196109 12.197398 30 6 0 1.260000 8.651461 10.969017 31 6 0 -0.101451 8.963279 14.419632 32 1 0 4.187700 5.672911 0.398140 33 1 0 6.011191 8.818560 2.437657 34 1 0 0.834431 6.458575 4.722420 35 1 0 -0.485731 10.427495 4.555540 36 1 0 3.702614 8.371876 6.689583 37 1 0 0.444462 4.734118 9.347979 38 1 0 0.058156 5.498460 11.419043 39 1 0 -0.559746 6.460551 13.596407 40 1 0 1.154592 10.228799 12.426617 41 1 0 1.769789 9.255027 10.227720 42 1 0 5.325960 8.148612 4.820317 43 1 0 5.584707 6.391733 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826295 4.926263 4.195811 0.000000 5 H 3.701078 5.052028 4.280261 0.977940 0.000000 6 N 7.612962 7.009711 3.892756 4.855216 4.167970 7 N 5.593333 5.935838 3.868898 2.772926 1.977161 8 N 5.646178 6.167131 2.860253 2.972004 2.558033 9 N 2.567007 5.627204 5.366911 4.194004 5.144415 10 N 9.353214 11.721707 12.331469 11.738812 12.701511 11 C 6.848700 6.462998 4.317295 4.051946 3.210960 12 C 6.916543 6.804161 2.896339 4.281134 3.816736 13 C 4.688316 6.136471 2.741173 2.421634 2.518681 14 C 3.349097 4.910742 2.960918 1.379207 1.911671 15 C 3.677576 3.695095 2.419885 2.480534 2.911980 16 C 3.537475 2.338462 3.597729 2.802920 3.116061 17 C 4.643939 1.341820 3.985707 4.126955 4.327974 18 C 5.576412 2.406877 3.566712 5.044956 5.287282 19 C 5.777144 3.573089 2.345619 4.841382 5.065564 20 C 5.095773 4.064032 1.349322 3.786293 4.021756 21 C 2.868061 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002547 4.686018 2.898317 3.849626 23 C 1.714043 5.961989 7.069036 4.493985 5.398897 24 C 2.543265 6.132829 6.680385 4.928477 5.885578 25 C 3.989074 7.155948 7.742106 6.384726 7.345216 26 C 4.700821 8.031172 9.076297 7.346845 8.293331 27 C 6.077125 9.116371 10.127322 8.681966 9.635343 28 C 6.764193 9.414303 10.021173 9.154210 10.116628 29 C 6.302412 8.691446 8.839344 8.413467 9.367195 30 C 4.985998 7.546066 7.619312 7.027903 7.980540 31 C 8.197744 10.676047 11.285570 10.585178 11.547824 32 H 7.361110 6.708650 5.274304 4.631727 3.697840 33 H 7.418471 7.315514 2.690374 4.966924 4.657322 34 H 2.936897 2.588790 4.475323 2.435106 2.754833 35 H 6.191817 2.679668 4.498744 6.012902 6.305319 36 H 3.745142 5.611308 3.076937 3.328997 4.065004 37 H 2.444188 6.548978 8.099270 5.260870 6.108052 38 H 4.422161 8.039942 9.404649 7.197945 8.111700 39 H 6.774817 9.877947 11.140644 9.474512 10.415004 40 H 7.130230 9.173032 8.990630 9.035301 9.972284 41 H 4.923371 7.130983 6.698729 6.582944 7.508869 42 H 5.270651 6.515581 2.260379 3.356441 3.554378 43 H 4.715430 6.956765 3.797977 2.586354 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182199 6.613907 6.142410 0.000000 10 N 15.680046 14.229096 13.668379 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190847 14.595473 13 C 3.609401 2.432177 1.454939 4.901290 12.349214 14 C 4.488283 2.864764 2.437915 3.775626 11.377426 15 C 4.915900 3.692461 3.264304 3.600572 10.978889 16 C 5.555892 4.181579 4.192936 4.008614 11.112844 17 C 6.123516 5.110283 5.112422 4.808365 11.352090 18 C 6.363720 5.765516 5.467844 5.080048 11.220600 19 C 5.578523 5.239555 4.671424 5.041958 11.450333 20 C 4.687415 4.162811 3.462845 4.531855 11.493608 21 C 5.775343 4.322380 3.753823 2.410076 9.955273 22 C 7.085215 5.388965 5.041858 1.300434 8.874885 23 C 9.194638 7.251500 7.177757 2.308168 7.766553 24 C 9.301661 7.561666 7.250197 1.377874 6.863503 25 C 10.628406 8.974019 8.577668 2.459861 5.388405 26 C 11.808487 10.036389 9.746049 3.743067 4.831445 27 C 13.042411 11.337999 10.981139 4.881148 3.508998 28 C 13.212789 11.681961 11.180681 5.072637 2.595990 29 C 12.180105 10.794358 10.188604 4.225121 3.509229 30 C 10.852349 9.419877 8.847124 2.838789 4.832691 31 C 14.573933 13.090498 12.553255 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168222 33 H 2.153088 3.226285 2.128824 7.333988 14.511151 34 H 5.897451 4.200933 4.476123 4.096015 11.191127 35 H 7.402235 6.849373 6.548337 5.492655 10.938689 36 H 6.015906 4.868407 4.027415 2.570606 9.722503 37 H 10.054412 8.028797 8.069417 3.351693 7.732162 38 H 11.851315 9.951096 9.796693 4.099390 5.634642 39 H 13.955143 12.179145 11.887642 5.847075 3.488646 40 H 12.498571 11.270193 10.563904 4.858566 3.489129 41 H 10.072762 8.790666 8.116366 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945698 12.132598 43 H 4.146392 2.796501 2.086430 5.127199 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630265 4.123138 2.682664 1.560882 0.000000 16 C 5.026574 5.057884 3.890902 2.586398 1.481530 17 C 5.719051 5.739038 4.980641 3.820039 2.454194 18 C 6.263780 5.854416 5.294663 4.365485 2.817868 19 C 5.707060 4.907974 4.480966 3.867359 2.423163 20 C 4.783797 3.852637 3.153200 2.665936 1.471835 21 C 5.472014 4.789833 2.596755 1.469787 1.577284 22 C 6.610821 6.175821 3.881169 2.616054 2.671886 23 C 8.507184 8.406350 6.082098 4.783936 4.869879 24 C 8.797549 8.378413 6.036681 4.829442 4.723301 25 C 10.196602 9.648356 7.316119 6.184785 5.964259 26 C 11.282989 10.873933 8.500915 7.331647 7.179947 27 C 12.574877 12.065485 9.705315 8.582913 8.358592 28 C 12.881702 12.164959 9.877307 8.846299 8.505883 29 C 11.953049 11.092758 8.887770 7.932503 7.518607 30 C 10.587881 9.788085 7.558138 6.561162 6.185752 31 C 14.280699 13.503670 11.239641 10.244332 9.867930 32 H 1.080353 3.137420 4.463948 4.874003 5.392692 33 H 3.152722 1.080371 2.872472 4.071818 4.445236 34 H 5.138997 5.499962 4.171090 2.766607 2.224232 35 H 7.326274 6.901950 6.326202 5.358627 3.800607 36 H 5.939905 4.879431 2.758616 2.181523 2.210481 37 H 9.280014 9.329196 7.023244 5.722633 5.843323 38 H 11.212591 10.991845 8.604092 7.386362 7.348680 39 H 13.428763 13.007776 10.623937 9.478297 9.295978 40 H 12.381857 11.370856 9.270642 8.414845 7.923527 41 H 9.910554 8.973174 6.840453 5.934974 5.484297 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637936 2.650373 22 C 3.088580 4.138885 4.660648 4.591147 3.875186 23 C 4.716151 5.576513 6.321738 6.624445 6.135231 24 C 4.820880 5.567784 6.005778 6.185747 5.770231 25 C 6.076422 6.648217 6.898232 7.102493 6.836218 26 C 7.140214 7.693650 8.057561 8.377729 8.136454 27 C 8.348526 8.798950 9.029638 9.349472 9.199798 28 C 8.633532 8.990524 8.995597 9.219236 9.149838 29 C 7.788481 8.125196 7.983465 8.086735 8.024919 30 C 6.478335 6.915359 6.869587 6.946777 6.785778 31 C 9.999553 10.284687 10.206447 10.434260 10.433365 32 H 5.545085 6.156679 6.827329 6.427624 5.617483 33 H 5.554091 6.156219 6.029393 4.912746 3.902635 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331264 36 H 3.477799 4.390898 4.382176 3.706150 2.727276 37 H 5.538456 6.342154 7.176936 7.585796 7.140505 38 H 7.184693 7.807674 8.355388 8.744857 8.444624 39 H 9.206376 9.654407 9.957192 10.338476 10.192682 40 H 8.290661 8.543309 8.221525 8.237894 8.248050 41 H 5.938993 6.356906 6.161922 6.097052 5.930173 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207699 4.267531 2.792416 29 C 6.488299 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297429 7.325431 9.051932 9.463201 10.891769 33 H 5.004944 6.456868 8.791494 8.601550 9.775742 34 H 2.958483 3.054355 4.257490 4.664581 6.008191 35 H 4.881897 5.286498 6.702438 6.299595 7.006763 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931516 3.482873 1.080120 2.213062 2.945919 38 H 6.298206 4.843576 2.718599 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899377 4.635143 3.406684 41 H 4.468930 3.733063 4.043132 2.677195 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348500 43 H 3.087604 4.117347 6.093127 6.141649 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915179 13.234554 13.615067 12.741051 11.366029 33 H 11.059405 12.181464 12.161583 11.015814 9.766567 34 H 6.925920 8.205654 8.662983 7.960915 6.633990 35 H 8.109482 8.965447 8.855026 7.866468 6.880011 36 H 6.272924 7.337069 7.316461 6.227061 4.935390 37 H 2.908882 4.244457 5.283867 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615422 9.730287 9.748829 8.657915 7.388599 43 H 8.523306 9.739210 9.983620 9.070102 7.753128 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059093 5.528208 6.130948 0.000000 35 H 9.979575 7.856908 7.020263 4.186049 0.000000 36 H 8.635643 6.863088 4.858799 3.969500 5.130491 37 H 6.626122 9.746424 9.768505 4.951931 7.499818 38 H 4.586281 11.770466 11.275060 6.809492 8.467518 39 H 2.674206 14.048234 13.162641 8.982838 9.873165 40 H 2.674191 13.215148 11.196189 8.583225 8.042636 41 H 4.599868 10.737713 8.880601 6.245267 6.215760 42 H 11.057456 5.194264 2.568159 4.799963 6.248133 43 H 11.346099 4.809641 3.514661 4.755909 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626189 2.241151 0.000000 39 H 8.338171 4.694481 2.459337 0.000000 40 H 6.546307 6.338282 4.959182 4.301983 0.000000 41 H 4.127248 4.792604 4.296595 4.958213 2.482307 42 H 2.485811 7.482481 8.849647 10.700974 8.920947 43 H 3.241992 6.968885 8.559652 10.612455 9.504706 41 42 43 41 H 0.000000 42 H 6.565859 0.000000 43 H 7.118312 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3963391770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000040 0.000024 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2247 2125. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000019 -0.000000092 -0.000001089 2 9 0.000000305 0.000001518 -0.000000074 3 9 0.000000252 0.000001250 0.000000944 4 8 0.000000067 0.000000723 -0.000000726 5 1 0.000000114 0.000001297 -0.000000859 6 7 0.000000371 0.000002506 0.000000244 7 7 0.000000204 0.000001906 -0.000000557 8 7 0.000000148 0.000001620 0.000000076 9 7 -0.000000061 -0.000000583 -0.000000123 10 7 -0.000000516 -0.000003710 0.000000616 11 6 0.000000355 0.000002476 -0.000000484 12 6 0.000000408 0.000002038 0.000000261 13 6 0.000000257 0.000000944 0.000000024 14 6 -0.000000080 0.000000900 -0.000000181 15 6 0.000000299 0.000000911 0.000000004 16 6 0.000000230 0.000001081 -0.000000081 17 6 -0.000000041 0.000001221 0.000000259 18 6 0.000000240 0.000001218 0.000000813 19 6 0.000000304 0.000001276 0.000001083 20 6 0.000000187 0.000001028 0.000001005 21 6 0.000000094 0.000000189 0.000000045 22 6 -0.000000048 -0.000000217 -0.000000322 23 6 -0.000000187 -0.000000967 -0.000001022 24 6 -0.000000232 -0.000001117 -0.000000425 25 6 -0.000000270 -0.000001660 -0.000000174 26 6 -0.000000403 -0.000002087 -0.000000498 27 6 -0.000000441 -0.000002771 -0.000000468 28 6 -0.000000369 -0.000002691 0.000000212 29 6 -0.000000206 -0.000002247 0.000000477 30 6 -0.000000187 -0.000001597 0.000000461 31 6 -0.000000480 -0.000003173 0.000000610 32 1 0.000000319 0.000002824 -0.000000698 33 1 0.000000346 0.000001855 0.000000809 34 1 0.000000109 0.000001015 -0.000000580 35 1 0.000000224 0.000001098 0.000001095 36 1 0.000000023 0.000000014 0.000000444 37 1 -0.000000228 -0.000000981 -0.000001369 38 1 -0.000000358 -0.000001903 -0.000001058 39 1 -0.000000483 -0.000002866 -0.000000664 40 1 -0.000000281 -0.000002393 0.000001118 41 1 -0.000000176 -0.000001474 0.000000735 42 1 0.000000170 0.000000815 0.000000444 43 1 0.000000040 0.000000806 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000055 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= -6.59D-11 DEPred=-6.59D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.00459651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51807 0.48193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77750 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 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1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 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0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 -0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13155 -0.00000 0.00000 -0.00000 0.00000 3.13155 D5 -0.89801 -0.00000 -0.00001 -0.00000 -0.00001 -0.89802 D6 1.64447 0.00000 -0.00001 -0.00000 -0.00001 1.64446 D7 2.86402 -0.00000 -0.00000 -0.00000 -0.00001 2.86401 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 0.00000 -0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00284 D17 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D18 -3.13700 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3.06664 D55 -2.48407 0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52024 -0.00000 0.00000 -0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00001 0.00000 0.00001 1.22965 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04923 D59 -0.20644 0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 0.00000 -0.00000 0.00000 -0.00000 -0.25212 D75 -0.11292 0.00000 0.00001 0.00001 0.00002 -0.11291 D76 3.01543 0.00000 0.00001 0.00001 0.00002 3.01545 D77 1.20663 0.00000 0.00001 0.00001 0.00002 1.20664 D78 -1.94820 0.00000 0.00001 0.00001 0.00001 -1.94819 D79 -2.73020 0.00000 0.00001 0.00001 0.00002 -2.73018 D80 0.39816 0.00000 0.00001 0.00000 0.00001 0.39817 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 -0.00000 0.00000 -0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D85 -3.05910 -0.00000 -0.00001 0.00000 -0.00001 -3.05910 D86 0.08381 -0.00000 -0.00001 0.00000 -0.00001 0.08381 D87 0.08875 -0.00000 -0.00001 0.00000 -0.00001 0.08874 D88 -3.05153 0.00000 -0.00001 0.00000 -0.00001 -3.05154 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 0.00000 -0.00000 0.01191 D91 0.00490 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 -0.00000 0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 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 0.000020 0.000004 NO Predicted change in Energy=-1.169252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646369 5.301147 7.296642 2 9 0 -1.111854 7.921423 3.842735 3 9 0 3.888669 9.620256 3.883429 4 8 0 3.115080 5.624578 4.903695 5 1 0 3.257111 5.387647 3.965582 6 7 0 5.256346 7.457104 0.950218 7 7 0 4.349479 6.053196 2.457954 8 7 0 4.951248 7.088498 3.082092 9 7 0 2.054191 7.542686 8.479313 10 7 0 -0.390785 9.413280 15.446672 11 6 0 4.555695 6.320189 1.180924 12 6 0 5.483448 7.914710 2.169784 13 6 0 4.939476 7.173635 4.534491 14 6 0 3.539707 6.927057 5.063233 15 6 0 2.419475 8.005466 4.927346 16 6 0 1.063562 7.509378 4.595191 17 6 0 0.117148 8.360202 4.155000 18 6 0 0.345681 9.791524 4.256709 19 6 0 1.633325 10.180030 4.202810 20 6 0 2.658840 9.344517 4.365258 21 6 0 3.075392 7.577880 6.296568 22 6 0 2.296043 6.917889 7.364744 23 6 0 1.008668 5.522732 8.872136 24 6 0 1.323615 6.765060 9.351146 25 6 0 0.953264 7.318336 10.667587 26 6 0 0.296734 6.535731 11.627001 27 6 0 -0.052173 7.069659 12.857107 28 6 0 0.257832 8.404616 13.144270 29 6 0 0.916757 9.196115 12.197386 30 6 0 1.259994 8.651463 10.969009 31 6 0 -0.101483 8.963289 14.419614 32 1 0 4.187657 5.672932 0.398129 33 1 0 6.011209 8.818545 2.437647 34 1 0 0.834435 6.458576 4.722438 35 1 0 -0.485719 10.427501 4.555582 36 1 0 3.702634 8.371868 6.689584 37 1 0 0.444495 4.734105 9.347988 38 1 0 0.058161 5.498458 11.419041 39 1 0 -0.559760 6.460556 13.596397 40 1 0 1.154568 10.228807 12.426602 41 1 0 1.769785 9.255028 10.227713 42 1 0 5.325969 8.148605 4.820307 43 1 0 5.584713 6.391724 4.943925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138396 0.000000 3 F 5.944127 5.281375 0.000000 4 O 2.826290 4.926267 4.195811 0.000000 5 H 3.701073 5.052026 4.280257 0.977940 0.000000 6 N 7.612962 7.009723 3.892749 4.855220 4.167975 7 N 5.593325 5.935828 3.868882 2.772924 1.977161 8 N 5.646174 6.167134 2.860247 2.972005 2.558036 9 N 2.567007 5.627178 5.366913 4.194003 5.144412 10 N 9.353214 11.721643 12.331470 11.738812 12.701508 11 C 6.848696 6.462995 4.317279 4.051947 3.210962 12 C 6.916543 6.804177 2.896341 4.281138 3.816741 13 C 4.688310 6.136473 2.741173 2.421634 2.518683 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677580 3.695095 2.419885 2.480535 2.911976 16 C 3.537483 2.338462 3.597728 2.802922 3.116057 17 C 4.643947 1.341820 3.985707 4.126957 4.327971 18 C 5.576420 2.406877 3.566712 5.044958 5.287279 19 C 5.777150 3.573089 2.345619 4.841382 5.065560 20 C 5.095778 4.064032 1.349322 3.786293 4.021753 21 C 2.868060 4.865423 3.264347 2.399387 3.203692 22 C 1.743722 5.002538 4.686022 2.898315 3.849623 23 C 1.714043 5.961980 7.069039 4.493981 5.398891 24 C 2.543265 6.132803 6.680388 4.928475 5.885574 25 C 3.989074 7.155908 7.742108 6.384725 7.345213 26 C 4.700821 8.031130 9.076299 7.346844 8.293327 27 C 6.077125 9.116322 10.127324 8.681965 9.635339 28 C 6.764193 9.414247 10.021174 9.154209 10.116625 29 C 6.302412 8.691391 8.839346 8.413466 9.367192 30 C 4.985999 7.546019 7.619314 7.027902 7.980537 31 C 8.197744 10.675987 11.285571 10.585177 11.547821 32 H 7.361105 6.708640 5.274285 4.631727 3.697841 33 H 7.418474 7.315540 2.690391 4.966929 4.657328 34 H 2.936904 2.588791 4.475321 2.435107 2.754829 35 H 6.191826 2.679668 4.498744 6.012903 6.305316 36 H 3.745140 5.611305 3.076945 3.328997 4.065004 37 H 2.444189 6.548972 8.099273 5.260865 6.108046 38 H 4.422161 8.039907 9.404651 7.197944 8.111697 39 H 6.774817 9.877897 11.140645 9.474512 10.415001 40 H 7.130231 9.172974 8.990631 9.035301 9.972281 41 H 4.923371 7.130939 6.698732 6.582944 7.508866 42 H 5.270646 6.515583 2.260383 3.356441 3.554380 43 H 4.715421 6.956767 3.797978 2.586352 2.717178 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613901 6.142411 0.000000 10 N 15.680048 14.229092 13.668385 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412542 12 C 1.322241 2.198673 1.340958 7.190853 14.595482 13 C 3.609401 2.432177 1.454939 4.901295 12.349226 14 C 4.488285 2.864759 2.437915 3.775627 11.377428 15 C 4.915902 3.692448 3.264301 3.600565 10.978876 16 C 5.555898 4.181567 4.192936 4.008598 11.112812 17 C 6.123526 5.110271 5.112424 4.808342 11.352041 18 C 6.363728 5.765502 5.467844 5.080025 11.220549 19 C 5.578527 5.239540 4.671423 5.041943 11.450299 20 C 4.687416 4.162796 3.462842 4.531847 11.493593 21 C 5.775345 4.322374 3.753822 2.410076 9.955274 22 C 7.085216 5.388959 5.041857 1.300434 8.874885 23 C 9.194638 7.251493 7.177755 2.308169 7.766553 24 C 9.301661 7.561660 7.250198 1.377874 6.863503 25 C 10.628407 8.974014 8.577670 2.459861 5.388406 26 C 11.808488 10.036384 9.746051 3.743067 4.831445 27 C 13.042412 11.337995 10.981143 4.881148 3.508998 28 C 13.212790 11.681956 11.180686 5.072638 2.595990 29 C 12.180106 10.794353 10.188608 4.225121 3.509229 30 C 10.852350 9.419871 8.847128 2.838789 4.832691 31 C 14.573935 13.090494 12.553260 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564648 16.168209 33 H 2.153088 3.226285 2.128824 7.333999 14.511167 34 H 5.897457 4.200923 4.476124 4.095999 11.191096 35 H 7.402244 6.849359 6.548337 5.492627 10.938623 36 H 6.015908 4.868403 4.027415 2.570610 9.722510 37 H 10.054411 8.028790 8.069414 3.351693 7.732162 38 H 11.851316 9.951092 9.796695 4.099391 5.634642 39 H 13.955144 12.179141 11.887646 5.847076 3.488646 40 H 12.498573 11.270188 10.563909 4.858566 3.489129 41 H 10.072763 8.790660 8.116369 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945704 12.132613 43 H 4.146391 2.796508 2.086430 5.127208 12.455684 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622932 1.516484 0.000000 15 C 4.630256 4.123144 2.682663 1.560881 0.000000 16 C 5.026569 5.057894 3.890902 2.586399 1.481530 17 C 5.719046 5.739053 4.980643 3.820040 2.454194 18 C 6.263772 5.854430 5.294663 4.365485 2.817868 19 C 5.707050 4.907986 4.480966 3.867358 2.423162 20 C 4.783786 3.852645 3.153200 2.665935 1.471834 21 C 5.472011 4.789837 2.596755 1.469787 1.577284 22 C 6.610817 6.175825 3.881169 2.616053 2.671884 23 C 8.507179 8.406351 6.082097 4.783935 4.869878 24 C 8.797545 8.378417 6.036684 4.829442 4.723296 25 C 10.196597 9.648362 7.316126 6.184785 5.964251 26 C 11.282985 10.873939 8.500922 7.331648 7.179939 27 C 12.574873 12.065492 9.705324 8.582914 8.358582 28 C 12.881697 12.164967 9.877318 8.846301 8.505872 29 C 11.953044 11.092766 8.887781 7.932504 7.518596 30 C 10.587875 9.788091 7.558147 6.561163 6.185742 31 C 14.280694 13.503678 11.239653 10.244334 9.867918 32 H 1.080353 3.137420 4.463948 4.873999 5.392680 33 H 3.152722 1.080371 2.872472 4.071824 4.445250 34 H 5.138993 5.499972 4.171090 2.766607 2.224232 35 H 7.326267 6.901964 6.326201 5.358626 3.800607 36 H 5.939902 4.879435 2.758617 2.181523 2.210482 37 H 9.280009 9.329197 7.023241 5.722631 5.843323 38 H 11.212587 10.991850 8.604097 7.386363 7.348673 39 H 13.428759 13.007783 10.623946 9.478298 9.295969 40 H 12.381851 11.370865 9.270654 8.414846 7.923514 41 H 9.910549 8.973181 6.840462 5.934975 5.484286 42 H 4.145062 2.665479 1.087030 2.177596 2.911985 43 H 3.901816 3.166322 1.093321 2.117277 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635685 3.734910 4.063566 3.637934 2.650374 22 C 3.088574 4.138877 4.660640 4.591142 3.875185 23 C 4.716146 5.576506 6.321732 6.624442 6.135231 24 C 4.820865 5.567762 6.005758 6.185734 5.770226 25 C 6.076401 6.648185 6.898200 7.102473 6.836209 26 C 7.140193 7.693617 8.057530 8.377709 8.136445 27 C 8.348501 8.798912 9.029600 9.349448 9.199786 28 C 8.633504 8.990480 8.995552 9.219207 9.149825 29 C 7.788453 8.125152 7.983419 8.086705 8.024905 30 C 6.478310 6.915320 6.869547 6.946750 6.785766 31 C 9.999523 10.284640 10.206398 10.434227 10.433350 32 H 5.545074 6.156667 6.827315 6.427608 5.617467 33 H 5.554109 6.156244 6.029418 4.912770 3.902654 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390896 4.382173 3.706148 2.727278 37 H 5.538453 6.342150 7.176933 7.585795 7.140506 38 H 7.184675 7.807647 8.355362 8.744841 8.444617 39 H 9.206351 9.654369 9.957155 10.338452 10.192671 40 H 8.290632 8.543262 8.221476 8.237860 8.248034 41 H 5.938969 6.356868 6.161882 6.097025 5.930161 42 H 4.315948 5.255400 5.274476 4.259532 2.958185 43 H 4.670286 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831522 7.726771 6.621509 5.705478 4.230375 32 H 6.297424 7.325425 9.051925 9.463192 10.891760 33 H 5.004952 6.456875 8.791499 8.601559 9.775753 34 H 2.958482 3.054349 4.257483 4.664565 6.008170 35 H 4.881893 5.286488 6.702431 6.299571 7.006724 36 H 1.085501 2.132697 4.487601 3.914777 4.949088 37 H 4.931515 3.482873 1.080120 2.213061 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468930 3.733063 4.043132 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201737 7.348508 43 H 3.087604 4.117349 6.093126 6.141656 7.420865 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915170 13.234544 13.615056 12.741039 11.366018 33 H 11.059416 12.181476 12.161598 11.015829 9.766581 34 H 6.925899 8.205629 8.662955 7.960888 6.633966 35 H 8.109443 8.965399 8.854969 7.866410 6.879961 36 H 6.272929 7.337075 7.316468 6.227067 4.935397 37 H 2.908881 4.244457 5.283867 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615431 9.730298 9.748841 8.657928 7.388610 43 H 8.523319 9.739227 9.983639 9.070122 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027483 0.000000 33 H 13.451896 4.168915 0.000000 34 H 10.059063 5.528199 6.130963 0.000000 35 H 9.979512 7.856894 7.020289 4.186049 0.000000 36 H 8.635650 6.863084 4.858807 3.969498 5.130486 37 H 6.626121 9.746417 9.768509 4.951926 7.499814 38 H 4.586281 11.770459 11.275070 6.809473 8.467487 39 H 2.674206 14.048225 13.162654 8.982813 9.873118 40 H 2.674191 13.215135 11.196206 8.583197 8.042572 41 H 4.599868 10.737702 8.880615 6.245244 6.215711 42 H 11.057470 5.194263 2.568160 4.799964 6.248133 43 H 11.346121 4.809645 3.514653 4.755908 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626193 2.241150 0.000000 39 H 8.338176 4.694480 2.459336 0.000000 40 H 6.546315 6.338282 4.959182 4.301983 0.000000 41 H 4.127255 4.792604 4.296595 4.958214 2.482307 42 H 2.485812 7.482479 8.849654 10.700984 8.920961 43 H 3.241993 6.968882 8.559663 10.612472 9.504727 41 42 43 41 H 0.000000 42 H 6.565871 0.000000 43 H 7.118328 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277759 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972288831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000025 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1758 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2005 1917. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000120 -0.000000175 -0.000001086 2 9 0.000000105 0.000001425 -0.000000093 3 9 0.000000282 0.000001314 0.000001024 4 8 0.000000043 0.000000895 -0.000000801 5 1 0.000000151 0.000001253 -0.000000934 6 7 0.000000383 0.000002572 0.000000141 7 7 0.000000267 0.000001831 -0.000000557 8 7 0.000000271 0.000001669 -0.000000024 9 7 -0.000000102 -0.000000785 0.000000023 10 7 -0.000000473 -0.000003699 0.000000660 11 6 0.000000332 0.000002441 -0.000000399 12 6 0.000000289 0.000002007 0.000000355 13 6 0.000000127 0.000000971 -0.000000010 14 6 0.000000169 0.000000758 -0.000000229 15 6 -0.000000004 0.000000773 0.000000267 16 6 0.000000133 0.000001062 -0.000000105 17 6 0.000000421 0.000001267 0.000000240 18 6 0.000000159 0.000001203 0.000000868 19 6 0.000000233 0.000001323 0.000001093 20 6 0.000000311 0.000001060 0.000000780 21 6 -0.000000009 0.000000258 0.000000055 22 6 -0.000000067 -0.000000174 -0.000000246 23 6 -0.000000198 -0.000000784 -0.000000984 24 6 -0.000000155 -0.000000946 -0.000000393 25 6 -0.000000255 -0.000001629 -0.000000218 26 6 -0.000000301 -0.000001985 -0.000000660 27 6 -0.000000403 -0.000002531 -0.000000346 28 6 -0.000000376 -0.000002702 0.000000241 29 6 -0.000000302 -0.000002305 0.000000650 30 6 -0.000000257 -0.000001862 0.000000385 31 6 -0.000000467 -0.000003265 0.000000426 32 1 0.000000392 0.000002809 -0.000000717 33 1 0.000000300 0.000001856 0.000000791 34 1 0.000000118 0.000001054 -0.000000588 35 1 0.000000248 0.000001132 0.000001069 36 1 0.000000050 0.000000059 0.000000449 37 1 -0.000000261 -0.000001050 -0.000001368 38 1 -0.000000368 -0.000001940 -0.000001060 39 1 -0.000000472 -0.000002877 -0.000000671 40 1 -0.000000271 -0.000002412 0.000001110 41 1 -0.000000164 -0.000001449 0.000000713 42 1 0.000000140 0.000000821 0.000000456 43 1 0.000000102 0.000000753 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000036 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.32D-11 DEPred=-1.17D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.48294250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65801604D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79968 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27354 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 0.00000 -0.00000 -0.00000 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A18 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00582 0.00000 0.00000 -0.00000 -0.00000 2.00582 A23 2.00201 0.00000 0.00000 0.00000 0.00000 2.00201 A24 2.11737 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 -0.00000 0.00000 0.00000 0.00000 2.10850 A26 2.03198 0.00000 0.00000 -0.00000 -0.00000 2.03198 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94750 0.00000 0.00000 0.00000 0.00000 1.94750 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10969 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A37 2.01747 -0.00000 0.00000 0.00000 0.00000 2.01747 A38 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 A39 2.18092 -0.00000 0.00000 -0.00000 -0.00000 2.18092 A40 2.15348 -0.00000 0.00000 -0.00000 -0.00000 2.15348 A41 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 A42 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A43 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A46 2.12848 0.00000 0.00000 0.00000 0.00000 2.12848 A47 1.93511 -0.00000 0.00000 -0.00000 -0.00000 1.93511 A48 1.94948 -0.00000 0.00000 -0.00000 -0.00000 1.94947 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A54 2.25099 0.00000 0.00000 0.00000 0.00000 2.25099 A55 1.99651 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20827 0.00000 0.00000 0.00000 0.00000 2.20827 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00908 -0.00000 0.00000 -0.00000 -0.00000 -0.00908 D4 3.13155 0.00000 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1.22523 D23 2.30579 -0.00000 0.00000 -0.00002 -0.00002 2.30577 D24 0.15253 -0.00000 0.00000 -0.00003 -0.00003 0.15251 D25 -1.92444 -0.00000 0.00000 -0.00002 -0.00002 -1.92446 D26 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D27 -3.13535 0.00000 0.00000 -0.00000 -0.00000 -3.13535 D28 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 D29 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D30 1.20775 -0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -1.29209 -0.00000 0.00000 -0.00000 -0.00000 -1.29209 D32 -2.59617 -0.00000 0.00000 0.00000 0.00000 -2.59617 D33 -2.96645 -0.00000 0.00000 -0.00000 -0.00000 -2.96645 D34 0.81689 -0.00000 0.00000 0.00000 0.00000 0.81689 D35 -0.48718 0.00000 0.00000 0.00000 0.00000 -0.48718 D36 -0.86417 -0.00000 0.00000 -0.00000 -0.00000 -0.86418 D37 2.91917 -0.00000 0.00000 0.00000 0.00000 2.91917 D38 1.61509 -0.00000 0.00000 0.00000 0.00000 1.61509 D39 -0.03995 -0.00000 0.00000 -0.00000 -0.00000 -0.03995 D40 -2.56014 0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 0.00000 0.00000 -0.00000 -0.00000 2.45098 D42 -0.06921 0.00000 0.00000 -0.00000 -0.00000 -0.06921 D43 0.07406 -0.00000 0.00000 0.00001 0.00001 0.07407 D44 2.66943 -0.00000 0.00000 0.00000 0.00000 2.66943 D45 -2.39730 -0.00000 0.00000 0.00000 0.00000 -2.39730 D46 0.19807 -0.00000 0.00000 -0.00000 -0.00000 0.19807 D47 -2.87019 0.00000 0.00000 0.00001 0.00001 -2.87018 D48 0.28648 0.00000 0.00000 0.00001 0.00001 0.28649 D49 -0.28117 0.00000 0.00000 0.00001 0.00001 -0.28117 D50 2.87549 -0.00000 0.00000 0.00000 0.00000 2.87550 D51 2.29927 0.00000 0.00000 0.00001 0.00001 2.29928 D52 -0.82725 -0.00000 0.00000 0.00001 0.00001 -0.82724 D53 0.06234 -0.00000 0.00000 -0.00001 -0.00001 0.06232 D54 3.06664 0.00000 0.00000 -0.00001 -0.00001 3.06663 D55 -2.48407 -0.00000 0.00000 -0.00001 -0.00001 -2.48408 D56 0.52024 -0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22965 -0.00000 0.00000 -0.00002 -0.00002 1.22963 D58 -2.04923 -0.00000 0.00000 -0.00001 -0.00001 -2.04924 D59 -0.20644 -0.00000 0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83369 0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 -0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 0.00000 0.00000 0.00001 0.00001 2.74661 D74 -0.25212 0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11291 -0.00000 0.00000 -0.00002 -0.00002 -0.11293 D76 3.01545 -0.00000 0.00000 -0.00002 -0.00002 3.01543 D77 1.20664 -0.00000 0.00000 -0.00002 -0.00002 1.20662 D78 -1.94819 -0.00000 0.00000 -0.00002 -0.00002 -1.94821 D79 -2.73018 -0.00000 0.00000 -0.00002 -0.00002 -2.73020 D80 0.39817 -0.00000 0.00000 -0.00002 -0.00002 0.39815 D81 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 -0.00001 -0.00001 -3.13236 D84 0.00325 0.00000 0.00000 -0.00001 -0.00001 0.00324 D85 -3.05910 0.00000 0.00000 -0.00007 -0.00007 -3.05917 D86 0.08381 -0.00000 0.00000 -0.00007 -0.00007 0.08374 D87 0.08874 -0.00000 0.00000 -0.00007 -0.00007 0.08867 D88 -3.05154 -0.00000 0.00000 -0.00007 -0.00007 -3.05161 D89 -3.13539 -0.00000 0.00000 -0.00001 -0.00001 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00001 -0.00001 0.01190 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00001 -0.00001 -3.13100 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00001 0.00001 3.13348 D100 -0.00538 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000054 0.000004 NO Predicted change in Energy=-1.397861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646349 5.301158 7.296638 2 9 0 -1.111855 7.921369 3.842681 3 9 0 3.888647 9.620271 3.883440 4 8 0 3.115090 5.624584 4.903703 5 1 0 3.257141 5.387645 3.965594 6 7 0 5.256346 7.457115 0.950229 7 7 0 4.349523 6.053186 2.457972 8 7 0 4.951254 7.088514 3.082105 9 7 0 2.054179 7.542693 8.479313 10 7 0 -0.390723 9.413267 15.446703 11 6 0 4.555735 6.320177 1.180941 12 6 0 5.483428 7.914737 2.169793 13 6 0 4.939472 7.173659 4.534502 14 6 0 3.539702 6.927068 5.063238 15 6 0 2.419458 8.005465 4.927337 16 6 0 1.063555 7.509358 4.595170 17 6 0 0.117137 8.360166 4.154957 18 6 0 0.345650 9.791491 4.256656 19 6 0 1.633290 10.180017 4.202774 20 6 0 2.658812 9.344516 4.365246 21 6 0 3.075371 7.577893 6.296565 22 6 0 2.296026 6.917899 7.364742 23 6 0 1.008653 5.522741 8.872135 24 6 0 1.323604 6.765066 9.351147 25 6 0 0.953263 7.318339 10.667592 26 6 0 0.296662 6.535758 11.626977 27 6 0 -0.052230 7.069682 12.857089 28 6 0 0.257861 8.404611 13.144288 29 6 0 0.916855 9.196087 12.197432 30 6 0 1.260076 8.651439 10.969049 31 6 0 -0.101437 8.963280 14.419639 32 1 0 4.187723 5.672902 0.398149 33 1 0 6.011155 8.818594 2.437651 34 1 0 0.834439 6.458555 4.722423 35 1 0 -0.485763 10.427460 4.555508 36 1 0 3.702602 8.371891 6.689580 37 1 0 0.444487 4.734109 9.347988 38 1 0 0.058017 5.498507 11.418989 39 1 0 -0.559871 6.460597 13.596356 40 1 0 1.154731 10.228758 12.426675 41 1 0 1.769919 9.254986 10.227775 42 1 0 5.325952 8.148634 4.820317 43 1 0 5.584715 6.391757 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944120 5.281378 0.000000 4 O 2.826295 4.926261 4.195812 0.000000 5 H 3.701079 5.052029 4.280266 0.977940 0.000000 6 N 7.612959 7.009693 3.892759 4.855214 4.167968 7 N 5.593334 5.935838 3.868910 2.772927 1.977162 8 N 5.646178 6.167123 2.860256 2.972004 2.558032 9 N 2.567007 5.627213 5.366904 4.194003 5.144415 10 N 9.353217 11.721737 12.331460 11.738811 12.701512 11 C 6.848699 6.462990 4.317305 4.051946 3.210959 12 C 6.916539 6.804143 2.896335 4.281132 3.816734 13 C 4.688316 6.136468 2.741172 2.421634 2.518679 14 C 3.349096 4.910741 2.960917 1.379206 1.911671 15 C 3.677575 3.695094 2.419884 2.480535 2.911983 16 C 3.537474 2.338462 3.597730 2.802920 3.116064 17 C 4.643940 1.341820 3.985709 4.126954 4.327975 18 C 5.576415 2.406877 3.566712 5.044956 5.287283 19 C 5.777147 3.573091 2.345618 4.841384 5.065568 20 C 5.095772 4.064032 1.349323 3.786294 4.021760 21 C 2.868061 4.865428 3.264337 2.399387 3.203693 22 C 1.743722 5.002551 4.686013 2.898316 3.849626 23 C 1.714043 5.961995 7.069031 4.493985 5.398897 24 C 2.543266 6.132838 6.680379 4.928477 5.885579 25 C 3.989075 7.155961 7.742099 6.384725 7.345217 26 C 4.700822 8.031134 9.076285 7.346849 8.293334 27 C 6.077126 9.116345 10.127310 8.681968 9.635345 28 C 6.764194 9.414326 10.021164 9.154209 10.116629 29 C 6.302413 8.691515 8.839341 8.413462 9.367194 30 C 4.986000 7.546137 7.619310 7.027898 7.980539 31 C 8.197746 10.676075 11.285562 10.585177 11.547825 32 H 7.361109 6.708646 5.274317 4.631727 3.697840 33 H 7.418466 7.315490 2.690359 4.966921 4.657319 34 H 2.936894 2.588790 4.475324 2.435105 2.754837 35 H 6.191823 2.679666 4.498744 6.012902 6.305321 36 H 3.745142 5.611310 3.076929 3.328997 4.065004 37 H 2.444187 6.548987 8.099265 5.260868 6.108051 38 H 4.422163 8.039857 9.404635 7.197954 8.111706 39 H 6.774818 9.877891 11.140629 9.474517 10.415008 40 H 7.130232 9.173135 8.990630 9.035294 9.972281 41 H 4.923372 7.131100 6.698733 6.582936 7.508866 42 H 5.270651 6.515580 2.260376 3.356440 3.554377 43 H 4.715433 6.956763 3.797975 2.586353 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182195 6.613909 6.142408 0.000000 10 N 15.680041 14.229097 13.668375 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190843 14.595465 13 C 3.609401 2.432176 1.454939 4.901289 12.349208 14 C 4.488280 2.864767 2.437915 3.775625 11.377424 15 C 4.915894 3.692467 3.264303 3.600573 10.978892 16 C 5.555882 4.181584 4.192932 4.008618 11.112855 17 C 6.123500 5.110284 5.112416 4.808373 11.352113 18 C 6.363702 5.765517 5.467837 5.080059 11.220626 19 C 5.578510 5.239560 4.671421 5.041966 11.450348 20 C 4.687409 4.162818 3.462844 4.531854 11.493610 21 C 5.775340 4.322383 3.753822 2.410075 9.955271 22 C 7.085212 5.388967 5.041857 1.300434 8.874885 23 C 9.194634 7.251501 7.177756 2.308168 7.766556 24 C 9.301657 7.561668 7.250197 1.377874 6.863504 25 C 10.628402 8.974021 8.577667 2.459861 5.388406 26 C 11.808485 10.036394 9.746056 3.743070 4.831445 27 C 13.042408 11.338004 10.981144 4.881149 3.508998 28 C 13.212785 11.681962 11.180678 5.072637 2.595990 29 C 12.180098 10.794356 10.188593 4.225118 3.509229 30 C 10.852343 9.419875 8.847113 2.838785 4.832691 31 C 14.573928 13.090499 12.553251 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168224 33 H 2.153087 3.226285 2.128823 7.333981 14.511138 34 H 5.897443 4.200938 4.476121 4.096016 11.191136 35 H 7.402216 6.849374 6.548330 5.492671 10.938727 36 H 6.015904 4.868409 4.027414 2.570605 9.722498 37 H 10.054407 8.028797 8.069415 3.351693 7.732168 38 H 11.851317 9.951106 9.796709 4.099396 5.634642 39 H 13.955142 12.179152 11.887652 5.847078 3.488647 40 H 12.498563 11.270188 10.563887 4.858561 3.489129 41 H 10.072754 8.790661 8.116347 2.463710 5.650720 42 H 3.932000 3.305298 2.070177 4.945697 12.132590 43 H 4.146393 2.796496 2.086429 5.127200 12.455654 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622925 1.516484 0.000000 15 C 4.630265 4.123130 2.682665 1.560884 0.000000 16 C 5.026572 5.057872 3.890900 2.586398 1.481529 17 C 5.719045 5.739021 4.980639 3.820039 2.454193 18 C 6.263773 5.854397 5.294661 4.365486 2.817868 19 C 5.707059 4.907960 4.480967 3.867361 2.423165 20 C 4.783800 3.852627 3.153201 2.665937 1.471834 21 C 5.472014 4.789828 2.596756 1.469787 1.577284 22 C 6.610820 6.175817 3.881169 2.616053 2.671887 23 C 8.507182 8.406346 6.082098 4.783936 4.869879 24 C 8.797549 8.378409 6.036681 4.829441 4.723302 25 C 10.196601 9.648351 7.316118 6.184784 5.964260 26 C 11.282989 10.873935 8.500929 7.331651 7.179936 27 C 12.574877 12.065486 9.705326 8.582916 8.358583 28 C 12.881702 12.164953 9.877303 8.846298 8.505886 29 C 11.953049 11.092745 8.887753 7.932497 7.518622 30 C 10.587880 9.788072 7.558120 6.561155 6.185769 31 C 14.280699 13.503662 11.239636 10.244330 9.867934 32 H 1.080353 3.137420 4.463947 4.874004 5.392695 33 H 3.152722 1.080370 2.872473 4.071812 4.445223 34 H 5.138997 5.499954 4.171089 2.766606 2.224231 35 H 7.326266 6.901931 6.326202 5.358629 3.800608 36 H 5.939905 4.879428 2.758617 2.181522 2.210481 37 H 9.280012 9.329191 7.023242 5.722631 5.843324 38 H 11.212593 10.991855 8.604120 7.386372 7.348658 39 H 13.428763 13.007781 10.623956 9.478302 9.295963 40 H 12.381856 11.370838 9.270614 8.414836 7.923549 41 H 9.910554 8.973154 6.840419 5.934963 5.484327 42 H 4.145063 2.665480 1.087029 2.177596 2.911986 43 H 3.901810 3.166330 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758803 2.369148 1.346058 0.000000 20 C 2.442441 2.733730 2.358452 1.332724 0.000000 21 C 2.635687 3.734914 4.063572 3.637940 2.650372 22 C 3.088581 4.138890 4.660654 4.591152 3.875186 23 C 4.716152 5.576518 6.321744 6.624449 6.135230 24 C 4.820883 5.567791 6.005787 6.185753 5.770230 25 C 6.076427 6.648227 6.898245 7.102501 6.836217 26 C 7.140191 7.693619 8.057533 8.377708 8.136438 27 C 8.348509 8.798929 9.029619 9.349457 9.199784 28 C 8.633541 8.990542 8.995618 9.219249 9.149840 29 C 7.788514 8.125251 7.983527 8.086777 8.024935 30 C 6.478372 6.915417 6.869651 6.946821 6.785797 31 C 9.999564 10.284708 10.206471 10.434274 10.433367 32 H 5.545086 6.156676 6.827326 6.427627 5.617489 33 H 5.554074 6.156196 6.029366 4.912722 3.902617 34 H 1.082993 2.110134 3.400635 3.841546 3.432883 35 H 3.304131 2.190350 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382181 3.706154 2.727275 37 H 5.538459 6.342162 7.176946 7.585802 7.140505 38 H 7.184645 7.807608 8.355325 8.744814 8.444597 39 H 9.206344 9.654363 9.957150 10.338445 10.192660 40 H 8.290713 8.543392 8.221619 8.237958 8.248078 41 H 5.939057 6.357005 6.162032 6.097130 5.930210 42 H 4.315947 5.255398 5.274476 4.259534 2.958185 43 H 4.670285 5.864430 6.283180 5.523948 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539864 1.475225 0.000000 26 C 6.100866 4.723361 3.020313 2.507308 1.401420 27 C 7.285647 5.975218 4.404358 3.778537 2.422136 28 C 7.450714 6.306154 5.207702 4.267532 2.792417 29 C 6.488295 5.517894 4.955754 3.765188 2.422328 30 C 5.126393 4.131512 3.774787 2.485970 1.400774 31 C 8.831520 7.726771 6.621511 5.705479 4.230376 32 H 6.297430 7.325432 9.051932 9.463201 10.891770 33 H 5.004936 6.456861 8.791488 8.601543 9.775734 34 H 2.958482 3.054354 4.257488 4.664581 6.008193 35 H 4.881904 5.286508 6.702449 6.299610 7.006783 36 H 1.085501 2.132696 4.487600 3.914774 4.949082 37 H 4.931515 3.482872 1.080120 2.213062 2.945921 38 H 6.298214 4.843581 2.718596 2.735297 2.162833 39 H 8.231057 6.870102 5.065384 4.654243 3.406311 40 H 6.949402 6.155283 5.899381 4.635143 3.406685 41 H 4.468921 3.733059 4.043135 2.677195 2.147317 42 H 2.751394 4.143581 6.477007 6.201732 7.348499 43 H 3.087606 4.117349 6.093128 6.141650 7.420852 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915178 13.234553 13.615069 12.741055 11.366034 33 H 11.059407 12.181463 12.161573 11.015794 9.766548 34 H 6.925895 8.205635 8.662989 7.960944 6.634021 35 H 8.109452 8.965427 8.855057 7.866550 6.880095 36 H 6.272933 7.337075 7.316458 6.227047 4.935375 37 H 2.908880 4.244458 5.283872 5.315234 4.317233 38 H 1.084481 2.132810 3.385562 3.875006 3.404169 39 H 2.148896 1.084067 2.156906 3.408902 3.874886 40 H 3.874796 3.409072 2.155656 1.084226 2.150280 41 H 3.394474 3.874155 3.393450 2.147262 1.083373 42 H 8.615437 9.730298 9.748824 8.657894 7.388577 43 H 8.523331 9.739230 9.983616 9.070075 7.753100 31 32 33 34 35 31 C 0.000000 32 H 15.027497 0.000000 33 H 13.451868 4.168915 0.000000 34 H 10.059100 5.528211 6.130935 0.000000 35 H 9.979610 7.856903 7.020236 4.186049 0.000000 36 H 8.635639 6.863089 4.858793 3.969498 5.130500 37 H 6.626127 9.746423 9.768499 4.951931 7.499832 38 H 4.586281 11.770463 11.275073 6.809443 8.467446 39 H 2.674206 14.048231 13.162646 8.982806 9.873117 40 H 2.674191 13.215155 11.196161 8.583269 8.042759 41 H 4.599869 10.737721 8.880572 6.245322 6.215900 42 H 11.057449 5.194265 2.568160 4.799963 6.248136 43 H 11.346094 4.809636 3.514668 4.755908 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626208 2.241140 0.000000 39 H 8.338182 4.694479 2.459336 0.000000 40 H 6.546286 6.338291 4.959181 4.301982 0.000000 41 H 4.127219 4.792611 4.296595 4.958213 2.482307 42 H 2.485811 7.482479 8.849677 10.700994 8.920913 43 H 3.241994 6.968884 8.559702 10.612489 9.504662 41 42 43 41 H 0.000000 42 H 6.565820 0.000000 43 H 7.118259 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277744 0.0637778 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961959305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000024 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1187 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2850 571. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000000058 -0.000001070 2 9 0.000000240 0.000001478 -0.000000096 3 9 0.000000228 0.000001230 0.000001038 4 8 0.000000047 0.000000668 -0.000000847 5 1 0.000000089 0.000001314 -0.000000820 6 7 0.000000339 0.000002436 0.000000233 7 7 0.000000215 0.000001937 -0.000000549 8 7 0.000000193 0.000001575 -0.000000022 9 7 -0.000000016 -0.000000660 -0.000000073 10 7 -0.000000547 -0.000003710 0.000000681 11 6 0.000000366 0.000002445 -0.000000582 12 6 0.000000370 0.000002139 0.000000396 13 6 0.000000232 0.000000956 0.000000080 14 6 -0.000000016 0.000001084 -0.000000158 15 6 0.000000201 0.000000763 0.000000175 16 6 0.000000201 0.000001073 -0.000000099 17 6 0.000000140 0.000001262 0.000000208 18 6 0.000000234 0.000001391 0.000000891 19 6 0.000000232 0.000000884 0.000001189 20 6 0.000000289 0.000001260 0.000000675 21 6 0.000000093 0.000000232 0.000000096 22 6 -0.000000024 -0.000000185 -0.000000403 23 6 -0.000000260 -0.000000961 -0.000000867 24 6 -0.000000243 -0.000001104 -0.000000492 25 6 -0.000000275 -0.000001691 -0.000000192 26 6 -0.000000422 -0.000002112 -0.000000449 27 6 -0.000000412 -0.000002719 -0.000000446 28 6 -0.000000410 -0.000002660 0.000000299 29 6 -0.000000245 -0.000002266 0.000000546 30 6 -0.000000195 -0.000001545 0.000000492 31 6 -0.000000360 -0.000003234 0.000000334 32 1 0.000000334 0.000002814 -0.000000689 33 1 0.000000356 0.000001837 0.000000799 34 1 0.000000113 0.000001001 -0.000000573 35 1 0.000000241 0.000001113 0.000001070 36 1 0.000000027 0.000000005 0.000000408 37 1 -0.000000255 -0.000001017 -0.000001392 38 1 -0.000000345 -0.000001910 -0.000001050 39 1 -0.000000456 -0.000002887 -0.000000681 40 1 -0.000000298 -0.000002395 0.000001081 41 1 -0.000000207 -0.000001450 0.000000743 42 1 0.000000191 0.000000841 0.000000434 43 1 0.000000021 0.000000827 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000053 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= -1.73D-11 DEPred=-1.40D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.49131204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14041 0.85959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79968 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 0.00000 -0.00000 2.51848 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 -0.00000 0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 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3.06663 D55 -2.48408 0.00000 0.00001 -0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00001 -0.00000 0.00000 0.52023 D57 1.22963 -0.00000 0.00001 -0.00001 0.00000 1.22964 D58 -2.04924 0.00000 0.00001 -0.00001 0.00000 -2.04924 D59 -0.20644 0.00000 0.00000 -0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 -0.00000 0.00000 -2.55848 D61 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 0.00000 -0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 -0.00000 0.00000 -0.20999 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02279 D66 2.91643 -0.00000 -0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 0.00000 -2.83370 D68 0.50813 0.00000 0.00000 -0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 -0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 D73 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0.00000 -0.00000 0.00000 0.00489 D92 -3.13100 0.00000 0.00001 0.00000 0.00001 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00397 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 0.00000 -0.00001 -0.00000 -0.00001 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.137841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646326 5.301166 7.296629 2 9 0 -1.111852 7.921402 3.842678 3 9 0 3.888662 9.620264 3.883437 4 8 0 3.115076 5.624584 4.903699 5 1 0 3.257126 5.387646 3.965590 6 7 0 5.256359 7.457102 0.950232 7 7 0 4.349514 6.053182 2.457971 8 7 0 4.951255 7.088502 3.082107 9 7 0 2.054178 7.542692 8.479313 10 7 0 -0.390724 9.413259 15.446706 11 6 0 4.555733 6.320172 1.180941 12 6 0 5.483442 7.914720 2.169797 13 6 0 4.939470 7.173647 4.534505 14 6 0 3.539698 6.927065 5.063236 15 6 0 2.419461 8.005469 4.927336 16 6 0 1.063555 7.509373 4.595167 17 6 0 0.117143 8.360189 4.154957 18 6 0 0.345667 9.791513 4.256660 19 6 0 1.633310 10.180027 4.202778 20 6 0 2.658826 9.344520 4.365246 21 6 0 3.075369 7.577891 6.296564 22 6 0 2.296019 6.917900 7.364739 23 6 0 1.008633 5.522748 8.872127 24 6 0 1.323597 6.765069 9.351145 25 6 0 0.953261 7.318338 10.667592 26 6 0 0.296721 6.535736 11.627001 27 6 0 -0.052171 7.069658 12.857114 28 6 0 0.257860 8.404606 13.144289 29 6 0 0.916795 9.196103 12.197409 30 6 0 1.260016 8.651457 10.969026 31 6 0 -0.101438 8.963273 14.419641 32 1 0 4.187716 5.672901 0.398147 33 1 0 6.011179 8.818570 2.437658 34 1 0 0.834431 6.458571 4.722416 35 1 0 -0.485740 10.427487 4.555517 36 1 0 3.702605 8.371883 6.689582 37 1 0 0.444455 4.734123 9.347976 38 1 0 0.058128 5.498470 11.419032 39 1 0 -0.559764 6.460556 13.596401 40 1 0 1.154625 10.228788 12.426635 41 1 0 1.769814 9.255020 10.227733 42 1 0 5.325957 8.148619 4.820320 43 1 0 5.584707 6.391741 4.943948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138382 0.000000 3 F 5.944120 5.281376 0.000000 4 O 2.826294 4.926262 4.195811 0.000000 5 H 3.701077 5.052029 4.280263 0.977940 0.000000 6 N 7.612959 7.009702 3.892757 4.855215 4.167969 7 N 5.593332 5.935839 3.868904 2.772926 1.977161 8 N 5.646178 6.167127 2.860254 2.972004 2.558032 9 N 2.567007 5.627215 5.366910 4.194003 5.144415 10 N 9.353215 11.721737 12.331471 11.738810 12.701511 11 C 6.848698 6.462995 4.317300 4.051946 3.210959 12 C 6.916540 6.804152 2.896336 4.281133 3.816735 13 C 4.688317 6.136470 2.741172 2.421634 2.518679 14 C 3.349096 4.910742 2.960917 1.379206 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911982 16 C 3.537471 2.338462 3.597729 2.802920 3.116063 17 C 4.643935 1.341820 3.985708 4.126954 4.327975 18 C 5.576409 2.406877 3.566712 5.044956 5.287283 19 C 5.777142 3.573090 2.345619 4.841382 5.065566 20 C 5.095770 4.064032 1.349323 3.786293 4.021758 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002550 4.686017 2.898316 3.849625 23 C 1.714043 5.961993 7.069034 4.493984 5.398896 24 C 2.543265 6.132840 6.680384 4.928476 5.885578 25 C 3.989074 7.155964 7.742106 6.384724 7.345216 26 C 4.700821 8.031179 9.076296 7.346843 8.293330 27 C 6.077125 9.116384 10.127322 8.681964 9.635342 28 C 6.764193 9.414327 10.021174 9.154208 10.116628 29 C 6.302412 8.691479 8.839347 8.413465 9.367195 30 C 4.985999 7.546096 7.619314 7.027901 7.980540 31 C 8.197744 10.676075 11.285572 10.585176 11.547824 32 H 7.361108 6.708649 5.274311 4.631727 3.697840 33 H 7.418469 7.315502 2.690366 4.966922 4.657320 34 H 2.936892 2.588790 4.475323 2.435105 2.754835 35 H 6.191816 2.679667 4.498744 6.012902 6.305320 36 H 3.745143 5.611309 3.076934 3.328997 4.065004 37 H 2.444188 6.548981 8.099268 5.260868 6.108051 38 H 4.422161 8.039938 9.404647 7.197944 8.111699 39 H 6.774817 9.877954 11.140643 9.474511 10.415003 40 H 7.130231 9.173073 8.990634 9.035299 9.972284 41 H 4.923371 7.131021 6.698733 6.582943 7.508869 42 H 5.270652 6.515581 2.260378 3.356441 3.554377 43 H 4.715433 6.956764 3.797976 2.586354 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613908 6.142408 0.000000 10 N 15.680046 14.229097 13.668377 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412549 12 C 1.322241 2.198673 1.340958 7.190845 14.595470 13 C 3.609401 2.432176 1.454939 4.901288 12.349209 14 C 4.488281 2.864766 2.437915 3.775625 11.377425 15 C 4.915897 3.692465 3.264304 3.600575 10.978896 16 C 5.555887 4.181582 4.192934 4.008620 11.112857 17 C 6.123509 5.110285 5.112419 4.808375 11.352113 18 C 6.363712 5.765518 5.467841 5.080059 11.220626 19 C 5.578517 5.239558 4.671423 5.041966 11.450352 20 C 4.687413 4.162815 3.462844 4.531858 11.493617 21 C 5.775342 4.322382 3.753823 2.410076 9.955273 22 C 7.085213 5.388966 5.041857 1.300434 8.874885 23 C 9.194635 7.251499 7.177756 2.308168 7.766554 24 C 9.301659 7.561666 7.250196 1.377874 6.863503 25 C 10.628405 8.974020 8.577666 2.459861 5.388406 26 C 11.808485 10.036389 9.746048 3.743067 4.831445 27 C 13.042409 11.338000 10.981138 4.881148 3.508998 28 C 13.212788 11.681961 11.180679 5.072637 2.595990 29 C 12.180104 10.794359 10.188601 4.225121 3.509229 30 C 10.852348 9.419877 8.847122 2.838789 4.832691 31 C 14.573932 13.090499 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564657 16.168225 33 H 2.153088 3.226285 2.128824 7.333984 14.511146 34 H 5.897446 4.200935 4.476121 4.096020 11.191138 35 H 7.402227 6.849375 6.548334 5.492669 10.938724 36 H 6.015905 4.868408 4.027415 2.570605 9.722501 37 H 10.054409 8.028797 8.069415 3.351693 7.732163 38 H 11.851313 9.951096 9.796694 4.099391 5.634642 39 H 13.955141 12.179145 11.887641 5.847076 3.488646 40 H 12.498571 11.270194 10.563901 4.858565 3.489129 41 H 10.072762 8.790667 8.116363 2.463717 5.650720 42 H 3.932000 3.305297 2.070177 4.945696 12.132593 43 H 4.146393 2.796498 2.086430 5.127196 12.455652 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630266 4.123134 2.682664 1.560883 0.000000 16 C 5.026574 5.057878 3.890901 2.586398 1.481530 17 C 5.719049 5.739030 4.980640 3.820039 2.454193 18 C 6.263778 5.854407 5.294662 4.365485 2.817868 19 C 5.707060 4.907967 4.480966 3.867359 2.423163 20 C 4.783799 3.852632 3.153200 2.665936 1.471834 21 C 5.472014 4.789830 2.596756 1.469787 1.577284 22 C 6.610820 6.175819 3.881168 2.616053 2.671887 23 C 8.507182 8.406347 6.082098 4.783936 4.869879 24 C 8.797549 8.378410 6.036679 4.829441 4.723303 25 C 10.196602 9.648354 7.316116 6.184784 5.964263 26 C 11.282988 10.873931 8.500915 7.331647 7.179948 27 C 12.574877 12.065483 9.705314 8.582912 8.358594 28 C 12.881703 12.164956 9.877303 8.846298 8.505889 29 C 11.953051 11.092755 8.887764 7.932501 7.518616 30 C 10.587882 9.788081 7.558133 6.561161 6.185760 31 C 14.280700 13.503667 11.239637 10.244331 9.867937 32 H 1.080353 3.137420 4.463947 4.874004 5.392694 33 H 3.152722 1.080370 2.872473 4.071815 4.445230 34 H 5.138997 5.499958 4.171089 2.766606 2.224232 35 H 7.326272 6.901942 6.326202 5.358628 3.800608 36 H 5.939905 4.879430 2.758616 2.181522 2.210481 37 H 9.280012 9.329193 7.023243 5.722632 5.843323 38 H 11.212589 10.991844 8.604094 7.386362 7.348677 39 H 13.428763 13.007775 10.623937 9.478297 9.295979 40 H 12.381860 11.370852 9.270634 8.414843 7.923537 41 H 9.910557 8.973170 6.840445 5.934972 5.484308 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901811 3.166328 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637938 2.650373 22 C 3.088582 4.138888 4.660652 4.591150 3.875187 23 C 4.716152 5.576516 6.321741 6.624447 6.135231 24 C 4.820885 5.567792 6.005787 6.185753 5.770233 25 C 6.076430 6.648230 6.898246 7.102503 6.836222 26 C 7.140217 7.693655 8.057568 8.377734 8.136455 27 C 8.348531 8.798960 9.029650 9.349481 9.199801 28 C 8.633544 8.990543 8.995619 9.219252 9.149846 29 C 7.788497 8.125223 7.983495 8.086757 8.024929 30 C 6.478351 6.915384 6.869615 6.946797 6.785788 31 C 9.999566 10.284709 10.206471 10.434277 10.433373 32 H 5.545087 6.156679 6.827329 6.427627 5.617487 33 H 5.554082 6.156207 6.029380 4.912734 3.902626 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382179 3.706152 2.727276 37 H 5.538456 6.342156 7.176939 7.585797 7.140504 38 H 7.184689 7.807670 8.355386 8.744856 8.444622 39 H 9.206378 9.654412 9.957200 10.338481 10.192683 40 H 8.290682 8.543342 8.221564 8.237921 8.248063 41 H 5.939014 6.356938 6.161958 6.097078 5.930187 42 H 4.315947 5.255398 5.274476 4.259533 2.958184 43 H 4.670286 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517896 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297430 7.325431 9.051931 9.463201 10.891770 33 H 5.004940 6.456864 8.791490 8.601546 9.775738 34 H 2.958483 3.054356 4.257489 4.664585 6.008197 35 H 4.881900 5.286503 6.702444 6.299608 7.006782 36 H 1.085501 2.132696 4.487601 3.914773 4.949082 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298207 4.843576 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155287 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043132 2.677195 2.147317 42 H 2.751394 4.143581 6.477007 6.201731 7.348498 43 H 3.087604 4.117347 6.093127 6.141646 7.420848 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915179 13.234555 13.615069 12.741054 11.366033 33 H 11.059403 12.181460 12.161579 11.015808 9.766561 34 H 6.925921 8.205657 8.662992 7.960929 6.634004 35 H 8.109492 8.965463 8.855055 7.866507 6.880047 36 H 6.272925 7.337069 7.316460 6.227057 4.935387 37 H 2.908881 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615422 9.730286 9.748825 8.657908 7.388593 43 H 8.523305 9.739208 9.983613 9.070091 7.753118 31 32 33 34 35 31 C 0.000000 32 H 15.027497 0.000000 33 H 13.451875 4.168915 0.000000 34 H 10.059103 5.528209 6.130941 0.000000 35 H 9.979607 7.856908 7.020250 4.186049 0.000000 36 H 8.635641 6.863089 4.858796 3.969499 5.130495 37 H 6.626122 9.746422 9.768502 4.951930 7.499822 38 H 4.586281 11.770464 11.275059 6.809487 8.467518 39 H 2.674206 14.048234 13.162639 8.982839 9.873176 40 H 2.674191 13.215153 11.196182 8.583243 8.042685 41 H 4.599868 10.737718 8.880594 6.245285 6.215806 42 H 11.057451 5.194265 2.568160 4.799963 6.248134 43 H 11.346091 4.809638 3.514665 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626192 2.241149 0.000000 39 H 8.338172 4.694480 2.459336 0.000000 40 H 6.546302 6.338283 4.959182 4.301983 0.000000 41 H 4.127242 4.792605 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849650 10.700974 8.920938 43 H 3.241992 6.968885 8.559657 10.612455 9.504692 41 42 43 41 H 0.000000 42 H 6.565850 0.000000 43 H 7.118298 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277745 0.0637779 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3961594414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000049 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3202 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000076 -0.000000134 -0.000001047 2 9 0.000000286 0.000001495 -0.000000065 3 9 0.000000306 0.000001286 0.000000968 4 8 0.000000080 0.000000721 -0.000000777 5 1 0.000000109 0.000001287 -0.000000884 6 7 0.000000364 0.000002520 0.000000186 7 7 0.000000256 0.000001903 -0.000000547 8 7 0.000000175 0.000001602 0.000000039 9 7 -0.000000083 -0.000000611 -0.000000064 10 7 -0.000000511 -0.000003695 0.000000660 11 6 0.000000357 0.000002486 -0.000000475 12 6 0.000000349 0.000002019 0.000000307 13 6 0.000000245 0.000000954 -0.000000006 14 6 -0.000000017 0.000000924 -0.000000169 15 6 0.000000182 0.000000830 0.000000077 16 6 0.000000191 0.000001073 -0.000000095 17 6 0.000000067 0.000001276 0.000000213 18 6 0.000000246 0.000001234 0.000000856 19 6 0.000000243 0.000001220 0.000001109 20 6 0.000000177 0.000001082 0.000000891 21 6 0.000000126 0.000000221 0.000000102 22 6 -0.000000072 -0.000000214 -0.000000310 23 6 -0.000000200 -0.000000942 -0.000000994 24 6 -0.000000189 -0.000001089 -0.000000458 25 6 -0.000000264 -0.000001657 -0.000000198 26 6 -0.000000395 -0.000002081 -0.000000501 27 6 -0.000000413 -0.000002624 -0.000000414 28 6 -0.000000396 -0.000002655 0.000000301 29 6 -0.000000277 -0.000002308 0.000000609 30 6 -0.000000197 -0.000001642 0.000000448 31 6 -0.000000421 -0.000003278 0.000000377 32 1 0.000000346 0.000002815 -0.000000700 33 1 0.000000333 0.000001861 0.000000804 34 1 0.000000107 0.000001007 -0.000000580 35 1 0.000000240 0.000001102 0.000001073 36 1 0.000000033 0.000000042 0.000000440 37 1 -0.000000236 -0.000000995 -0.000001380 38 1 -0.000000370 -0.000001909 -0.000001064 39 1 -0.000000481 -0.000002868 -0.000000688 40 1 -0.000000271 -0.000002410 0.000001101 41 1 -0.000000165 -0.000001465 0.000000719 42 1 0.000000165 0.000000826 0.000000447 43 1 0.000000048 0.000000791 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.09D-11 DEPred=-2.14D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.36764009D-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: 0.58023 0.41977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98063 0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 -0.00000 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0.00489 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 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=-6.559542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646356 5.301155 7.296638 2 9 0 -1.111855 7.921397 3.842707 3 9 0 3.888657 9.620263 3.883429 4 8 0 3.115085 5.624582 4.903701 5 1 0 3.257127 5.387646 3.965590 6 7 0 5.256348 7.457106 0.950224 7 7 0 4.349503 6.053189 2.457965 8 7 0 4.951252 7.088505 3.082100 9 7 0 2.054184 7.542691 8.479313 10 7 0 -0.390750 9.413269 15.446690 11 6 0 4.555717 6.320180 1.180934 12 6 0 5.483439 7.914722 2.169788 13 6 0 4.939474 7.173649 4.534497 14 6 0 3.539704 6.927064 5.063236 15 6 0 2.419466 8.005466 4.927340 16 6 0 1.063558 7.509368 4.595180 17 6 0 0.117142 8.360184 4.154978 18 6 0 0.345665 9.791508 4.256682 19 6 0 1.633307 10.180023 4.202790 20 6 0 2.658826 9.344517 4.365250 21 6 0 3.075381 7.577889 6.296566 22 6 0 2.296033 6.917896 7.364742 23 6 0 1.008658 5.522738 8.872134 24 6 0 1.323607 6.765065 9.351146 25 6 0 0.953262 7.318338 10.667589 26 6 0 0.296699 6.535744 11.626989 27 6 0 -0.052200 7.069669 12.857099 28 6 0 0.257848 8.404612 13.144280 29 6 0 0.916806 9.196100 12.197410 30 6 0 1.260034 8.651452 10.969029 31 6 0 -0.101457 8.963282 14.419629 32 1 0 4.187693 5.672912 0.398141 33 1 0 6.011182 8.818569 2.437648 34 1 0 0.834437 6.458566 4.722429 35 1 0 -0.485741 10.427481 4.555546 36 1 0 3.702616 8.371882 6.689582 37 1 0 0.444488 4.734109 9.347986 38 1 0 0.058090 5.498482 11.419014 39 1 0 -0.559813 6.460574 13.596378 40 1 0 1.154649 10.228782 12.426640 41 1 0 1.769849 9.255008 10.227744 42 1 0 5.325960 8.148621 4.820312 43 1 0 5.584714 6.391743 4.943937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138388 0.000000 3 F 5.944123 5.281375 0.000000 4 O 2.826291 4.926265 4.195811 0.000000 5 H 3.701074 5.052029 4.280261 0.977940 0.000000 6 N 7.612959 7.009710 3.892752 4.855217 4.167971 7 N 5.593328 5.935835 3.868895 2.772925 1.977161 8 N 5.646175 6.167130 2.860251 2.972004 2.558034 9 N 2.567007 5.627196 5.366912 4.194002 5.144413 10 N 9.353215 11.721694 12.331471 11.738810 12.701509 11 C 6.848696 6.462995 4.317291 4.051946 3.210960 12 C 6.916540 6.804161 2.896337 4.281135 3.816737 13 C 4.688313 6.136471 2.741173 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911671 15 C 3.677577 3.695095 2.419884 2.480535 2.911979 16 C 3.537476 2.338462 3.597728 2.802921 3.116061 17 C 4.643941 1.341820 3.985707 4.126956 4.327974 18 C 5.576415 2.406877 3.566712 5.044957 5.287282 19 C 5.777146 3.573090 2.345619 4.841383 5.065564 20 C 5.095774 4.064032 1.349323 3.786294 4.021756 21 C 2.868060 4.865425 3.264344 2.399387 3.203693 22 C 1.743722 5.002544 4.686019 2.898315 3.849624 23 C 1.714043 5.961985 7.069036 4.493982 5.398892 24 C 2.543265 6.132820 6.680386 4.928475 5.885575 25 C 3.989074 7.155935 7.742107 6.384724 7.345214 26 C 4.700821 8.031133 9.076295 7.346845 8.293329 27 C 6.077126 9.116336 10.127321 8.681965 9.635340 28 C 6.764193 9.414289 10.021174 9.154208 10.116626 29 C 6.302412 8.691455 8.839349 8.413464 9.367192 30 C 4.985999 7.546079 7.619316 7.027900 7.980538 31 C 8.197744 10.676034 11.285572 10.585176 11.547822 32 H 7.361105 6.708646 5.274300 4.631727 3.697840 33 H 7.418469 7.315515 2.690374 4.966925 4.657323 34 H 2.936897 2.588790 4.475322 2.435107 2.754833 35 H 6.191821 2.679667 4.498744 6.012903 6.305319 36 H 3.745141 5.611307 3.076940 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260865 6.108047 38 H 4.422162 8.039883 9.404646 7.197947 8.111699 39 H 6.774817 9.877897 11.140641 9.474513 10.415003 40 H 7.130231 9.173057 8.990636 9.035297 9.972281 41 H 4.923372 7.131020 6.698738 6.582940 7.508866 42 H 5.270649 6.515582 2.260380 3.356441 3.554379 43 H 4.715426 6.956765 3.797977 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680046 14.229095 13.668380 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190848 14.595474 13 C 3.609401 2.432177 1.454939 4.901292 12.349216 14 C 4.488282 2.864763 2.437915 3.775626 11.377426 15 C 4.915898 3.692458 3.264302 3.600570 10.978887 16 C 5.555891 4.181576 4.192934 4.008608 11.112837 17 C 6.123515 5.110280 5.112421 4.808357 11.352080 18 C 6.363718 5.765513 5.467842 5.080042 11.220591 19 C 5.578521 5.239552 4.671422 5.041954 11.450328 20 C 4.687413 4.162808 3.462843 4.531852 11.493606 21 C 5.775343 4.322379 3.753822 2.410076 9.955273 22 C 7.085214 5.388963 5.041856 1.300434 8.874885 23 C 9.194635 7.251496 7.177755 2.308168 7.766555 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974017 8.577668 2.459861 5.388406 26 C 11.808486 10.036388 9.746053 3.743069 4.831445 27 C 13.042410 11.337999 10.981143 4.881149 3.508998 28 C 13.212788 11.681959 11.180682 5.072637 2.595990 29 C 12.180103 10.794355 10.188601 4.225120 3.509229 30 C 10.852348 9.419873 8.847121 2.838788 4.832691 31 C 14.573932 13.090496 12.553255 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168217 33 H 2.153088 3.226285 2.128824 7.333990 14.511154 34 H 5.897449 4.200931 4.476122 4.096009 11.191119 35 H 7.402233 6.849369 6.548335 5.492648 10.938678 36 H 6.015906 4.868407 4.027415 2.570608 9.722504 37 H 10.054408 8.028792 8.069413 3.351693 7.732164 38 H 11.851315 9.951097 9.796701 4.099393 5.634642 39 H 13.955143 12.179145 11.887648 5.847077 3.488646 40 H 12.498570 11.270189 10.563899 4.858564 3.489129 41 H 10.072761 8.790662 8.116360 2.463715 5.650720 42 H 3.932000 3.305297 2.070177 4.945701 12.132602 43 H 4.146392 2.796502 2.086430 5.127203 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630261 4.123137 2.682664 1.560882 0.000000 16 C 5.026571 5.057883 3.890901 2.586398 1.481530 17 C 5.719048 5.739038 4.980641 3.820039 2.454193 18 C 6.263776 5.854415 5.294662 4.365485 2.817868 19 C 5.707056 4.907974 4.480966 3.867359 2.423163 20 C 4.783794 3.852636 3.153200 2.665936 1.471834 21 C 5.472012 4.789832 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507179 8.406348 6.082097 4.783935 4.869878 24 C 8.797546 8.378413 6.036682 4.829441 4.723299 25 C 10.196599 9.648357 7.316121 6.184784 5.964257 26 C 11.282986 10.873937 8.500925 7.331649 7.179939 27 C 12.574874 12.065489 9.705324 8.582914 8.358584 28 C 12.881700 12.164960 9.877310 8.846299 8.505881 29 C 11.953047 11.092757 8.887767 7.932501 7.518611 30 C 10.587879 9.788083 7.558134 6.561160 6.185757 31 C 14.280697 13.503671 11.239644 10.244332 9.867928 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071818 4.445236 34 H 5.138995 5.499962 4.171090 2.766606 2.224232 35 H 7.326270 6.901949 6.326201 5.358627 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280009 9.329193 7.023242 5.722630 5.843323 38 H 11.212588 10.991852 8.604108 7.386366 7.348667 39 H 13.428760 13.007781 10.623949 9.478300 9.295967 40 H 12.381856 11.370853 9.270634 8.414842 7.923534 41 H 9.910553 8.973169 6.840441 5.934969 5.484309 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166326 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637936 2.650373 22 C 3.088577 4.138883 4.660646 4.591146 3.875186 23 C 4.716148 5.576510 6.321736 6.624444 6.135230 24 C 4.820874 5.567776 6.005771 6.185743 5.770229 25 C 6.076415 6.648207 6.898223 7.102487 6.836215 26 C 7.140193 7.693619 8.057532 8.377710 8.136443 27 C 8.348507 8.798922 9.029611 9.349454 9.199788 28 C 8.633525 8.990513 8.995587 9.219230 9.149836 29 C 7.788486 8.125204 7.983475 8.086743 8.024923 30 C 6.478342 6.915370 6.869600 6.946787 6.785784 31 C 9.999546 10.284676 10.206437 10.434254 10.433362 32 H 5.545081 6.156674 6.827324 6.427620 5.617479 33 H 5.554091 6.156220 6.029393 4.912746 3.902635 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727277 37 H 5.538455 6.342153 7.176937 7.585796 7.140505 38 H 7.184661 7.807628 8.355344 8.744828 8.444608 39 H 9.206349 9.654368 9.957154 10.338450 10.192668 40 H 8.290675 8.543329 8.221550 8.237912 8.248060 41 H 5.939014 6.356937 6.161957 6.097078 5.930188 42 H 4.315947 5.255399 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020313 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267532 2.792416 29 C 6.488298 5.517895 4.955753 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705479 4.230375 32 H 6.297427 7.325428 9.051926 9.463196 10.891765 33 H 5.004944 6.456868 8.791493 8.601551 9.775744 34 H 2.958482 3.054352 4.257485 4.664574 6.008183 35 H 4.881897 5.286496 6.702437 6.299589 7.006753 36 H 1.085501 2.132696 4.487601 3.914776 4.949085 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949407 6.155285 5.899379 4.635143 3.406685 41 H 4.468927 3.733061 4.043134 2.677196 2.147317 42 H 2.751394 4.143582 6.477007 6.201735 7.348504 43 H 3.087604 4.117348 6.093126 6.141652 7.420857 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615062 12.741048 11.366027 33 H 11.059412 12.181470 12.161586 11.015814 9.766566 34 H 6.925898 8.205634 8.662974 7.960918 6.633996 35 H 8.109448 8.965414 8.855015 7.866481 6.880028 36 H 6.272931 7.337075 7.316463 6.227058 4.935387 37 H 2.908880 4.244457 5.283869 5.315230 4.317230 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615434 9.730298 9.748833 8.657911 7.388594 43 H 8.523323 9.739226 9.983625 9.070097 7.753121 31 32 33 34 35 31 C 0.000000 32 H 15.027490 0.000000 33 H 13.451883 4.168915 0.000000 34 H 10.059084 5.528205 6.130948 0.000000 35 H 9.979564 7.856903 7.020263 4.186049 0.000000 36 H 8.635644 6.863087 4.858801 3.969499 5.130491 37 H 6.626124 9.746418 9.768504 4.951928 7.499819 38 H 4.586281 11.770459 11.275071 6.809459 8.467466 39 H 2.674206 14.048227 13.162650 8.982811 9.873119 40 H 2.674191 13.215147 11.196186 8.583236 8.042667 41 H 4.599868 10.737713 8.880596 6.245285 6.215804 42 H 11.057460 5.194264 2.568160 4.799964 6.248134 43 H 11.346105 4.809641 3.514661 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626200 2.241145 0.000000 39 H 8.338179 4.694479 2.459336 0.000000 40 H 6.546301 6.338286 4.959182 4.301983 0.000000 41 H 4.127238 4.792608 4.296595 4.958213 2.482307 42 H 2.485812 7.482479 8.849665 10.700989 8.920938 43 H 3.241993 6.968882 8.559680 10.612477 9.504693 41 42 43 41 H 0.000000 42 H 6.565847 0.000000 43 H 7.118293 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277752 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3967310514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000033 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2507 1757. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000102 -0.000000126 -0.000001067 2 9 0.000000105 0.000001423 -0.000000082 3 9 0.000000111 0.000001276 0.000001091 4 8 0.000000085 0.000000898 -0.000000841 5 1 0.000000124 0.000001260 -0.000000906 6 7 0.000000393 0.000002548 0.000000149 7 7 0.000000235 0.000001855 -0.000000541 8 7 0.000000288 0.000001621 -0.000000088 9 7 -0.000000085 -0.000000753 0.000000002 10 7 -0.000000502 -0.000003678 0.000000697 11 6 0.000000348 0.000002485 -0.000000396 12 6 0.000000288 0.000002008 0.000000350 13 6 0.000000092 0.000000983 0.000000033 14 6 0.000000114 0.000000772 -0.000000176 15 6 0.000000030 0.000000966 0.000000224 16 6 0.000000215 0.000001037 -0.000000074 17 6 0.000000325 0.000001201 0.000000205 18 6 0.000000156 0.000001269 0.000000826 19 6 0.000000420 0.000001212 0.000001126 20 6 0.000000341 0.000001052 0.000000718 21 6 0.000000025 0.000000247 0.000000094 22 6 -0.000000035 -0.000000218 -0.000000345 23 6 -0.000000200 -0.000000779 -0.000000975 24 6 -0.000000190 -0.000001011 -0.000000350 25 6 -0.000000238 -0.000001605 -0.000000227 26 6 -0.000000302 -0.000002014 -0.000000614 27 6 -0.000000360 -0.000002423 -0.000000304 28 6 -0.000000399 -0.000002661 0.000000306 29 6 -0.000000381 -0.000002361 0.000000721 30 6 -0.000000276 -0.000001821 0.000000410 31 6 -0.000000393 -0.000003359 0.000000230 32 1 0.000000390 0.000002810 -0.000000711 33 1 0.000000315 0.000001849 0.000000792 34 1 0.000000103 0.000001037 -0.000000596 35 1 0.000000208 0.000001158 0.000001090 36 1 0.000000024 0.000000040 0.000000437 37 1 -0.000000271 -0.000001057 -0.000001371 38 1 -0.000000342 -0.000001956 -0.000001059 39 1 -0.000000441 -0.000002889 -0.000000683 40 1 -0.000000298 -0.000002423 0.000001077 41 1 -0.000000183 -0.000001440 0.000000690 42 1 0.000000147 0.000000818 0.000000446 43 1 0.000000115 0.000000748 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000043 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.73D-12 DEPred=-6.56D-12 R=-4.16D-01 Trust test=-4.16D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.66793549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30057 0.69943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 -0.00000 2.98064 R26 2.54473 0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 -0.00000 0.00000 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-0.00000 0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 -0.00000 -0.00398 D95 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 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=-1.255072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646337 5.301163 7.296632 2 9 0 -1.111852 7.921401 3.842687 3 9 0 3.888662 9.620264 3.883435 4 8 0 3.115079 5.624583 4.903701 5 1 0 3.257126 5.387645 3.965591 6 7 0 5.256354 7.457104 0.950229 7 7 0 4.349510 6.053184 2.457969 8 7 0 4.951254 7.088503 3.082105 9 7 0 2.054180 7.542692 8.479313 10 7 0 -0.390733 9.413261 15.446701 11 6 0 4.555726 6.320175 1.180939 12 6 0 5.483441 7.914721 2.169794 13 6 0 4.939472 7.173647 4.534502 14 6 0 3.539700 6.927064 5.063237 15 6 0 2.419463 8.005468 4.927337 16 6 0 1.063556 7.509372 4.595171 17 6 0 0.117144 8.360188 4.154963 18 6 0 0.345667 9.791512 4.256666 19 6 0 1.633310 10.180026 4.202781 20 6 0 2.658827 9.344519 4.365247 21 6 0 3.075373 7.577890 6.296565 22 6 0 2.296023 6.917899 7.364740 23 6 0 1.008642 5.522745 8.872129 24 6 0 1.323600 6.765068 9.351145 25 6 0 0.953261 7.318338 10.667591 26 6 0 0.296715 6.535738 11.626998 27 6 0 -0.052179 7.069661 12.857110 28 6 0 0.257856 8.404608 13.144286 29 6 0 0.916797 9.196102 12.197409 30 6 0 1.260020 8.651456 10.969027 31 6 0 -0.101444 8.963275 14.419637 32 1 0 4.187706 5.672906 0.398145 33 1 0 6.011180 8.818569 2.437655 34 1 0 0.834433 6.458570 4.722421 35 1 0 -0.485740 10.427486 4.555524 36 1 0 3.702609 8.371883 6.689582 37 1 0 0.444466 4.734118 9.347979 38 1 0 0.058118 5.498473 11.419027 39 1 0 -0.559778 6.460561 13.596394 40 1 0 1.154631 10.228787 12.426636 41 1 0 1.769823 9.255017 10.227736 42 1 0 5.325959 8.148619 4.820318 43 1 0 5.584709 6.391740 4.943944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826292 4.926263 4.195811 0.000000 5 H 3.701075 5.052028 4.280262 0.977940 0.000000 6 N 7.612958 7.009702 3.892754 4.855216 4.167970 7 N 5.593330 5.935836 3.868900 2.772926 1.977162 8 N 5.646176 6.167127 2.860252 2.972004 2.558033 9 N 2.567007 5.627209 5.366910 4.194002 5.144414 10 N 9.353215 11.721724 12.331471 11.738810 12.701509 11 C 6.848697 6.462993 4.317296 4.051946 3.210960 12 C 6.916540 6.804153 2.896336 4.281134 3.816736 13 C 4.688315 6.136470 2.741172 2.421634 2.518680 14 C 3.349095 4.910742 2.960917 1.379207 1.911671 15 C 3.677574 3.695095 2.419884 2.480535 2.911980 16 C 3.537473 2.338462 3.597729 2.802921 3.116062 17 C 4.643937 1.341820 3.985708 4.126955 4.327974 18 C 5.576412 2.406877 3.566712 5.044957 5.287282 19 C 5.777144 3.573090 2.345619 4.841383 5.065565 20 C 5.095771 4.064032 1.349323 3.786293 4.021757 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002549 4.686017 2.898315 3.849624 23 C 1.714043 5.961991 7.069034 4.493982 5.398894 24 C 2.543265 6.132833 6.680385 4.928475 5.885576 25 C 3.989074 7.155955 7.742106 6.384724 7.345214 26 C 4.700821 8.031165 9.076296 7.346843 8.293329 27 C 6.077125 9.116369 10.127322 8.681964 9.635340 28 C 6.764193 9.414316 10.021174 9.154207 10.116626 29 C 6.302412 8.691471 8.839347 8.413464 9.367194 30 C 4.985999 7.546090 7.619315 7.027900 7.980539 31 C 8.197744 10.676062 11.285572 10.585175 11.547822 32 H 7.361106 6.708645 5.274306 4.631727 3.697840 33 H 7.418468 7.315505 2.690368 4.966923 4.657321 34 H 2.936893 2.588790 4.475323 2.435106 2.754834 35 H 6.191818 2.679667 4.498744 6.012903 6.305319 36 H 3.745142 5.611309 3.076935 3.328997 4.065004 37 H 2.444188 6.548980 8.099268 5.260867 6.108049 38 H 4.422161 8.039922 9.404646 7.197944 8.111698 39 H 6.774817 9.877937 11.140642 9.474511 10.415002 40 H 7.130231 9.173067 8.990635 9.035298 9.972283 41 H 4.923371 7.131020 6.698734 6.582942 7.508868 42 H 5.270651 6.515581 2.260378 3.356441 3.554378 43 H 4.715430 6.956764 3.797976 2.586353 2.717173 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613906 6.142409 0.000000 10 N 15.680045 14.229096 13.668378 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811437 15.412547 12 C 1.322241 2.198673 1.340958 7.190846 14.595471 13 C 3.609401 2.432176 1.454939 4.901289 12.349212 14 C 4.488281 2.864765 2.437915 3.775625 11.377425 15 C 4.915896 3.692461 3.264302 3.600573 10.978893 16 C 5.555887 4.181579 4.192933 4.008616 11.112851 17 C 6.123509 5.110282 5.112419 4.808369 11.352103 18 C 6.363712 5.765515 5.467840 5.080054 11.220617 19 C 5.578516 5.239555 4.671422 5.041963 11.450346 20 C 4.687411 4.162812 3.462843 4.531856 11.493614 21 C 5.775342 4.322380 3.753822 2.410076 9.955273 22 C 7.085213 5.388964 5.041856 1.300434 8.874885 23 C 9.194634 7.251498 7.177755 2.308168 7.766554 24 C 9.301658 7.561665 7.250196 1.377874 6.863503 25 C 10.628404 8.974019 8.577667 2.459861 5.388405 26 C 11.808485 10.036388 9.746049 3.743068 4.831445 27 C 13.042409 11.337999 10.981139 4.881148 3.508998 28 C 13.212788 11.681960 11.180680 5.072638 2.595990 29 C 12.180104 10.794357 10.188601 4.225121 3.509229 30 C 10.852348 9.419876 8.847122 2.838789 4.832691 31 C 14.573932 13.090497 12.553253 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168222 33 H 2.153088 3.226285 2.128824 7.333986 14.511148 34 H 5.897447 4.200933 4.476121 4.096015 11.191131 35 H 7.402226 6.849371 6.548333 5.492663 10.938712 36 H 6.015905 4.868408 4.027415 2.570606 9.722502 37 H 10.054408 8.028795 8.069414 3.351693 7.732163 38 H 11.851313 9.951096 9.796696 4.099392 5.634642 39 H 13.955141 12.179145 11.887643 5.847076 3.488646 40 H 12.498571 11.270192 10.563901 4.858565 3.489129 41 H 10.072761 8.790666 8.116362 2.463717 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132597 43 H 4.146393 2.796499 2.086430 5.127198 12.455657 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622927 1.516484 0.000000 15 C 4.630263 4.123134 2.682664 1.560882 0.000000 16 C 5.026572 5.057879 3.890901 2.586398 1.481530 17 C 5.719046 5.739031 4.980640 3.820039 2.454193 18 C 6.263775 5.854408 5.294662 4.365485 2.817868 19 C 5.707057 4.907968 4.480966 3.867359 2.423163 20 C 4.783796 3.852632 3.153200 2.665936 1.471834 21 C 5.472013 4.789831 2.596756 1.469787 1.577284 22 C 6.610819 6.175819 3.881169 2.616053 2.671886 23 C 8.507181 8.406347 6.082097 4.783935 4.869879 24 C 8.797547 8.378411 6.036680 4.829441 4.723302 25 C 10.196600 9.648355 7.316118 6.184784 5.964261 26 C 11.282987 10.873933 8.500918 7.331647 7.179945 27 C 12.574876 12.065485 9.705317 8.582913 8.358591 28 C 12.881702 12.164958 9.877306 8.846299 8.505887 29 C 11.953050 11.092756 8.887766 7.932501 7.518614 30 C 10.587881 9.788082 7.558134 6.561160 6.185759 31 C 14.280699 13.503668 11.239639 10.244331 9.867934 32 H 1.080353 3.137420 4.463947 4.874003 5.392691 33 H 3.152722 1.080370 2.872473 4.071816 4.445231 34 H 5.138995 5.499959 4.171089 2.766606 2.224231 35 H 7.326268 6.901942 6.326202 5.358628 3.800608 36 H 5.939905 4.879430 2.758617 2.181522 2.210482 37 H 9.280010 9.329193 7.023243 5.722631 5.843323 38 H 11.212588 10.991846 8.604098 7.386363 7.348674 39 H 13.428761 13.007777 10.623941 9.478297 9.295975 40 H 12.381858 11.370853 9.270635 8.414843 7.923536 41 H 9.910555 8.973170 6.840445 5.934971 5.484308 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166328 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637937 2.650373 22 C 3.088580 4.138887 4.660650 4.591149 3.875186 23 C 4.716150 5.576514 6.321741 6.624447 6.135231 24 C 4.820881 5.567787 6.005783 6.185751 5.770232 25 C 6.076425 6.648223 6.898240 7.102499 6.836220 26 C 7.140209 7.693644 8.057558 8.377727 8.136452 27 C 8.348523 8.798948 9.029639 9.349474 9.199797 28 C 8.633537 8.990534 8.995610 9.219246 9.149843 29 C 7.788493 8.125216 7.983489 8.086753 8.024928 30 C 6.478348 6.915379 6.869611 6.946794 6.785787 31 C 9.999560 10.284699 10.206462 10.434271 10.433370 32 H 5.545083 6.156675 6.827325 6.427622 5.617482 33 H 5.554085 6.156210 6.029383 4.912737 3.902628 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382178 3.706152 2.727276 37 H 5.538455 6.342156 7.176939 7.585798 7.140505 38 H 7.184680 7.807658 8.355374 8.744849 8.444618 39 H 9.206369 9.654399 9.957187 10.338473 10.192679 40 H 8.290679 8.543338 8.221560 8.237919 8.248062 41 H 5.939013 6.356937 6.161958 6.097078 5.930187 42 H 4.315947 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297429 7.325429 9.051928 9.463198 10.891768 33 H 5.004941 6.456865 8.791491 8.601548 9.775740 34 H 2.958483 3.054354 4.257487 4.664580 6.008192 35 H 4.881900 5.286502 6.702443 6.299603 7.006774 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043133 2.677196 2.147317 42 H 2.751395 4.143581 6.477007 6.201732 7.348500 43 H 3.087605 4.117347 6.093126 6.141648 7.420851 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915176 13.234552 13.615066 12.741052 11.366030 33 H 11.059406 12.181463 12.161581 11.015810 9.766563 34 H 6.925913 8.205649 8.662986 7.960924 6.634000 35 H 8.109481 8.965450 8.855044 7.866500 6.880042 36 H 6.272927 7.337072 7.316461 6.227058 4.935387 37 H 2.908881 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615426 9.730290 9.748828 8.657910 7.388594 43 H 8.523311 9.739214 9.983617 9.070094 7.753120 31 32 33 34 35 31 C 0.000000 32 H 15.027494 0.000000 33 H 13.451878 4.168915 0.000000 34 H 10.059096 5.528207 6.130943 0.000000 35 H 9.979596 7.856903 7.020253 4.186049 0.000000 36 H 8.635642 6.863088 4.858798 3.969499 5.130495 37 H 6.626123 9.746420 9.768502 4.951929 7.499823 38 H 4.586281 11.770462 11.275063 6.809478 8.467504 39 H 2.674206 14.048230 13.162642 8.982829 9.873161 40 H 2.674191 13.215150 11.196184 8.583239 8.042680 41 H 4.599868 10.737716 8.880595 6.245284 6.215806 42 H 11.057455 5.194265 2.568160 4.799963 6.248135 43 H 11.346096 4.809639 3.514664 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626195 2.241148 0.000000 39 H 8.338174 4.694480 2.459336 0.000000 40 H 6.546302 6.338284 4.959182 4.301983 0.000000 41 H 4.127242 4.792606 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849655 10.700979 8.920939 43 H 3.241993 6.968884 8.559664 10.612462 9.504694 41 42 43 41 H 0.000000 42 H 6.565851 0.000000 43 H 7.118298 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277748 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964117009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000023 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2113 1802. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2470 2413. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000106 -0.000000165 -0.000001006 2 9 0.000000256 0.000001461 -0.000000044 3 9 0.000000309 0.000001295 0.000000994 4 8 0.000000084 0.000000861 -0.000000821 5 1 0.000000116 0.000001275 -0.000000896 6 7 0.000000387 0.000002527 0.000000103 7 7 0.000000252 0.000001954 -0.000000518 8 7 0.000000227 0.000001554 -0.000000063 9 7 -0.000000100 -0.000000645 -0.000000033 10 7 -0.000000511 -0.000003699 0.000000628 11 6 0.000000341 0.000002478 -0.000000399 12 6 0.000000307 0.000001981 0.000000389 13 6 0.000000137 0.000000963 -0.000000017 14 6 0.000000095 0.000000776 -0.000000188 15 6 0.000000194 0.000000840 0.000000227 16 6 0.000000105 0.000001059 -0.000000136 17 6 0.000000174 0.000001343 0.000000171 18 6 0.000000293 0.000001241 0.000000877 19 6 0.000000160 0.000001151 0.000001133 20 6 0.000000167 0.000001152 0.000000795 21 6 0.000000061 0.000000249 0.000000054 22 6 -0.000000061 -0.000000223 -0.000000285 23 6 -0.000000182 -0.000000852 -0.000000994 24 6 -0.000000193 -0.000001105 -0.000000464 25 6 -0.000000255 -0.000001624 -0.000000185 26 6 -0.000000373 -0.000002053 -0.000000548 27 6 -0.000000406 -0.000002545 -0.000000387 28 6 -0.000000389 -0.000002704 0.000000239 29 6 -0.000000300 -0.000002309 0.000000652 30 6 -0.000000208 -0.000001727 0.000000420 31 6 -0.000000436 -0.000003257 0.000000461 32 1 0.000000363 0.000002820 -0.000000717 33 1 0.000000344 0.000001868 0.000000797 34 1 0.000000107 0.000000980 -0.000000585 35 1 0.000000264 0.000001103 0.000001078 36 1 0.000000038 0.000000056 0.000000449 37 1 -0.000000240 -0.000001018 -0.000001383 38 1 -0.000000359 -0.000001922 -0.000001069 39 1 -0.000000475 -0.000002872 -0.000000687 40 1 -0.000000276 -0.000002414 0.000001097 41 1 -0.000000158 -0.000001460 0.000000706 42 1 0.000000159 0.000000837 0.000000456 43 1 0.000000088 0.000000770 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 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= 2.73D-11 DEPred=-1.26D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.23491754D-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: 0.77312 0.22688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98064 -0.00000 0.00000 -0.00000 -0.00000 2.98064 R26 2.54473 0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27354 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 -0.00000 0.00000 -0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A21 1.97948 -0.00000 -0.00000 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0.00000 0.00000 3.06664 D55 -2.48407 -0.00000 0.00000 0.00000 0.00000 -2.48407 D56 0.52023 0.00000 0.00000 0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00000 0.00000 0.00000 1.22964 D58 -2.04924 0.00000 0.00000 0.00000 0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00000 0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83370 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50813 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 -0.00000 -0.00000 -0.00000 -0.00000 2.74661 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25212 D75 -0.11293 0.00000 0.00000 0.00000 0.00000 -0.11292 D76 3.01543 0.00000 0.00000 0.00000 0.00000 3.01543 D77 1.20662 -0.00000 0.00000 0.00000 0.00000 1.20663 D78 -1.94821 0.00000 0.00000 0.00000 0.00000 -1.94820 D79 -2.73020 -0.00000 0.00000 0.00000 0.00000 -2.73020 D80 0.39815 0.00000 0.00000 0.00000 0.00000 0.39816 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D83 -3.13235 0.00000 -0.00000 0.00000 -0.00000 -3.13235 D84 0.00325 -0.00000 -0.00000 0.00000 -0.00000 0.00325 D85 -3.05912 -0.00000 -0.00000 -0.00000 -0.00000 -3.05912 D86 0.08379 -0.00000 -0.00000 0.00000 -0.00000 0.08379 D87 0.08873 -0.00000 -0.00000 -0.00000 -0.00000 0.08872 D88 -3.05155 -0.00000 -0.00000 0.00000 -0.00000 -3.05156 D89 -3.13539 0.00000 -0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 -0.00000 0.00000 -0.00000 0.01191 D91 0.00489 0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.343499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646344 5.301159 7.296635 2 9 0 -1.111854 7.921401 3.842697 3 9 0 3.888660 9.620263 3.883432 4 8 0 3.115081 5.624582 4.903700 5 1 0 3.257125 5.387646 3.965589 6 7 0 5.256353 7.457104 0.950227 7 7 0 4.349506 6.053186 2.457966 8 7 0 4.951253 7.088503 3.082102 9 7 0 2.054182 7.542691 8.479313 10 7 0 -0.390741 9.413266 15.446696 11 6 0 4.555723 6.320177 1.180936 12 6 0 5.483442 7.914720 2.169792 13 6 0 4.939472 7.173647 4.534500 14 6 0 3.539702 6.927063 5.063236 15 6 0 2.419465 8.005467 4.927339 16 6 0 1.063557 7.509371 4.595175 17 6 0 0.117143 8.360188 4.154970 18 6 0 0.345667 9.791511 4.256676 19 6 0 1.633309 10.180025 4.202787 20 6 0 2.658827 9.344518 4.365249 21 6 0 3.075376 7.577889 6.296565 22 6 0 2.296027 6.917897 7.364741 23 6 0 1.008647 5.522742 8.872131 24 6 0 1.323603 6.765066 9.351145 25 6 0 0.953261 7.318338 10.667590 26 6 0 0.296711 6.535739 11.626995 27 6 0 -0.052185 7.069663 12.857107 28 6 0 0.257852 8.404610 13.144283 29 6 0 0.916797 9.196103 12.197407 30 6 0 1.260022 8.651455 10.969026 31 6 0 -0.101450 8.963279 14.419633 32 1 0 4.187701 5.672909 0.398142 33 1 0 6.011183 8.818568 2.437653 34 1 0 0.834434 6.458569 4.722423 35 1 0 -0.485739 10.427485 4.555537 36 1 0 3.702613 8.371881 6.689582 37 1 0 0.444473 4.734115 9.347981 38 1 0 0.058112 5.498475 11.419025 39 1 0 -0.559787 6.460565 13.596390 40 1 0 1.154632 10.228787 12.426634 41 1 0 1.769828 9.255015 10.227736 42 1 0 5.325959 8.148619 4.820315 43 1 0 5.584711 6.391741 4.943941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138386 0.000000 3 F 5.944122 5.281376 0.000000 4 O 2.826293 4.926264 4.195811 0.000000 5 H 3.701076 5.052029 4.280261 0.977940 0.000000 6 N 7.612960 7.009708 3.892754 4.855217 4.167971 7 N 5.593330 5.935837 3.868898 2.772926 1.977162 8 N 5.646176 6.167130 2.860252 2.972004 2.558033 9 N 2.567007 5.627203 5.366911 4.194003 5.144414 10 N 9.353215 11.721709 12.331471 11.738810 12.701510 11 C 6.848698 6.462996 4.317294 4.051947 3.210960 12 C 6.916541 6.804159 2.896337 4.281135 3.816737 13 C 4.688315 6.136471 2.741173 2.421634 2.518681 14 C 3.349095 4.910742 2.960918 1.379207 1.911671 15 C 3.677575 3.695095 2.419884 2.480535 2.911980 16 C 3.537474 2.338462 3.597728 2.802921 3.116061 17 C 4.643938 1.341820 3.985707 4.126956 4.327974 18 C 5.576412 2.406877 3.566712 5.044957 5.287282 19 C 5.777144 3.573090 2.345619 4.841382 5.065564 20 C 5.095772 4.064032 1.349322 3.786293 4.021757 21 C 2.868060 4.865426 3.264343 2.399387 3.203693 22 C 1.743722 5.002546 4.686019 2.898316 3.849624 23 C 1.714043 5.961988 7.069036 4.493983 5.398894 24 C 2.543265 6.132827 6.680386 4.928475 5.885576 25 C 3.989074 7.155945 7.742107 6.384724 7.345215 26 C 4.700821 8.031153 9.076296 7.346844 8.293330 27 C 6.077126 9.116356 10.127322 8.681965 9.635341 28 C 6.764193 9.414302 10.021174 9.154208 10.116627 29 C 6.302412 8.691460 8.839347 8.413464 9.367193 30 C 4.985999 7.546081 7.619315 7.027900 7.980539 31 C 8.197744 10.676048 11.285572 10.585176 11.547823 32 H 7.361107 6.708648 5.274303 4.631727 3.697840 33 H 7.418470 7.315512 2.690372 4.966924 4.657322 34 H 2.936896 2.588790 4.475322 2.435106 2.754833 35 H 6.191818 2.679667 4.498744 6.012902 6.305319 36 H 3.745142 5.611308 3.076938 3.328997 4.065004 37 H 2.444188 6.548978 8.099270 5.260867 6.108049 38 H 4.422162 8.039909 9.404647 7.197946 8.111699 39 H 6.774817 9.877922 11.140642 9.474512 10.415003 40 H 7.130231 9.173057 8.990635 9.035298 9.972282 41 H 4.923371 7.131013 6.698735 6.582941 7.508867 42 H 5.270651 6.515582 2.260380 3.356441 3.554378 43 H 4.715429 6.956765 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142409 0.000000 10 N 15.680046 14.229096 13.668379 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595472 13 C 3.609401 2.432177 1.454939 4.901290 12.349213 14 C 4.488282 2.864764 2.437915 3.775626 11.377426 15 C 4.915898 3.692460 3.264303 3.600571 10.978890 16 C 5.555890 4.181578 4.192934 4.008613 11.112844 17 C 6.123514 5.110282 5.112421 4.808363 11.352091 18 C 6.363717 5.765515 5.467842 5.080047 11.220602 19 C 5.578521 5.239554 4.671423 5.041958 11.450335 20 C 4.687413 4.162810 3.462843 4.531854 11.493609 21 C 5.775343 4.322380 3.753823 2.410076 9.955273 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194636 7.251498 7.177756 2.308168 7.766554 24 C 9.301659 7.561665 7.250197 1.377874 6.863503 25 C 10.628405 8.974019 8.577668 2.459861 5.388405 26 C 11.808486 10.036389 9.746051 3.743068 4.831445 27 C 13.042410 11.337999 10.981141 4.881149 3.508997 28 C 13.212788 11.681960 11.180681 5.072637 2.595990 29 C 12.180104 10.794356 10.188601 4.225120 3.509229 30 C 10.852348 9.419875 8.847122 2.838788 4.832691 31 C 14.573932 13.090497 12.553254 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564654 16.168220 33 H 2.153088 3.226285 2.128824 7.333988 14.511151 34 H 5.897449 4.200932 4.476122 4.096013 11.191126 35 H 7.402233 6.849372 6.548335 5.492654 10.938693 36 H 6.015906 4.868407 4.027415 2.570606 9.722503 37 H 10.054409 8.028795 8.069415 3.351693 7.732163 38 H 11.851315 9.951097 9.796698 4.099392 5.634642 39 H 13.955142 12.179146 11.887645 5.847076 3.488646 40 H 12.498570 11.270191 10.563900 4.858564 3.489129 41 H 10.072761 8.790664 8.116361 2.463716 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132599 43 H 4.146392 2.796501 2.086430 5.127200 12.455661 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622928 1.516484 0.000000 15 C 4.630263 4.123136 2.682664 1.560882 0.000000 16 C 5.026573 5.057882 3.890901 2.586398 1.481530 17 C 5.719049 5.739036 4.980641 3.820039 2.454193 18 C 6.263778 5.854414 5.294662 4.365485 2.817868 19 C 5.707058 4.907972 4.480966 3.867359 2.423163 20 C 4.783795 3.852635 3.153200 2.665936 1.471834 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610820 6.175820 3.881169 2.616053 2.671886 23 C 8.507181 8.406348 6.082098 4.783935 4.869879 24 C 8.797548 8.378412 6.036681 4.829441 4.723301 25 C 10.196601 9.648356 7.316120 6.184784 5.964259 26 C 11.282988 10.873935 8.500920 7.331648 7.179943 27 C 12.574876 12.065487 9.705320 8.582913 8.358588 28 C 12.881701 12.164959 9.877307 8.846299 8.505884 29 C 11.953049 11.092757 8.887766 7.932501 7.518612 30 C 10.587880 9.788083 7.558134 6.561160 6.185757 31 C 14.280698 13.503669 11.239641 10.244331 9.867931 32 H 1.080353 3.137420 4.463948 4.874003 5.392690 33 H 3.152722 1.080370 2.872472 4.071817 4.445235 34 H 5.138996 5.499961 4.171090 2.766606 2.224232 35 H 7.326271 6.901948 6.326201 5.358627 3.800607 36 H 5.939905 4.879431 2.758617 2.181523 2.210482 37 H 9.280011 9.329194 7.023243 5.722631 5.843323 38 H 11.212589 10.991849 8.604101 7.386365 7.348672 39 H 13.428762 13.007779 10.623944 9.478298 9.295973 40 H 12.381857 11.370853 9.270635 8.414842 7.923534 41 H 9.910554 8.973170 6.840444 5.934971 5.484306 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901813 3.166327 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734912 4.063569 3.637936 2.650373 22 C 3.088579 4.138884 4.660647 4.591146 3.875186 23 C 4.716149 5.576512 6.321737 6.624444 6.135231 24 C 4.820878 5.567781 6.005776 6.185746 5.770230 25 C 6.076421 6.648215 6.898230 7.102492 6.836217 26 C 7.140204 7.693635 8.057547 8.377719 8.136449 27 C 8.348517 8.798937 9.029626 9.349464 9.199793 28 C 8.633532 8.990524 8.995597 9.219237 9.149839 29 C 7.788488 8.125207 7.983478 8.086745 8.024924 30 C 6.478344 6.915371 6.869601 6.946787 6.785784 31 C 9.999553 10.284687 10.206448 10.434261 10.433365 32 H 5.545083 6.156677 6.827327 6.427623 5.617481 33 H 5.554089 6.156217 6.029390 4.912743 3.902633 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382176 3.706150 2.727276 37 H 5.538455 6.342154 7.176937 7.585796 7.140505 38 H 7.184675 7.807648 8.355363 8.744841 8.444615 39 H 9.206362 9.654387 9.957174 10.338463 10.192675 40 H 8.290674 8.543329 8.221548 8.237911 8.248059 41 H 5.939010 6.356931 6.161950 6.097073 5.930185 42 H 4.315947 5.255398 5.274476 4.259532 2.958184 43 H 4.670286 5.864432 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831520 7.726771 6.621509 5.705478 4.230375 32 H 6.297429 7.325429 9.051929 9.463198 10.891767 33 H 5.004943 6.456867 8.791493 8.601550 9.775742 34 H 2.958483 3.054354 4.257487 4.664578 6.008189 35 H 4.881897 5.286498 6.702438 6.299594 7.006762 36 H 1.085501 2.132696 4.487601 3.914775 4.949084 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298209 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949407 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733062 4.043133 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348502 43 H 3.087604 4.117348 6.093127 6.141650 7.420853 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915176 13.234551 13.615065 12.741050 11.366029 33 H 11.059408 12.181466 12.161583 11.015812 9.766565 34 H 6.925909 8.205645 8.662981 7.960921 6.633997 35 H 8.109466 8.965433 8.855027 7.866485 6.880029 36 H 6.272928 7.337072 7.316461 6.227058 4.935387 37 H 2.908881 4.244457 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615429 9.730293 9.748830 8.657911 7.388595 43 H 8.523315 9.739218 9.983620 9.070096 7.753121 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451880 4.168915 0.000000 34 H 10.059092 5.528206 6.130946 0.000000 35 H 9.979577 7.856906 7.020260 4.186049 0.000000 36 H 8.635643 6.863088 4.858799 3.969499 5.130492 37 H 6.626123 9.746421 9.768504 4.951929 7.499819 38 H 4.586281 11.770462 11.275066 6.809473 8.467489 39 H 2.674206 14.048230 13.162645 8.982824 9.873143 40 H 2.674191 13.215148 11.196185 8.583236 8.042666 41 H 4.599868 10.737714 8.880596 6.245282 6.215796 42 H 11.057456 5.194264 2.568160 4.799963 6.248134 43 H 11.346099 4.809640 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626196 2.241147 0.000000 39 H 8.338175 4.694480 2.459336 0.000000 40 H 6.546302 6.338285 4.959182 4.301983 0.000000 41 H 4.127241 4.792606 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849658 10.700982 8.920939 43 H 3.241992 6.968884 8.559669 10.612467 9.504695 41 42 43 41 H 0.000000 42 H 6.565850 0.000000 43 H 7.118298 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277749 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3965073169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2153 1843. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3187 3144. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000135 -0.000000145 -0.000001011 2 9 0.000000316 0.000001456 -0.000000057 3 9 0.000000394 0.000001298 0.000000984 4 8 0.000000063 0.000000867 -0.000000802 5 1 0.000000131 0.000001268 -0.000000901 6 7 0.000000381 0.000002557 0.000000101 7 7 0.000000309 0.000001923 -0.000000499 8 7 0.000000188 0.000001572 -0.000000067 9 7 -0.000000043 -0.000000619 -0.000000016 10 7 -0.000000478 -0.000003715 0.000000644 11 6 0.000000335 0.000002433 -0.000000378 12 6 0.000000290 0.000002007 0.000000418 13 6 0.000000141 0.000000968 -0.000000045 14 6 0.000000141 0.000000738 -0.000000202 15 6 0.000000230 0.000000812 0.000000256 16 6 0.000000055 0.000001046 -0.000000120 17 6 0.000000102 0.000001456 0.000000161 18 6 0.000000327 0.000001171 0.000000850 19 6 0.000000079 0.000001159 0.000001103 20 6 0.000000115 0.000001203 0.000000863 21 6 0.000000054 0.000000239 0.000000030 22 6 -0.000000087 -0.000000244 -0.000000288 23 6 -0.000000200 -0.000000849 -0.000001036 24 6 -0.000000187 -0.000001163 -0.000000485 25 6 -0.000000263 -0.000001620 -0.000000182 26 6 -0.000000380 -0.000002070 -0.000000501 27 6 -0.000000363 -0.000002480 -0.000000354 28 6 -0.000000389 -0.000002716 0.000000256 29 6 -0.000000348 -0.000002340 0.000000700 30 6 -0.000000230 -0.000001672 0.000000418 31 6 -0.000000445 -0.000003271 0.000000384 32 1 0.000000374 0.000002811 -0.000000724 33 1 0.000000328 0.000001882 0.000000791 34 1 0.000000110 0.000000957 -0.000000572 35 1 0.000000281 0.000001090 0.000001053 36 1 0.000000046 0.000000074 0.000000450 37 1 -0.000000236 -0.000001000 -0.000001385 38 1 -0.000000344 -0.000001936 -0.000001076 39 1 -0.000000448 -0.000002878 -0.000000692 40 1 -0.000000283 -0.000002415 0.000001084 41 1 -0.000000172 -0.000001457 0.000000687 42 1 0.000000155 0.000000835 0.000000463 43 1 0.000000088 0.000000767 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000038 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.36D-11 DEPred=-1.34D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.51132412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36823 0.63177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 -0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98064 0.00000 0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54473 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 0.00000 0.00000 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3.06663 D55 -2.48407 -0.00000 -0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 -0.00000 -0.00000 -0.00000 -0.00000 0.52023 D57 1.22964 -0.00000 -0.00000 -0.00000 -0.00000 1.22964 D58 -2.04924 -0.00000 -0.00000 -0.00000 -0.00000 -2.04924 D59 -0.20644 0.00000 -0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 -0.00000 -0.00000 -0.00000 -2.55848 D61 2.32195 0.00000 0.00000 -0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D64 -0.20999 -0.00000 -0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 -0.00000 -0.00000 0.00000 0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83370 0.00000 -0.00000 0.00000 -0.00000 -2.83370 D68 0.50813 0.00000 -0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 D73 2.74661 -0.00000 0.00000 0.00000 0.00000 2.74661 D74 -0.25212 -0.00000 0.00000 0.00000 0.00000 -0.25212 D75 -0.11292 -0.00000 -0.00000 -0.00000 -0.00001 -0.11293 D76 3.01543 -0.00000 -0.00000 -0.00000 -0.00001 3.01543 D77 1.20663 -0.00000 -0.00000 -0.00000 -0.00001 1.20662 D78 -1.94820 -0.00000 -0.00000 -0.00000 -0.00000 -1.94821 D79 -2.73020 0.00000 -0.00000 -0.00000 -0.00000 -2.73020 D80 0.39816 -0.00000 -0.00000 -0.00000 -0.00000 0.39815 D81 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 -0.00000 0.00000 -3.13235 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05912 0.00000 0.00000 -0.00000 0.00000 -3.05912 D86 0.08379 0.00000 0.00000 -0.00000 0.00000 0.08379 D87 0.08872 0.00000 0.00000 -0.00000 0.00000 0.08872 D88 -3.05156 0.00000 0.00000 -0.00000 0.00000 -3.05155 D89 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.066559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646333 5.301164 7.296631 2 9 0 -1.111852 7.921397 3.842680 3 9 0 3.888660 9.620265 3.883437 4 8 0 3.115079 5.624584 4.903701 5 1 0 3.257127 5.387645 3.965591 6 7 0 5.256355 7.457104 0.950231 7 7 0 4.349513 6.053184 2.457971 8 7 0 4.951254 7.088504 3.082106 9 7 0 2.054178 7.542692 8.479313 10 7 0 -0.390726 9.413260 15.446704 11 6 0 4.555730 6.320174 1.180940 12 6 0 5.483440 7.914722 2.169796 13 6 0 4.939471 7.173648 4.534504 14 6 0 3.539699 6.927065 5.063237 15 6 0 2.419462 8.005468 4.927337 16 6 0 1.063556 7.509370 4.595168 17 6 0 0.117143 8.360186 4.154958 18 6 0 0.345665 9.791510 4.256662 19 6 0 1.633308 10.180025 4.202779 20 6 0 2.658825 9.344519 4.365246 21 6 0 3.075371 7.577891 6.296565 22 6 0 2.296021 6.917899 7.364740 23 6 0 1.008638 5.522746 8.872129 24 6 0 1.323598 6.765068 9.351145 25 6 0 0.953260 7.318338 10.667591 26 6 0 0.296712 6.535739 11.626997 27 6 0 -0.052180 7.069662 12.857110 28 6 0 0.257859 8.404607 13.144288 29 6 0 0.916802 9.196101 12.197412 30 6 0 1.260023 8.651455 10.969029 31 6 0 -0.101439 8.963274 14.419640 32 1 0 4.187712 5.672904 0.398147 33 1 0 6.011178 8.818572 2.437656 34 1 0 0.834434 6.458568 4.722418 35 1 0 -0.485743 10.427483 4.555518 36 1 0 3.702606 8.371884 6.689582 37 1 0 0.444462 4.734119 9.347978 38 1 0 0.058111 5.498475 11.419026 39 1 0 -0.559781 6.460563 13.596394 40 1 0 1.154639 10.228784 12.426640 41 1 0 1.769828 9.255015 10.227739 42 1 0 5.325957 8.148621 4.820319 43 1 0 5.584709 6.391742 4.943946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944121 5.281376 0.000000 4 O 2.826293 4.926263 4.195812 0.000000 5 H 3.701076 5.052028 4.280263 0.977940 0.000000 6 N 7.612959 7.009700 3.892756 4.855215 4.167970 7 N 5.593331 5.935836 3.868903 2.772926 1.977162 8 N 5.646177 6.167126 2.860254 2.972004 2.558033 9 N 2.567007 5.627213 5.366909 4.194002 5.144414 10 N 9.353215 11.721734 12.331470 11.738810 12.701510 11 C 6.848697 6.462991 4.317299 4.051946 3.210960 12 C 6.916540 6.804150 2.896336 4.281133 3.816735 13 C 4.688316 6.136469 2.741172 2.421634 2.518680 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677574 3.695095 2.419884 2.480535 2.911981 16 C 3.537472 2.338462 3.597729 2.802920 3.116062 17 C 4.643937 1.341820 3.985708 4.126955 4.327974 18 C 5.576411 2.406877 3.566712 5.044956 5.287282 19 C 5.777143 3.573090 2.345619 4.841383 5.065565 20 C 5.095771 4.064032 1.349323 3.786293 4.021758 21 C 2.868060 4.865427 3.264341 2.399387 3.203693 22 C 1.743722 5.002550 4.686017 2.898316 3.849625 23 C 1.714043 5.961993 7.069034 4.493983 5.398895 24 C 2.543265 6.132838 6.680384 4.928475 5.885577 25 C 3.989074 7.155961 7.742105 6.384724 7.345215 26 C 4.700821 8.031170 9.076295 7.346844 8.293330 27 C 6.077126 9.116376 10.127321 8.681964 9.635341 28 C 6.764193 9.414325 10.021173 9.154208 10.116627 29 C 6.302412 8.691482 8.839346 8.413464 9.367194 30 C 4.985999 7.546100 7.619314 7.027900 7.980539 31 C 8.197744 10.676072 11.285571 10.585175 11.547823 32 H 7.361107 6.708644 5.274309 4.631727 3.697840 33 H 7.418468 7.315502 2.690367 4.966923 4.657321 34 H 2.936893 2.588790 4.475323 2.435106 2.754833 35 H 6.191817 2.679667 4.498744 6.012902 6.305319 36 H 3.745143 5.611309 3.076934 3.328997 4.065004 37 H 2.444188 6.548982 8.099268 5.260867 6.108050 38 H 4.422162 8.039924 9.404646 7.197945 8.111699 39 H 6.774817 9.877943 11.140641 9.474511 10.415003 40 H 7.130231 9.173079 8.990633 9.035297 9.972283 41 H 4.923371 7.131030 6.698733 6.582941 7.508868 42 H 5.270652 6.515581 2.260378 3.356441 3.554378 43 H 4.715432 6.956763 3.797976 2.586353 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182197 6.613907 6.142408 0.000000 10 N 15.680045 14.229096 13.668377 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412548 12 C 1.322241 2.198673 1.340958 7.190845 14.595470 13 C 3.609401 2.432176 1.454939 4.901289 12.349209 14 C 4.488281 2.864765 2.437915 3.775625 11.377425 15 C 4.915896 3.692462 3.264302 3.600574 10.978895 16 C 5.555886 4.181580 4.192933 4.008619 11.112856 17 C 6.123507 5.110282 5.112418 4.808373 11.352111 18 C 6.363710 5.765515 5.467840 5.080057 11.220623 19 C 5.578516 5.239556 4.671422 5.041964 11.450349 20 C 4.687411 4.162813 3.462843 4.531856 11.493615 21 C 5.775341 4.322381 3.753822 2.410075 9.955273 22 C 7.085213 5.388965 5.041857 1.300434 8.874885 23 C 9.194635 7.251499 7.177756 2.308169 7.766554 24 C 9.301658 7.561666 7.250196 1.377874 6.863503 25 C 10.628404 8.974019 8.577667 2.459861 5.388405 26 C 11.808485 10.036389 9.746049 3.743068 4.831445 27 C 13.042409 11.338000 10.981139 4.881148 3.508997 28 C 13.212787 11.681961 11.180679 5.072637 2.595990 29 C 12.180103 10.794357 10.188600 4.225120 3.509229 30 C 10.852347 9.419876 8.847121 2.838788 4.832691 31 C 14.573931 13.090498 12.553252 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564656 16.168223 33 H 2.153088 3.226285 2.128824 7.333985 14.511146 34 H 5.897445 4.200933 4.476120 4.096018 11.191137 35 H 7.402225 6.849372 6.548333 5.492666 10.938721 36 H 6.015905 4.868408 4.027415 2.570605 9.722500 37 H 10.054408 8.028796 8.069415 3.351693 7.732163 38 H 11.851313 9.951097 9.796697 4.099392 5.634642 39 H 13.955141 12.179146 11.887643 5.847076 3.488646 40 H 12.498570 11.270192 10.563899 4.858564 3.489129 41 H 10.072761 8.790665 8.116361 2.463716 5.650720 42 H 3.932000 3.305297 2.070177 4.945698 12.132594 43 H 4.146393 2.796499 2.086430 5.127197 12.455654 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058678 3.622927 1.516484 0.000000 15 C 4.630264 4.123133 2.682664 1.560882 0.000000 16 C 5.026571 5.057877 3.890901 2.586398 1.481530 17 C 5.719046 5.739029 4.980640 3.820039 2.454193 18 C 6.263775 5.854406 5.294662 4.365485 2.817868 19 C 5.707058 4.907967 4.480966 3.867359 2.423163 20 C 4.783797 3.852632 3.153200 2.665936 1.471834 21 C 5.472013 4.789830 2.596756 1.469787 1.577284 22 C 6.610820 6.175819 3.881169 2.616053 2.671886 23 C 8.507181 8.406347 6.082098 4.783936 4.869879 24 C 8.797548 8.378411 6.036680 4.829441 4.723303 25 C 10.196601 9.648354 7.316118 6.184784 5.964262 26 C 11.282988 10.873932 8.500918 7.331647 7.179946 27 C 12.574876 12.065484 9.705317 8.582913 8.358592 28 C 12.881702 12.164956 9.877304 8.846298 8.505888 29 C 11.953050 11.092754 8.887763 7.932501 7.518616 30 C 10.587881 9.788080 7.558132 6.561160 6.185761 31 C 14.280699 13.503666 11.239637 10.244331 9.867936 32 H 1.080353 3.137420 4.463947 4.874003 5.392692 33 H 3.152722 1.080371 2.872473 4.071815 4.445230 34 H 5.138994 5.499957 4.171089 2.766606 2.224232 35 H 7.326268 6.901941 6.326202 5.358628 3.800608 36 H 5.939905 4.879430 2.758617 2.181522 2.210482 37 H 9.280011 9.329193 7.023243 5.722632 5.843323 38 H 11.212589 10.991847 8.604099 7.386364 7.348675 39 H 13.428762 13.007776 10.623941 9.478298 9.295976 40 H 12.381858 11.370851 9.270632 8.414842 7.923539 41 H 9.910555 8.973168 6.840442 5.934971 5.484310 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901812 3.166328 1.093321 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734913 4.063570 3.637938 2.650373 22 C 3.088581 4.138888 4.660651 4.591149 3.875186 23 C 4.716151 5.576516 6.321741 6.624447 6.135231 24 C 4.820884 5.567790 6.005785 6.185752 5.770232 25 C 6.076428 6.648228 6.898244 7.102501 6.836221 26 C 7.140212 7.693648 8.057560 8.377728 8.136452 27 C 8.348527 8.798953 9.029643 9.349475 9.199798 28 C 8.633542 8.990541 8.995616 9.219249 9.149844 29 C 7.788498 8.125224 7.983497 8.086758 8.024929 30 C 6.478353 6.915386 6.869617 6.946798 6.785788 31 C 9.999564 10.284706 10.206468 10.434274 10.433371 32 H 5.545083 6.156675 6.827325 6.427623 5.617484 33 H 5.554082 6.156207 6.029380 4.912734 3.902626 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390900 4.382178 3.706152 2.727276 37 H 5.538456 6.342157 7.176939 7.585797 7.140505 38 H 7.184681 7.807660 8.355375 8.744848 8.444618 39 H 9.206372 9.654403 9.957190 10.338474 10.192679 40 H 8.290685 8.543347 8.221568 8.237924 8.248064 41 H 5.939019 6.356945 6.161966 6.097083 5.930189 42 H 4.315947 5.255398 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306154 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831520 7.726771 6.621509 5.705478 4.230375 32 H 6.297429 7.325430 9.051929 9.463199 10.891769 33 H 5.004940 6.456864 8.791491 8.601547 9.775739 34 H 2.958483 3.054356 4.257489 4.664583 6.008196 35 H 4.881900 5.286503 6.702443 6.299606 7.006779 36 H 1.085501 2.132696 4.487601 3.914774 4.949083 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733062 4.043133 2.677196 2.147317 42 H 2.751395 4.143581 6.477007 6.201732 7.348499 43 H 3.087605 4.117348 6.093127 6.141648 7.420850 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721599 2.455543 1.437959 2.455467 3.722570 32 H 11.915177 13.234553 13.615067 12.741053 11.366031 33 H 11.059405 12.181462 12.161579 11.015808 9.766561 34 H 6.925917 8.205653 8.662991 7.960930 6.634005 35 H 8.109483 8.965454 8.855051 7.866510 6.880050 36 H 6.272927 7.337071 7.316460 6.227056 4.935386 37 H 2.908881 4.244457 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615426 9.730289 9.748826 8.657907 7.388592 43 H 8.523310 9.739212 9.983615 9.070091 7.753117 31 32 33 34 35 31 C 0.000000 32 H 15.027495 0.000000 33 H 13.451875 4.168915 0.000000 34 H 10.059102 5.528206 6.130941 0.000000 35 H 9.979604 7.856904 7.020250 4.186049 0.000000 36 H 8.635641 6.863088 4.858797 3.969500 5.130495 37 H 6.626123 9.746421 9.768502 4.951930 7.499823 38 H 4.586281 11.770463 11.275063 6.809480 8.467504 39 H 2.674206 14.048232 13.162641 8.982833 9.873164 40 H 2.674191 13.215151 11.196181 8.583245 8.042692 41 H 4.599868 10.737717 8.880592 6.245289 6.215816 42 H 11.057452 5.194265 2.568160 4.799963 6.248135 43 H 11.346093 4.809639 3.514665 4.755908 7.299895 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626195 2.241148 0.000000 39 H 8.338174 4.694480 2.459336 0.000000 40 H 6.546300 6.338285 4.959182 4.301983 0.000000 41 H 4.127239 4.792606 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849655 10.700978 8.920936 43 H 3.241993 6.968885 8.559665 10.612462 9.504689 41 42 43 41 H 0.000000 42 H 6.565847 0.000000 43 H 7.118294 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277746 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3962780855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3135 484. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000054 -0.000000157 -0.000001079 2 9 0.000000172 0.000001461 -0.000000061 3 9 0.000000204 0.000001271 0.000000993 4 8 0.000000083 0.000000826 -0.000000806 5 1 0.000000108 0.000001279 -0.000000894 6 7 0.000000393 0.000002530 0.000000170 7 7 0.000000186 0.000001907 -0.000000537 8 7 0.000000250 0.000001597 -0.000000031 9 7 -0.000000148 -0.000000700 -0.000000021 10 7 -0.000000527 -0.000003688 0.000000629 11 6 0.000000327 0.000002493 -0.000000431 12 6 0.000000356 0.000002005 0.000000333 13 6 0.000000161 0.000000971 0.000000021 14 6 0.000000068 0.000000823 -0.000000193 15 6 0.000000121 0.000000872 0.000000151 16 6 0.000000200 0.000001051 -0.000000112 17 6 0.000000206 0.000001202 0.000000238 18 6 0.000000190 0.000001276 0.000000845 19 6 0.000000354 0.000001232 0.000001124 20 6 0.000000257 0.000001076 0.000000816 21 6 0.000000048 0.000000242 0.000000062 22 6 -0.000000036 -0.000000215 -0.000000304 23 6 -0.000000175 -0.000000815 -0.000000968 24 6 -0.000000187 -0.000001017 -0.000000381 25 6 -0.000000245 -0.000001631 -0.000000200 26 6 -0.000000314 -0.000002019 -0.000000630 27 6 -0.000000431 -0.000002651 -0.000000402 28 6 -0.000000380 -0.000002696 0.000000206 29 6 -0.000000257 -0.000002263 0.000000554 30 6 -0.000000230 -0.000001804 0.000000400 31 6 -0.000000459 -0.000003222 0.000000564 32 1 0.000000356 0.000002824 -0.000000705 33 1 0.000000340 0.000001840 0.000000797 34 1 0.000000112 0.000001039 -0.000000593 35 1 0.000000221 0.000001127 0.000001111 36 1 0.000000032 0.000000041 0.000000444 37 1 -0.000000250 -0.000001034 -0.000001369 38 1 -0.000000356 -0.000001924 -0.000001055 39 1 -0.000000483 -0.000002876 -0.000000660 40 1 -0.000000287 -0.000002397 0.000001111 41 1 -0.000000172 -0.000001462 0.000000727 42 1 0.000000153 0.000000821 0.000000451 43 1 0.000000092 0.000000767 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000035 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= 5.00D-12 DEPred=-4.07D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.71617734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97295 0.02705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 -0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 -0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 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1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 -0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.06665 D55 -2.48407 0.00000 0.00000 0.00001 0.00001 -2.48406 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22964 0.00000 0.00000 0.00002 0.00002 1.22966 D58 -2.04924 0.00000 0.00000 0.00001 0.00001 -2.04923 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 -0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 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0.01191 D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 0.00000 0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.323734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646378 5.301144 7.296644 2 9 0 -1.111857 7.921425 3.842756 3 9 0 3.888665 9.620255 3.883420 4 8 0 3.115084 5.624577 4.903695 5 1 0 3.257113 5.387646 3.965581 6 7 0 5.256343 7.457104 0.950213 7 7 0 4.349479 6.053195 2.457951 8 7 0 4.951248 7.088498 3.082088 9 7 0 2.054195 7.542685 8.479312 10 7 0 -0.390796 9.413285 15.446664 11 6 0 4.555693 6.320188 1.180920 12 6 0 5.483446 7.914710 2.169779 13 6 0 4.939478 7.173637 4.534487 14 6 0 3.539710 6.927056 5.063232 15 6 0 2.419478 8.005464 4.927347 16 6 0 1.063563 7.509377 4.595197 17 6 0 0.117146 8.360202 4.155015 18 6 0 0.345680 9.791524 4.256728 19 6 0 1.633324 10.180030 4.202822 20 6 0 2.658840 9.344516 4.365260 21 6 0 3.075398 7.577879 6.296568 22 6 0 2.296049 6.917887 7.364744 23 6 0 1.008675 5.522729 8.872137 24 6 0 1.323618 6.765059 9.351145 25 6 0 0.953265 7.318336 10.667585 26 6 0 0.296727 6.535733 11.626996 27 6 0 -0.052183 7.069663 12.857101 28 6 0 0.257826 8.404619 13.144264 29 6 0 0.916759 9.196115 12.197383 30 6 0 1.259999 8.651462 10.969008 31 6 0 -0.101492 8.963293 14.419607 32 1 0 4.187655 5.672930 0.398126 33 1 0 6.011206 8.818546 2.437641 34 1 0 0.834437 6.458575 4.722441 35 1 0 -0.485717 10.427500 4.555610 36 1 0 3.702639 8.371867 6.689584 37 1 0 0.444504 4.734101 9.347989 38 1 0 0.058151 5.498462 11.419035 39 1 0 -0.559775 6.460562 13.596388 40 1 0 1.154572 10.228806 12.426600 41 1 0 1.769795 9.255024 10.227714 42 1 0 5.325970 8.148607 4.820302 43 1 0 5.584717 6.391727 4.943920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138393 0.000000 3 F 5.944129 5.281373 0.000000 4 O 2.826289 4.926270 4.195811 0.000000 5 H 3.701072 5.052032 4.280255 0.977940 0.000000 6 N 7.612962 7.009734 3.892746 4.855220 4.167975 7 N 5.593325 5.935837 3.868879 2.772924 1.977161 8 N 5.646173 6.167141 2.860246 2.972005 2.558036 9 N 2.567007 5.627165 5.366918 4.194003 5.144412 10 N 9.353214 11.721615 12.331474 11.738812 12.701507 11 C 6.848696 6.463007 4.317276 4.051947 3.210962 12 C 6.916542 6.804185 2.896339 4.281138 3.816741 13 C 4.688309 6.136476 2.741175 2.421634 2.518683 14 C 3.349093 4.910744 2.960920 1.379207 1.911670 15 C 3.677580 3.695095 2.419885 2.480534 2.911975 16 C 3.537482 2.338462 3.597727 2.802924 3.116059 17 C 4.643945 1.341820 3.985705 4.126960 4.327975 18 C 5.576416 2.406877 3.566712 5.044960 5.287282 19 C 5.777147 3.573088 2.345619 4.841383 5.065562 20 C 5.095778 4.064032 1.349322 3.786294 4.021753 21 C 2.868060 4.865421 3.264351 2.399387 3.203692 22 C 1.743722 5.002531 4.686026 2.898315 3.849622 23 C 1.714043 5.961969 7.069042 4.493981 5.398890 24 C 2.543265 6.132787 6.680392 4.928475 5.885573 25 C 3.989074 7.155888 7.742112 6.384725 7.345212 26 C 4.700821 8.031105 9.076302 7.346844 8.293327 27 C 6.077125 9.116294 10.127327 8.681965 9.635339 28 C 6.764193 9.414222 10.021178 9.154209 10.116624 29 C 6.302412 8.691370 8.839350 8.413466 9.367191 30 C 4.985999 7.546001 7.619318 7.027902 7.980536 31 C 8.197744 10.675959 11.285575 10.585177 11.547820 32 H 7.361104 6.708654 5.274281 4.631727 3.697841 33 H 7.418474 7.315546 2.690390 4.966929 4.657328 34 H 2.936905 2.588791 4.475320 2.435109 2.754830 35 H 6.191820 2.679669 4.498744 6.012903 6.305319 36 H 3.745140 5.611302 3.076952 3.328997 4.065004 37 H 2.444189 6.548961 8.099275 5.260865 6.108045 38 H 4.422162 8.039880 9.404654 7.197945 8.111697 39 H 6.774817 9.877867 11.140648 9.474512 10.415001 40 H 7.130231 9.172955 8.990636 9.035300 9.972280 41 H 4.923371 7.130925 6.698737 6.582943 7.508865 42 H 5.270646 6.515584 2.260386 3.356441 3.554380 43 H 4.715420 6.956770 3.797980 2.586353 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613902 6.142412 0.000000 10 N 15.680048 14.229093 13.668387 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811435 15.412542 12 C 1.322241 2.198673 1.340958 7.190854 14.595483 13 C 3.609401 2.432178 1.454939 4.901296 12.349229 14 C 4.488285 2.864759 2.437915 3.775627 11.377428 15 C 4.915902 3.692448 3.264301 3.600563 10.978872 16 C 5.555902 4.181571 4.192939 4.008592 11.112801 17 C 6.123535 5.110278 5.112430 4.808330 11.352019 18 C 6.363739 5.765511 5.467850 5.080011 11.220522 19 C 5.578536 5.239545 4.671427 5.041933 11.450281 20 C 4.687419 4.162797 3.462843 4.531845 11.493586 21 C 5.775346 4.322375 3.753823 2.410076 9.955274 22 C 7.085217 5.388959 5.041857 1.300434 8.874885 23 C 9.194638 7.251493 7.177755 2.308169 7.766553 24 C 9.301662 7.561660 7.250199 1.377874 6.863503 25 C 10.628408 8.974015 8.577672 2.459861 5.388405 26 C 11.808489 10.036385 9.746053 3.743068 4.831445 27 C 13.042413 11.337996 10.981145 4.881148 3.508997 28 C 13.212791 11.681957 11.180687 5.072638 2.595990 29 C 12.180106 10.794353 10.188609 4.225121 3.509229 30 C 10.852351 9.419871 8.847128 2.838789 4.832691 31 C 14.573935 13.090494 12.553261 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564648 16.168208 33 H 2.153088 3.226285 2.128824 7.334000 14.511170 34 H 5.897458 4.200925 4.476125 4.095996 11.191088 35 H 7.402256 6.849368 6.548342 5.492609 10.938588 36 H 6.015909 4.868404 4.027416 2.570611 9.722511 37 H 10.054411 8.028790 8.069414 3.351693 7.732162 38 H 11.851317 9.951093 9.796698 4.099391 5.634642 39 H 13.955145 12.179142 11.887648 5.847076 3.488646 40 H 12.498573 11.270187 10.563909 4.858565 3.489129 41 H 10.072764 8.790660 8.116369 2.463717 5.650720 42 H 3.931999 3.305297 2.070177 4.945706 12.132617 43 H 4.146391 2.796509 2.086430 5.127210 12.455689 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622932 1.516484 0.000000 15 C 4.630257 4.123145 2.682662 1.560881 0.000000 16 C 5.026573 5.057897 3.890903 2.586399 1.481530 17 C 5.719055 5.739059 4.980644 3.820040 2.454194 18 C 6.263784 5.854437 5.294664 4.365484 2.817868 19 C 5.707058 4.907992 4.480966 3.867357 2.423161 20 C 4.783788 3.852647 3.153199 2.665935 1.471835 21 C 5.472012 4.789837 2.596755 1.469787 1.577284 22 C 6.610817 6.175825 3.881170 2.616053 2.671884 23 C 8.507179 8.406352 6.082098 4.783935 4.869877 24 C 8.797545 8.378418 6.036686 4.829442 4.723294 25 C 10.196597 9.648363 7.316128 6.184785 5.964248 26 C 11.282985 10.873941 8.500926 7.331649 7.179936 27 C 12.574873 12.065494 9.705328 8.582915 8.358578 28 C 12.881697 12.164968 9.877320 8.846301 8.505868 29 C 11.953044 11.092767 8.887782 7.932504 7.518593 30 C 10.587875 9.788092 7.558148 6.561163 6.185740 31 C 14.280693 13.503679 11.239656 10.244334 9.867914 32 H 1.080353 3.137420 4.463948 4.874000 5.392681 33 H 3.152722 1.080370 2.872471 4.071825 4.445251 34 H 5.138995 5.499973 4.171091 2.766607 2.224232 35 H 7.326279 6.901972 6.326201 5.358624 3.800606 36 H 5.939904 4.879437 2.758617 2.181523 2.210483 37 H 9.280009 9.329197 7.023242 5.722630 5.843322 38 H 11.212587 10.991853 8.604102 7.386364 7.348669 39 H 13.428759 13.007785 10.623950 9.478299 9.295964 40 H 12.381851 11.370865 9.270654 8.414846 7.923512 41 H 9.910549 8.973181 6.840461 5.934974 5.484285 42 H 4.145062 2.665479 1.087030 2.177596 2.911983 43 H 3.901817 3.166322 1.093321 2.117278 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635685 3.734907 4.063562 3.637931 2.650374 22 C 3.088571 4.138871 4.660632 4.591136 3.875184 23 C 4.716142 5.576497 6.321722 6.624434 6.135229 24 C 4.820859 5.567749 6.005742 6.185724 5.770223 25 C 6.076393 6.648168 6.898181 7.102459 6.836204 26 C 7.140183 7.693597 8.057507 8.377693 8.136439 27 C 8.348490 8.798890 9.029575 9.349431 9.199780 28 C 8.633494 8.990460 8.995528 9.219190 9.149819 29 C 7.788444 8.125135 7.983398 8.086690 8.024900 30 C 6.478303 6.915305 6.869528 6.946738 6.785762 31 C 9.999513 10.284618 10.206372 10.434210 10.433344 32 H 5.545078 6.156678 6.827327 6.427617 5.617470 33 H 5.554112 6.156249 6.029425 4.912775 3.902656 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390892 4.382167 3.706144 2.727278 37 H 5.538449 6.342141 7.176923 7.585788 7.140504 38 H 7.184664 7.807626 8.355339 8.744826 8.444611 39 H 9.206339 9.654345 9.957128 10.338434 10.192664 40 H 8.290624 8.543246 8.221456 8.237846 8.248030 41 H 5.938964 6.356857 6.161867 6.097014 5.930159 42 H 4.315948 5.255400 5.274475 4.259530 2.958183 43 H 4.670287 5.864434 6.283181 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488300 5.517895 4.955752 3.765188 2.422328 30 C 5.126398 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297425 7.325425 9.051924 9.463192 10.891759 33 H 5.004952 6.456876 8.791500 8.601560 9.775755 34 H 2.958483 3.054348 4.257480 4.664561 6.008164 35 H 4.881887 5.286478 6.702417 6.299550 7.006697 36 H 1.085501 2.132697 4.487602 3.914778 4.949089 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155286 5.899378 4.635143 3.406685 41 H 4.468929 3.733063 4.043132 2.677196 2.147317 42 H 2.751394 4.143583 6.477008 6.201739 7.348512 43 H 3.087603 4.117349 6.093127 6.141658 7.420868 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721599 2.455544 1.437959 2.455467 3.722570 32 H 11.915169 13.234543 13.615055 12.741038 11.366018 33 H 11.059419 12.181479 12.161600 11.015831 9.766582 34 H 6.925890 8.205620 8.662948 7.960883 6.633962 35 H 8.109412 8.965365 8.854936 7.866381 6.879936 36 H 6.272931 7.337077 7.316469 6.227068 4.935397 37 H 2.908881 4.244457 5.283868 5.315227 4.317227 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615436 9.730303 9.748845 8.657930 7.388611 43 H 8.523325 9.739233 9.983643 9.070124 7.753146 31 32 33 34 35 31 C 0.000000 32 H 15.027481 0.000000 33 H 13.451898 4.168915 0.000000 34 H 10.059056 5.528201 6.130964 0.000000 35 H 9.979478 7.856908 7.020295 4.186049 0.000000 36 H 8.635651 6.863085 4.858809 3.969499 5.130478 37 H 6.626122 9.746416 9.768510 4.951924 7.499800 38 H 4.586281 11.770458 11.275073 6.809464 8.467456 39 H 2.674206 14.048223 13.162657 8.982804 9.873082 40 H 2.674191 13.215135 11.196207 8.583193 8.042545 41 H 4.599868 10.737702 8.880616 6.245242 6.215690 42 H 11.057474 5.194263 2.568159 4.799964 6.248130 43 H 11.346125 4.809646 3.514653 4.755910 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626195 2.241149 0.000000 39 H 8.338178 4.694480 2.459336 0.000000 40 H 6.546314 6.338283 4.959182 4.301983 0.000000 41 H 4.127254 4.792605 4.296595 4.958214 2.482307 42 H 2.485812 7.482481 8.849659 10.700990 8.920962 43 H 3.241992 6.968883 8.559671 10.612479 9.504728 41 42 43 41 H 0.000000 42 H 6.565870 0.000000 43 H 7.118327 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277762 0.0637781 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3975098756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000024 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1768 1306. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000109 -0.000000107 -0.000001066 2 9 -0.000000036 0.000001376 -0.000000152 3 9 0.000000178 0.000001332 0.000001107 4 8 0.000000061 0.000001001 -0.000000831 5 1 0.000000170 0.000001227 -0.000000931 6 7 0.000000381 0.000002595 0.000000130 7 7 0.000000301 0.000001787 -0.000000554 8 7 0.000000287 0.000001713 -0.000000061 9 7 -0.000000051 -0.000000835 -0.000000129 10 7 -0.000000440 -0.000003706 0.000000679 11 6 0.000000349 0.000002411 -0.000000334 12 6 0.000000250 0.000001979 0.000000372 13 6 0.000000060 0.000000984 -0.000000012 14 6 0.000000197 0.000000634 -0.000000227 15 6 -0.000000179 0.000000931 0.000000260 16 6 0.000000221 0.000001084 -0.000000036 17 6 0.000000610 0.000001133 0.000000308 18 6 0.000000074 0.000001138 0.000000814 19 6 0.000000410 0.000001488 0.000001010 20 6 0.000000378 0.000000897 0.000000819 21 6 -0.000000084 0.000000258 0.000000062 22 6 -0.000000022 -0.000000153 -0.000000245 23 6 -0.000000225 -0.000000785 -0.000001021 24 6 -0.000000160 -0.000000954 -0.000000323 25 6 -0.000000256 -0.000001590 -0.000000212 26 6 -0.000000329 -0.000001975 -0.000000657 27 6 -0.000000368 -0.000002283 -0.000000262 28 6 -0.000000377 -0.000002692 0.000000294 29 6 -0.000000385 -0.000002415 0.000000838 30 6 -0.000000267 -0.000001873 0.000000400 31 6 -0.000000439 -0.000003356 0.000000212 32 1 0.000000411 0.000002813 -0.000000730 33 1 0.000000281 0.000001878 0.000000786 34 1 0.000000107 0.000001118 -0.000000606 35 1 0.000000203 0.000001193 0.000001066 36 1 0.000000037 0.000000045 0.000000443 37 1 -0.000000271 -0.000001079 -0.000001348 38 1 -0.000000389 -0.000001969 -0.000001088 39 1 -0.000000475 -0.000002878 -0.000000708 40 1 -0.000000243 -0.000002451 0.000001096 41 1 -0.000000128 -0.000001449 0.000000687 42 1 0.000000130 0.000000815 0.000000457 43 1 0.000000140 0.000000723 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000089 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= -1.00D-11 DEPred=-1.32D-11 R= 7.56D-01 Trust test= 7.56D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.81962852D-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: 0.01161 0.98839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00001 -0.00000 3.06665 D55 -2.48406 -0.00000 -0.00001 0.00001 -0.00000 -2.48406 D56 0.52024 -0.00000 -0.00001 0.00001 -0.00000 0.52024 D57 1.22966 -0.00000 -0.00002 0.00002 -0.00000 1.22965 D58 -2.04923 -0.00000 -0.00001 0.00001 -0.00000 -2.04923 D59 -0.20643 -0.00000 -0.00001 0.00001 -0.00000 -0.20643 D60 -2.55847 -0.00000 -0.00001 0.00001 0.00000 -2.55847 D61 2.32195 -0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03009 -0.00000 0.00000 -0.00000 0.00000 -0.03009 D63 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D64 -0.20998 -0.00000 -0.00000 0.00000 -0.00000 -0.20998 D65 -0.02280 0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83369 0.00000 -0.00000 0.00000 -0.00000 -2.83369 D68 0.50814 0.00000 -0.00000 0.00000 -0.00000 0.50814 D69 0.50614 -0.00000 -0.00000 0.00000 -0.00000 0.50614 D70 -2.43522 -0.00000 -0.00000 0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 0.00000 -0.00000 0.00000 -0.27040 D72 2.65592 0.00000 0.00000 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0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 -0.00000 0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 0.00000 0.00000 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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=-9.358785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646387 5.301141 7.296647 2 9 0 -1.111859 7.921416 3.842759 3 9 0 3.888660 9.620257 3.883420 4 8 0 3.115088 5.624577 4.903696 5 1 0 3.257117 5.387646 3.965581 6 7 0 5.256339 7.457107 0.950211 7 7 0 4.349480 6.053197 2.457951 8 7 0 4.951247 7.088502 3.082087 9 7 0 2.054196 7.542685 8.479312 10 7 0 -0.390799 9.413289 15.446662 11 6 0 4.555692 6.320190 1.180920 12 6 0 5.483443 7.914714 2.169777 13 6 0 4.939479 7.173640 4.534485 14 6 0 3.539712 6.927057 5.063232 15 6 0 2.419477 8.005463 4.927348 16 6 0 1.063563 7.509373 4.595199 17 6 0 0.117144 8.360196 4.155017 18 6 0 0.345675 9.791518 4.256729 19 6 0 1.633318 10.180027 4.202822 20 6 0 2.658836 9.344515 4.365260 21 6 0 3.075399 7.577879 6.296568 22 6 0 2.296053 6.917886 7.364745 23 6 0 1.008682 5.522727 8.872139 24 6 0 1.323621 6.765058 9.351146 25 6 0 0.953265 7.318336 10.667585 26 6 0 0.296710 6.535740 11.626989 27 6 0 -0.052201 7.069670 12.857093 28 6 0 0.257825 8.404620 13.144263 29 6 0 0.916775 9.196111 12.197389 30 6 0 1.260016 8.651457 10.969014 31 6 0 -0.101494 8.963296 14.419605 32 1 0 4.187655 5.672932 0.398126 33 1 0 6.011201 8.818552 2.437638 34 1 0 0.834439 6.458570 4.722445 35 1 0 -0.485723 10.427493 4.555610 36 1 0 3.702640 8.371869 6.689583 37 1 0 0.444515 4.734096 9.347993 38 1 0 0.058118 5.498473 11.419022 39 1 0 -0.559807 6.460574 13.596375 40 1 0 1.154601 10.228798 12.426611 41 1 0 1.769825 9.255015 10.227726 42 1 0 5.325969 8.148611 4.820300 43 1 0 5.584719 6.391732 4.943918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944129 5.281373 0.000000 4 O 2.826289 4.926270 4.195812 0.000000 5 H 3.701072 5.052032 4.280256 0.977940 0.000000 6 N 7.612962 7.009733 3.892746 4.855220 4.167975 7 N 5.593325 5.935837 3.868880 2.772924 1.977161 8 N 5.646173 6.167140 2.860246 2.972005 2.558036 9 N 2.567007 5.627162 5.366916 4.194003 5.144412 10 N 9.353215 11.721611 12.331471 11.738812 12.701508 11 C 6.848696 6.463006 4.317277 4.051947 3.210962 12 C 6.916542 6.804184 2.896339 4.281138 3.816741 13 C 4.688309 6.136476 2.741175 2.421634 2.518683 14 C 3.349093 4.910744 2.960920 1.379207 1.911670 15 C 3.677581 3.695095 2.419885 2.480535 2.911975 16 C 3.537483 2.338462 3.597727 2.802924 3.116059 17 C 4.643946 1.341820 3.985706 4.126960 4.327975 18 C 5.576418 2.406877 3.566712 5.044960 5.287282 19 C 5.777149 3.573089 2.345619 4.841383 5.065562 20 C 5.095778 4.064032 1.349322 3.786294 4.021753 21 C 2.868060 4.865421 3.264351 2.399387 3.203692 22 C 1.743722 5.002531 4.686025 2.898315 3.849622 23 C 1.714043 5.961968 7.069041 4.493981 5.398890 24 C 2.543265 6.132785 6.680390 4.928475 5.885574 25 C 3.989074 7.155884 7.742110 6.384725 7.345212 26 C 4.700822 8.031089 9.076299 7.346846 8.293328 27 C 6.077126 9.116279 10.127324 8.681967 9.635339 28 C 6.764193 9.414218 10.021175 9.154209 10.116624 29 C 6.302412 8.691377 8.839348 8.413465 9.367191 30 C 4.985999 7.546009 7.619317 7.027901 7.980536 31 C 8.197744 10.675955 11.285572 10.585178 11.547820 32 H 7.361104 6.708653 5.274282 4.631727 3.697841 33 H 7.418473 7.315545 2.690389 4.966929 4.657328 34 H 2.936906 2.588791 4.475320 2.435109 2.754830 35 H 6.191822 2.679668 4.498744 6.012903 6.305319 36 H 3.745140 5.611302 3.076951 3.328998 4.065004 37 H 2.444188 6.548962 8.099275 5.260864 6.108045 38 H 4.422162 8.039854 9.404651 7.197948 8.111699 39 H 6.774818 9.877845 11.140644 9.474514 10.415002 40 H 7.130231 9.172969 8.990635 9.035298 9.972279 41 H 4.923371 7.130945 6.698737 6.582941 7.508864 42 H 5.270646 6.515584 2.260386 3.356441 3.554380 43 H 4.715419 6.956769 3.797979 2.586353 2.717179 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613902 6.142412 0.000000 10 N 15.680047 14.229093 13.668387 7.617159 0.000000 11 C 1.355253 1.320839 2.088349 7.811434 15.412541 12 C 1.322241 2.198673 1.340958 7.190854 14.595482 13 C 3.609401 2.432177 1.454939 4.901297 12.349230 14 C 4.488285 2.864760 2.437915 3.775627 11.377428 15 C 4.915902 3.692448 3.264301 3.600562 10.978870 16 C 5.555901 4.181571 4.192938 4.008590 11.112799 17 C 6.123534 5.110278 5.112429 4.808328 11.352015 18 C 6.363737 5.765510 5.467849 5.080010 11.220519 19 C 5.578534 5.239545 4.671426 5.041932 11.450278 20 C 4.687418 4.162798 3.462843 4.531843 11.493583 21 C 5.775346 4.322375 3.753823 2.410076 9.955273 22 C 7.085217 5.388959 5.041857 1.300434 8.874885 23 C 9.194637 7.251493 7.177755 2.308169 7.766554 24 C 9.301661 7.561661 7.250199 1.377874 6.863503 25 C 10.628407 8.974015 8.577672 2.459861 5.388406 26 C 11.808489 10.036386 9.746056 3.743068 4.831445 27 C 13.042413 11.337997 10.981147 4.881149 3.508998 28 C 13.212790 11.681957 11.180687 5.072637 2.595990 29 C 12.180105 10.794352 10.188607 4.225120 3.509229 30 C 10.852349 9.419870 8.847126 2.838788 4.832691 31 C 14.573934 13.090494 12.553261 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564648 16.168207 33 H 2.153087 3.226285 2.128824 7.334000 14.511168 34 H 5.897458 4.200925 4.476125 4.095993 11.191086 35 H 7.402254 6.849367 6.548342 5.492608 10.938584 36 H 6.015909 4.868404 4.027416 2.570611 9.722511 37 H 10.054410 8.028789 8.069413 3.351693 7.732164 38 H 11.851318 9.951096 9.796703 4.099393 5.634642 39 H 13.955145 12.179144 11.887652 5.847077 3.488646 40 H 12.498571 11.270186 10.563906 4.858564 3.489129 41 H 10.072762 8.790658 8.116365 2.463715 5.650720 42 H 3.931999 3.305297 2.070177 4.945707 12.132617 43 H 4.146391 2.796508 2.086430 5.127212 12.455691 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622932 1.516484 0.000000 15 C 4.630257 4.123144 2.682662 1.560881 0.000000 16 C 5.026572 5.057896 3.890903 2.586399 1.481530 17 C 5.719055 5.739058 4.980644 3.820040 2.454194 18 C 6.263782 5.854436 5.294664 4.365485 2.817868 19 C 5.707057 4.907991 4.480966 3.867357 2.423162 20 C 4.783788 3.852646 3.153200 2.665935 1.471835 21 C 5.472011 4.789837 2.596755 1.469787 1.577284 22 C 6.610817 6.175825 3.881170 2.616053 2.671884 23 C 8.507179 8.406352 6.082098 4.783935 4.869877 24 C 8.797545 8.378418 6.036687 4.829442 4.723293 25 C 10.196597 9.648363 7.316129 6.184785 5.964247 26 C 11.282985 10.873942 8.500931 7.331650 7.179931 27 C 12.574872 12.065495 9.705332 8.582916 8.358574 28 C 12.881696 12.164968 9.877321 8.846301 8.505867 29 C 11.953043 11.092765 8.887779 7.932502 7.518594 30 C 10.587875 9.788090 7.558145 6.561161 6.185742 31 C 14.280693 13.503679 11.239656 10.244334 9.867912 32 H 1.080353 3.137420 4.463948 4.874000 5.392680 33 H 3.152722 1.080370 2.872471 4.071824 4.445250 34 H 5.138995 5.499973 4.171091 2.766607 2.224232 35 H 7.326277 6.901971 6.326201 5.358624 3.800606 36 H 5.939904 4.879436 2.758617 2.181523 2.210483 37 H 9.280008 9.329196 7.023242 5.722630 5.843322 38 H 11.212588 10.991856 8.604110 7.386367 7.348663 39 H 13.428759 13.007787 10.623956 9.478301 9.295959 40 H 12.381850 11.370862 9.270649 8.414844 7.923515 41 H 9.910548 8.973177 6.840454 5.934971 5.484290 42 H 4.145062 2.665479 1.087030 2.177596 2.911983 43 H 3.901817 3.166322 1.093321 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332724 0.000000 21 C 2.635685 3.734907 4.063562 3.637931 2.650374 22 C 3.088571 4.138871 4.660633 4.591136 3.875184 23 C 4.716141 5.576497 6.321722 6.624435 6.135229 24 C 4.820857 5.567747 6.005741 6.185723 5.770222 25 C 6.076391 6.648166 6.898178 7.102457 6.836203 26 C 7.140174 7.693585 8.057494 8.377684 8.136434 27 C 8.348482 8.798878 9.029563 9.349422 9.199775 28 C 8.633491 8.990457 8.995525 9.219187 9.149817 29 C 7.788448 8.125140 7.983404 8.086694 8.024901 30 C 6.478308 6.915313 6.869536 6.946743 6.785764 31 C 9.999510 10.284615 10.206369 10.434206 10.433341 32 H 5.545078 6.156677 6.827326 6.427617 5.617470 33 H 5.554110 6.156247 6.029423 4.912774 3.902655 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390892 4.382168 3.706144 2.727278 37 H 5.538450 6.342142 7.176925 7.585789 7.140505 38 H 7.184650 7.807606 8.355320 8.744812 8.444604 39 H 9.206328 9.654329 9.957111 10.338421 10.192657 40 H 8.290632 8.543258 8.221468 8.237855 8.248033 41 H 5.938975 6.356874 6.161886 6.097028 5.930165 42 H 4.315948 5.255400 5.274475 4.259531 2.958183 43 H 4.670287 5.864434 6.283181 5.523945 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488298 5.517895 4.955752 3.765188 2.422328 30 C 5.126396 4.131513 3.774786 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297425 7.325425 9.051924 9.463192 10.891759 33 H 5.004952 6.456875 8.791499 8.601560 9.775755 34 H 2.958482 3.054347 4.257479 4.664559 6.008162 35 H 4.881887 5.286478 6.702417 6.299549 7.006695 36 H 1.085501 2.132697 4.487601 3.914778 4.949089 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298210 4.843578 2.718598 2.735296 2.162833 39 H 8.231055 6.870101 5.065384 4.654243 3.406311 40 H 6.949407 6.155285 5.899379 4.635143 3.406685 41 H 4.468927 3.733061 4.043133 2.677195 2.147317 42 H 2.751394 4.143583 6.477008 6.201740 7.348512 43 H 3.087603 4.117350 6.093127 6.141660 7.420870 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915169 13.234542 13.615054 12.741038 11.366018 33 H 11.059421 12.181481 12.161599 11.015828 9.766579 34 H 6.925882 8.205613 8.662946 7.960886 6.633966 35 H 8.109398 8.965351 8.854933 7.866389 6.879946 36 H 6.272934 7.337079 7.316469 6.227065 4.935394 37 H 2.908881 4.244457 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615440 9.730307 9.748846 8.657926 7.388608 43 H 8.523333 9.739240 9.983645 9.070120 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027481 0.000000 33 H 13.451897 4.168915 0.000000 34 H 10.059053 5.528201 6.130963 0.000000 35 H 9.979474 7.856907 7.020293 4.186049 0.000000 36 H 8.635651 6.863085 4.858808 3.969498 5.130479 37 H 6.626123 9.746416 9.768509 4.951924 7.499802 38 H 4.586281 11.770457 11.275078 6.809450 8.467433 39 H 2.674206 14.048222 13.162660 8.982793 9.873062 40 H 2.674191 13.215135 11.196202 8.583199 8.042562 41 H 4.599868 10.737702 8.880610 6.245252 6.215714 42 H 11.057474 5.194263 2.568159 4.799964 6.248130 43 H 11.346127 4.809646 3.514653 4.755910 7.299892 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626200 2.241146 0.000000 39 H 8.338181 4.694479 2.459336 0.000000 40 H 6.546310 6.338285 4.959182 4.301983 0.000000 41 H 4.127248 4.792607 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849668 10.700996 8.920956 43 H 3.241992 6.968883 8.559684 10.612490 9.504720 41 42 43 41 H 0.000000 42 H 6.565862 0.000000 43 H 7.118316 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277762 0.0637781 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3975661443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1758 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2159 403. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000163 -0.000000996 2 9 0.000000200 0.000001426 -0.000000065 3 9 0.000000219 0.000001286 0.000001078 4 8 0.000000039 0.000001007 -0.000000850 5 1 0.000000148 0.000001242 -0.000000921 6 7 0.000000388 0.000002562 0.000000078 7 7 0.000000274 0.000001921 -0.000000518 8 7 0.000000273 0.000001616 -0.000000114 9 7 -0.000000097 -0.000000737 -0.000000020 10 7 -0.000000483 -0.000003713 0.000000620 11 6 0.000000315 0.000002409 -0.000000329 12 6 0.000000282 0.000001953 0.000000460 13 6 0.000000027 0.000000980 -0.000000022 14 6 0.000000257 0.000000607 -0.000000253 15 6 0.000000154 0.000000942 0.000000363 16 6 0.000000102 0.000001054 -0.000000116 17 6 0.000000234 0.000001358 0.000000158 18 6 0.000000264 0.000001166 0.000000874 19 6 0.000000279 0.000001161 0.000001105 20 6 0.000000214 0.000001188 0.000000701 21 6 -0.000000040 0.000000278 -0.000000003 22 6 -0.000000031 -0.000000205 -0.000000280 23 6 -0.000000204 -0.000000749 -0.000000991 24 6 -0.000000196 -0.000001094 -0.000000402 25 6 -0.000000253 -0.000001588 -0.000000186 26 6 -0.000000304 -0.000001988 -0.000000630 27 6 -0.000000373 -0.000002435 -0.000000314 28 6 -0.000000377 -0.000002761 0.000000190 29 6 -0.000000347 -0.000002320 0.000000713 30 6 -0.000000273 -0.000001856 0.000000384 31 6 -0.000000457 -0.000003245 0.000000465 32 1 0.000000385 0.000002821 -0.000000743 33 1 0.000000326 0.000001885 0.000000786 34 1 0.000000096 0.000000952 -0.000000589 35 1 0.000000249 0.000001150 0.000001079 36 1 0.000000050 0.000000065 0.000000458 37 1 -0.000000244 -0.000001046 -0.000001378 38 1 -0.000000350 -0.000001960 -0.000001068 39 1 -0.000000457 -0.000002877 -0.000000683 40 1 -0.000000282 -0.000002420 0.000001098 41 1 -0.000000156 -0.000001442 0.000000696 42 1 0.000000145 0.000000831 0.000000463 43 1 0.000000132 0.000000738 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000033 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= 1.36D-12 DEPred=-9.36D-12 R=-1.46D-01 Trust test=-1.46D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.92870080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73308 0.26692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 2.65592 D73 2.74660 0.00000 -0.00000 0.00001 0.00001 2.74661 D74 -0.25213 -0.00000 -0.00000 0.00000 0.00000 -0.25212 D75 -0.11290 -0.00000 -0.00000 -0.00003 -0.00003 -0.11293 D76 3.01546 -0.00000 -0.00000 -0.00003 -0.00004 3.01542 D77 1.20665 0.00000 -0.00000 -0.00003 -0.00003 1.20662 D78 -1.94818 -0.00000 -0.00000 -0.00003 -0.00003 -1.94821 D79 -2.73018 0.00000 -0.00000 -0.00003 -0.00003 -2.73021 D80 0.39817 -0.00000 -0.00000 -0.00003 -0.00003 0.39815 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 -0.00000 -0.00000 -3.13235 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05913 0.00000 0.00001 0.00001 0.00001 -3.05912 D86 0.08378 0.00000 0.00000 0.00000 0.00001 0.08379 D87 0.08871 0.00000 0.00001 0.00000 0.00001 0.08872 D88 -3.05156 0.00000 0.00001 0.00000 0.00001 -3.05155 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 -0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00217 D105 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 0.000041 0.000004 NO Predicted change in Energy=-3.900649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646324 5.301167 7.296630 2 9 0 -1.111851 7.921393 3.842664 3 9 0 3.888661 9.620267 3.883442 4 8 0 3.115077 5.624585 4.903701 5 1 0 3.257128 5.387646 3.965592 6 7 0 5.256359 7.457104 0.950235 7 7 0 4.349518 6.053182 2.457974 8 7 0 4.951256 7.088504 3.082110 9 7 0 2.054175 7.542694 8.479314 10 7 0 -0.390713 9.413256 15.446712 11 6 0 4.555737 6.320172 1.180944 12 6 0 5.483441 7.914724 2.169800 13 6 0 4.939469 7.173650 4.534507 14 6 0 3.539696 6.927066 5.063238 15 6 0 2.419458 8.005470 4.927335 16 6 0 1.063554 7.509370 4.595163 17 6 0 0.117143 8.360183 4.154946 18 6 0 0.345663 9.791508 4.256646 19 6 0 1.633305 10.180025 4.202768 20 6 0 2.658823 9.344519 4.365243 21 6 0 3.075365 7.577893 6.296564 22 6 0 2.296015 6.917902 7.364739 23 6 0 1.008631 5.522749 8.872128 24 6 0 1.323595 6.765070 9.351145 25 6 0 0.953260 7.318339 10.667593 26 6 0 0.296712 6.535739 11.626999 27 6 0 -0.052177 7.069661 12.857113 28 6 0 0.257865 8.404605 13.144293 29 6 0 0.916809 9.196099 12.197417 30 6 0 1.260027 8.651454 10.969032 31 6 0 -0.101429 8.963271 14.419646 32 1 0 4.187722 5.672901 0.398150 33 1 0 6.011175 8.818576 2.437661 34 1 0 0.834432 6.458568 4.722414 35 1 0 -0.485747 10.427481 4.555497 36 1 0 3.702599 8.371887 6.689582 37 1 0 0.444454 4.734123 9.347977 38 1 0 0.058109 5.498476 11.419026 39 1 0 -0.559778 6.460561 13.596397 40 1 0 1.154648 10.228781 12.426646 41 1 0 1.769832 9.255014 10.227743 42 1 0 5.325955 8.148622 4.820323 43 1 0 5.584706 6.391744 4.943951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138384 0.000000 3 F 5.944119 5.281378 0.000000 4 O 2.826295 4.926260 4.195811 0.000000 5 H 3.701078 5.052025 4.280264 0.977940 0.000000 6 N 7.612959 7.009693 3.892759 4.855215 4.167969 7 N 5.593333 5.935834 3.868907 2.772927 1.977162 8 N 5.646178 6.167123 2.860255 2.972004 2.558032 9 N 2.567007 5.627224 5.366907 4.194003 5.144415 10 N 9.353215 11.721758 12.331468 11.738810 12.701511 11 C 6.848699 6.462988 4.317303 4.051946 3.210959 12 C 6.916540 6.804145 2.896337 4.281133 3.816734 13 C 4.688317 6.136468 2.741171 2.421634 2.518679 14 C 3.349096 4.910741 2.960916 1.379206 1.911671 15 C 3.677573 3.695095 2.419884 2.480535 2.911982 16 C 3.537471 2.338462 3.597730 2.802919 3.116061 17 C 4.643937 1.341820 3.985709 4.126953 4.327972 18 C 5.576412 2.406877 3.566712 5.044955 5.287281 19 C 5.777144 3.573090 2.345619 4.841382 5.065565 20 C 5.095770 4.064032 1.349323 3.786293 4.021758 21 C 2.868061 4.865429 3.264338 2.399387 3.203693 22 C 1.743722 5.002555 4.686014 2.898316 3.849626 23 C 1.714043 5.962000 7.069032 4.493984 5.398896 24 C 2.543265 6.132850 6.680382 4.928476 5.885578 25 C 3.989074 7.155978 7.742103 6.384725 7.345216 26 C 4.700821 8.031187 9.076293 7.346844 8.293331 27 C 6.077125 9.116395 10.127319 8.681965 9.635342 28 C 6.764193 9.414346 10.021171 9.154208 10.116628 29 C 6.302412 8.691504 8.839344 8.413464 9.367195 30 C 4.985999 7.546119 7.619312 7.027901 7.980541 31 C 8.197744 10.676096 11.285569 10.585176 11.547824 32 H 7.361108 6.708641 5.274315 4.631727 3.697840 33 H 7.418468 7.315495 2.690364 4.966922 4.657320 34 H 2.936892 2.588789 4.475324 2.435104 2.754834 35 H 6.191819 2.679667 4.498744 6.012902 6.305318 36 H 3.745143 5.611311 3.076929 3.328997 4.065004 37 H 2.444188 6.548989 8.099266 5.260869 6.108052 38 H 4.422161 8.039937 9.404643 7.197945 8.111700 39 H 6.774817 9.877961 11.140639 9.474512 10.415004 40 H 7.130231 9.173103 8.990632 9.035298 9.972284 41 H 4.923371 7.131050 6.698731 6.582942 7.508869 42 H 5.270652 6.515580 2.260376 3.356441 3.554377 43 H 4.715433 6.956762 3.797975 2.586353 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182196 6.613908 6.142408 0.000000 10 N 15.680044 14.229097 13.668375 7.617159 0.000000 11 C 1.355254 1.320839 2.088349 7.811439 15.412549 12 C 1.322241 2.198673 1.340958 7.190844 14.595467 13 C 3.609401 2.432176 1.454939 4.901287 12.349206 14 C 4.488281 2.864766 2.437915 3.775625 11.377425 15 C 4.915896 3.692466 3.264304 3.600576 10.978899 16 C 5.555884 4.181581 4.192932 4.008625 11.112866 17 C 6.123501 5.110281 5.112415 4.808382 11.352130 18 C 6.363704 5.765515 5.467837 5.080069 11.220646 19 C 5.578511 5.239556 4.671420 5.041973 11.450365 20 C 4.687410 4.162815 3.462843 4.531859 11.493621 21 C 5.775341 4.322382 3.753822 2.410075 9.955273 22 C 7.085213 5.388966 5.041857 1.300434 8.874885 23 C 9.194635 7.251500 7.177756 2.308168 7.766554 24 C 9.301658 7.561667 7.250196 1.377874 6.863503 25 C 10.628404 8.974020 8.577666 2.459861 5.388405 26 C 11.808485 10.036390 9.746048 3.743068 4.831445 27 C 13.042409 11.338001 10.981138 4.881148 3.508997 28 C 13.212787 11.681962 11.180678 5.072637 2.595990 29 C 12.180103 10.794358 10.188599 4.225121 3.509229 30 C 10.852347 9.419877 8.847120 2.838788 4.832691 31 C 14.573931 13.090499 12.553251 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564658 16.168226 33 H 2.153088 3.226285 2.128824 7.333982 14.511141 34 H 5.897444 4.200935 4.476120 4.096022 11.191145 35 H 7.402218 6.849371 6.548330 5.492681 10.938750 36 H 6.015904 4.868409 4.027414 2.570604 9.722499 37 H 10.054409 8.028797 8.069415 3.351693 7.732164 38 H 11.851313 9.951098 9.796696 4.099392 5.634642 39 H 13.955141 12.179147 11.887642 5.847076 3.488646 40 H 12.498570 11.270193 10.563897 4.858565 3.489129 41 H 10.072761 8.790667 8.116360 2.463716 5.650720 42 H 3.932000 3.305297 2.070177 4.945695 12.132589 43 H 4.146393 2.796497 2.086429 5.127195 12.455647 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481675 2.537112 0.000000 14 C 4.058678 3.622926 1.516484 0.000000 15 C 4.630266 4.123132 2.682665 1.560883 0.000000 16 C 5.026572 5.057874 3.890900 2.586398 1.481530 17 C 5.719043 5.739023 4.980639 3.820038 2.454193 18 C 6.263772 5.854400 5.294661 4.365485 2.817868 19 C 5.707056 4.907962 4.480966 3.867360 2.423164 20 C 4.783798 3.852629 3.153200 2.665936 1.471834 21 C 5.472014 4.789829 2.596756 1.469787 1.577284 22 C 6.610820 6.175818 3.881168 2.616053 2.671887 23 C 8.507183 8.406347 6.082098 4.783936 4.869880 24 C 8.797549 8.378409 6.036678 4.829441 4.723305 25 C 10.196602 9.648352 7.316115 6.184784 5.964265 26 C 11.282989 10.873931 8.500915 7.331647 7.179948 27 C 12.574878 12.065482 9.705314 8.582913 8.358595 28 C 12.881704 12.164954 9.877301 8.846298 8.505892 29 C 11.953051 11.092752 8.887760 7.932500 7.518620 30 C 10.587883 9.788079 7.558129 6.561160 6.185765 31 C 14.280701 13.503664 11.239634 10.244330 9.867939 32 H 1.080353 3.137420 4.463947 4.874004 5.392694 33 H 3.152722 1.080370 2.872473 4.071814 4.445227 34 H 5.138995 5.499955 4.171089 2.766606 2.224232 35 H 7.326265 6.901934 6.326202 5.358629 3.800608 36 H 5.939905 4.879428 2.758617 2.181522 2.210481 37 H 9.280013 9.329193 7.023243 5.722632 5.843323 38 H 11.212590 10.991845 8.604097 7.386364 7.348676 39 H 13.428763 13.007774 10.623938 9.478297 9.295979 40 H 12.381860 11.370849 9.270629 8.414842 7.923543 41 H 9.910557 8.973166 6.840439 5.934971 5.484314 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901811 3.166329 1.093322 2.117278 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758802 2.369147 1.346058 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734915 4.063573 3.637940 2.650373 22 C 3.088584 4.138893 4.660657 4.591153 3.875187 23 C 4.716155 5.576522 6.321748 6.624451 6.135232 24 C 4.820890 5.567801 6.005797 6.185760 5.770235 25 C 6.076436 6.648241 6.898259 7.102512 6.836225 26 C 7.140219 7.693661 8.057575 8.377738 8.136455 27 C 8.348535 8.798968 9.029660 9.349487 9.199802 28 C 8.633551 8.990558 8.995636 9.219263 9.149849 29 C 7.788508 8.125243 7.983518 8.086772 8.024935 30 C 6.478362 6.915403 6.869636 6.946812 6.785794 31 C 9.999575 10.284725 10.206490 10.434289 10.433377 32 H 5.545085 6.156673 6.827323 6.427623 5.617486 33 H 5.554078 6.156201 6.029372 4.912727 3.902622 34 H 1.082993 2.110134 3.400635 3.841545 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390902 4.382182 3.706154 2.727276 37 H 5.538459 6.342163 7.176946 7.585802 7.140506 38 H 7.184687 7.807670 8.355387 8.744857 8.444620 39 H 9.206379 9.654418 9.957206 10.338485 10.192683 40 H 8.290696 8.543366 8.221591 8.237940 8.248071 41 H 5.939029 6.356962 6.161986 6.097098 5.930195 42 H 4.315947 5.255398 5.274477 4.259534 2.958185 43 H 4.670285 5.864430 6.283180 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975217 4.404357 3.778536 2.422136 28 C 7.450714 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831520 7.726771 6.621509 5.705478 4.230375 32 H 6.297430 7.325432 9.051932 9.463202 10.891771 33 H 5.004938 6.456862 8.791489 8.601544 9.775735 34 H 2.958483 3.054357 4.257491 4.664588 6.008202 35 H 4.881904 5.286510 6.702453 6.299621 7.006799 36 H 1.085501 2.132695 4.487601 3.914773 4.949081 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733063 4.043133 2.677196 2.147317 42 H 2.751395 4.143580 6.477007 6.201730 7.348496 43 H 3.087605 4.117347 6.093126 6.141645 7.420846 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455543 1.437959 2.455467 3.722570 32 H 11.915180 13.234556 13.615071 12.741056 11.366034 33 H 11.059402 12.181459 12.161575 11.015804 9.766557 34 H 6.925922 8.205660 8.662998 7.960938 6.634013 35 H 8.109503 8.965477 8.855078 7.866537 6.880075 36 H 6.272926 7.337069 7.316458 6.227054 4.935384 37 H 2.908881 4.244457 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615423 9.730286 9.748822 8.657903 7.388588 43 H 8.523306 9.739208 9.983609 9.070085 7.753112 31 32 33 34 35 31 C 0.000000 32 H 15.027499 0.000000 33 H 13.451871 4.168915 0.000000 34 H 10.059110 5.528208 6.130938 0.000000 35 H 9.979632 7.856900 7.020242 4.186049 0.000000 36 H 8.635639 6.863089 4.858794 3.969499 5.130500 37 H 6.626123 9.746423 9.768501 4.951932 7.499832 38 H 4.586281 11.770465 11.275060 6.809484 8.467521 39 H 2.674206 14.048234 13.162638 8.982839 9.873186 40 H 2.674191 13.215155 11.196176 8.583254 8.042722 41 H 4.599868 10.737720 8.880588 6.245297 6.215841 42 H 11.057448 5.194265 2.568160 4.799963 6.248136 43 H 11.346087 4.809637 3.514666 4.755907 7.299896 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626194 2.241148 0.000000 39 H 8.338172 4.694480 2.459336 0.000000 40 H 6.546298 6.338285 4.959182 4.301983 0.000000 41 H 4.127237 4.792606 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849653 10.700975 8.920931 43 H 3.241993 6.968884 8.559661 10.612457 9.504683 41 42 43 41 H 0.000000 42 H 6.565844 0.000000 43 H 7.118289 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277743 0.0637778 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3959573168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000045 0.000026 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3260 3168. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000072 -0.000000276 -0.000001136 2 9 0.000000351 0.000001519 -0.000000035 3 9 0.000000349 0.000001250 0.000000918 4 8 0.000000105 0.000000716 -0.000000739 5 1 0.000000096 0.000001306 -0.000000878 6 7 0.000000358 0.000002479 0.000000270 7 7 0.000000170 0.000001897 -0.000000582 8 7 0.000000195 0.000001600 0.000000058 9 7 -0.000000236 -0.000000678 0.000000092 10 7 -0.000000552 -0.000003683 0.000000623 11 6 0.000000372 0.000002553 -0.000000494 12 6 0.000000398 0.000002023 0.000000186 13 6 0.000000223 0.000000926 0.000000053 14 6 -0.000000060 0.000000887 -0.000000200 15 6 0.000000389 0.000000831 0.000000065 16 6 0.000000108 0.000001044 -0.000000134 17 6 -0.000000053 0.000001325 0.000000199 18 6 0.000000462 0.000001362 0.000000866 19 6 0.000000090 0.000000998 0.000001180 20 6 0.000000039 0.000001273 0.000000874 21 6 0.000000162 0.000000210 -0.000000008 22 6 -0.000000071 -0.000000156 -0.000000204 23 6 -0.000000163 -0.000000851 -0.000000914 24 6 -0.000000123 -0.000000955 -0.000000507 25 6 -0.000000250 -0.000001678 -0.000000227 26 6 -0.000000319 -0.000002045 -0.000000624 27 6 -0.000000483 -0.000002937 -0.000000500 28 6 -0.000000377 -0.000002668 0.000000220 29 6 -0.000000137 -0.000002161 0.000000335 30 6 -0.000000202 -0.000001757 0.000000400 31 6 -0.000000491 -0.000003143 0.000000746 32 1 0.000000325 0.000002830 -0.000000678 33 1 0.000000357 0.000001841 0.000000817 34 1 0.000000109 0.000000951 -0.000000576 35 1 0.000000246 0.000001059 0.000001096 36 1 0.000000033 0.000000046 0.000000457 37 1 -0.000000232 -0.000000996 -0.000001394 38 1 -0.000000354 -0.000001882 -0.000001027 39 1 -0.000000495 -0.000002869 -0.000000632 40 1 -0.000000297 -0.000002364 0.000001135 41 1 -0.000000198 -0.000001476 0.000000765 42 1 0.000000177 0.000000850 0.000000446 43 1 0.000000051 0.000000797 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000074 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= -1.46D-11 DEPred=-3.90D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.59343225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65801606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 0.00000 -0.00001 -0.00001 2.94963 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78137 R25 2.98063 -0.00000 0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 0.00000 -0.00000 -0.00000 2.51848 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 -0.00000 0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00582 -0.00000 0.00000 0.00000 0.00000 2.00582 A23 2.00201 -0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11737 0.00000 0.00000 -0.00000 -0.00000 2.11737 A25 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A26 2.03198 -0.00000 0.00000 0.00001 0.00001 2.03199 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94750 -0.00000 0.00000 -0.00000 -0.00000 1.94750 A29 2.07652 -0.00000 0.00000 -0.00001 -0.00001 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10969 A35 2.07427 0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01747 0.00000 0.00000 -0.00001 -0.00001 2.01747 A38 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 A39 2.18092 0.00000 0.00000 0.00000 0.00000 2.18093 A40 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A41 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 A42 2.12905 0.00000 0.00000 0.00000 0.00000 2.12905 A43 2.08492 -0.00000 0.00000 -0.00001 -0.00001 2.08491 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A46 2.12848 -0.00000 0.00000 -0.00001 -0.00001 2.12847 A47 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A48 1.94947 0.00000 0.00000 0.00000 0.00000 1.94948 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A54 2.25099 -0.00000 0.00000 -0.00000 -0.00000 2.25099 A55 1.99651 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A57 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10616 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13156 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0.00004 1.22527 D23 2.30577 0.00000 0.00000 0.00004 0.00004 2.30581 D24 0.15251 0.00000 0.00000 0.00004 0.00004 0.15255 D25 -1.92446 0.00000 0.00000 0.00004 0.00004 -1.92442 D26 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00556 D27 -3.13535 -0.00000 0.00000 0.00000 0.00000 -3.13535 D28 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D29 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13782 D30 1.20775 0.00000 0.00000 0.00000 0.00000 1.20775 D31 -1.29209 0.00000 0.00000 -0.00000 -0.00000 -1.29209 D32 -2.59617 0.00000 0.00000 -0.00000 -0.00000 -2.59617 D33 -2.96645 0.00000 0.00000 -0.00000 -0.00000 -2.96645 D34 0.81689 0.00000 0.00000 -0.00001 -0.00001 0.81689 D35 -0.48718 -0.00000 0.00000 -0.00001 -0.00001 -0.48719 D36 -0.86418 0.00000 0.00000 -0.00000 -0.00000 -0.86418 D37 2.91917 0.00000 0.00000 -0.00001 -0.00001 2.91916 D38 1.61509 0.00000 0.00000 -0.00001 -0.00001 1.61509 D39 -0.03995 0.00000 0.00000 0.00001 0.00001 -0.03994 D40 -2.56014 -0.00000 0.00000 -0.00000 -0.00000 -2.56014 D41 2.45098 0.00000 0.00000 0.00001 0.00001 2.45099 D42 -0.06921 -0.00000 0.00000 0.00000 0.00000 -0.06921 D43 0.07407 -0.00000 0.00000 -0.00002 -0.00002 0.07405 D44 2.66943 0.00000 0.00000 -0.00000 -0.00000 2.66943 D45 -2.39729 -0.00000 0.00000 -0.00001 -0.00001 -2.39731 D46 0.19807 0.00000 0.00000 0.00000 0.00000 0.19807 D47 -2.87018 -0.00000 0.00000 -0.00003 -0.00003 -2.87020 D48 0.28649 -0.00000 0.00000 -0.00002 -0.00002 0.28647 D49 -0.28117 -0.00000 0.00000 -0.00002 -0.00002 -0.28118 D50 2.87550 0.00000 0.00000 -0.00001 -0.00001 2.87549 D51 2.29928 -0.00000 0.00000 -0.00003 -0.00003 2.29925 D52 -0.82724 -0.00000 0.00000 -0.00002 -0.00002 -0.82726 D53 0.06232 0.00000 0.00000 0.00004 0.00004 0.06236 D54 3.06663 0.00000 0.00000 0.00003 0.00003 3.06666 D55 -2.48408 0.00000 0.00000 0.00003 0.00003 -2.48405 D56 0.52023 0.00000 0.00000 0.00002 0.00002 0.52025 D57 1.22963 0.00000 0.00000 0.00004 0.00004 1.22967 D58 -2.04925 0.00000 0.00000 0.00003 0.00003 -2.04921 D59 -0.20644 0.00000 0.00000 0.00001 0.00001 -0.20643 D60 -2.55848 0.00000 0.00000 0.00001 0.00001 -2.55846 D61 2.32195 0.00000 0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 0.00000 -0.00000 -0.00000 -0.03009 D63 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 0.00001 0.00001 -0.20998 D65 -0.02279 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 0.00000 0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00001 0.00001 -2.83369 D68 0.50813 0.00000 0.00000 0.00001 0.00001 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00001 0.00001 -2.43521 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 0.00000 -0.00001 -0.00001 2.65592 D73 2.74661 -0.00000 0.00000 -0.00002 -0.00002 2.74660 D74 -0.25212 -0.00000 0.00000 -0.00001 -0.00001 -0.25213 D75 -0.11293 0.00000 0.00000 0.00005 0.00005 -0.11289 D76 3.01542 0.00000 0.00000 0.00005 0.00005 3.01547 D77 1.20662 0.00000 0.00000 0.00004 0.00004 1.20666 D78 -1.94821 0.00000 0.00000 0.00004 0.00004 -1.94817 D79 -2.73021 0.00000 0.00000 0.00004 0.00004 -2.73017 D80 0.39815 0.00000 0.00000 0.00004 0.00004 0.39819 D81 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D83 -3.13235 0.00000 0.00000 0.00001 0.00001 -3.13234 D84 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05912 -0.00000 0.00000 0.00005 0.00005 -3.05906 D86 0.08379 0.00000 0.00000 0.00005 0.00005 0.08384 D87 0.08872 0.00000 0.00000 0.00006 0.00006 0.08878 D88 -3.05155 0.00000 0.00000 0.00006 0.00006 -3.05149 D89 -3.13539 0.00000 0.00000 0.00001 0.00001 -3.13538 D90 0.01191 0.00000 0.00000 0.00001 0.00001 0.01192 D91 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D92 -3.13099 -0.00000 0.00000 0.00001 0.00001 -3.13099 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13650 D94 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 0.00000 0.00000 -0.00000 -0.00000 -0.00539 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D104 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D112 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.657034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646395 5.301135 7.296646 2 9 0 -1.111860 7.921466 3.842806 3 9 0 3.888676 9.620245 3.883406 4 8 0 3.115079 5.624572 4.903688 5 1 0 3.257096 5.387647 3.965571 6 7 0 5.256341 7.457094 0.950203 7 7 0 4.349453 6.053198 2.457938 8 7 0 4.951244 7.088487 3.082078 9 7 0 2.054205 7.542679 8.479311 10 7 0 -0.390845 9.413297 15.446638 11 6 0 4.555669 6.320192 1.180908 12 6 0 5.483457 7.914691 2.169770 13 6 0 4.939481 7.173621 4.534476 14 6 0 3.539714 6.927049 5.063227 15 6 0 2.419491 8.005464 4.927353 16 6 0 1.063567 7.509391 4.595214 17 6 0 0.117152 8.360229 4.155054 18 6 0 0.345699 9.791548 4.256779 19 6 0 1.633346 10.180039 4.202856 20 6 0 2.658858 9.344517 4.365270 21 6 0 3.075414 7.577869 6.296569 22 6 0 2.296064 6.917879 7.364745 23 6 0 1.008687 5.522723 8.872138 24 6 0 1.323628 6.765054 9.351144 25 6 0 0.953266 7.318333 10.667579 26 6 0 0.296774 6.535716 11.627010 27 6 0 -0.052148 7.069649 12.857109 28 6 0 0.257804 8.404623 13.144249 29 6 0 0.916693 9.196134 12.197350 30 6 0 1.259945 8.651478 10.968980 31 6 0 -0.101529 8.963302 14.419586 32 1 0 4.187615 5.672945 0.398112 33 1 0 6.011237 8.818515 2.437633 34 1 0 0.834435 6.458589 4.722451 35 1 0 -0.485686 10.427529 4.555681 36 1 0 3.702664 8.371851 6.689586 37 1 0 0.444511 4.734097 9.347989 38 1 0 0.058246 5.498429 11.419068 39 1 0 -0.559705 6.460536 13.596412 40 1 0 1.154462 10.228840 12.426549 41 1 0 1.769707 9.255051 10.227672 42 1 0 5.325981 8.148589 4.820292 43 1 0 5.584717 6.391707 4.943906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138396 0.000000 3 F 5.944136 5.281369 0.000000 4 O 2.826286 4.926277 4.195811 0.000000 5 H 3.701068 5.052038 4.280249 0.977940 0.000000 6 N 7.612964 7.009763 3.892738 4.855222 4.167977 7 N 5.593319 5.935842 3.868863 2.772921 1.977159 8 N 5.646171 6.167154 2.860241 2.972005 2.558038 9 N 2.567007 5.627133 5.366927 4.194004 5.144411 10 N 9.353213 11.721534 12.331483 11.738814 12.701506 11 C 6.848694 6.463023 4.317259 4.051948 3.210963 12 C 6.916544 6.804212 2.896341 4.281141 3.816745 13 C 4.688305 6.136482 2.741178 2.421635 2.518686 14 C 3.349092 4.910747 2.960922 1.379208 1.911670 15 C 3.677584 3.695096 2.419886 2.480534 2.911971 16 C 3.537487 2.338462 3.597724 2.802927 3.116058 17 C 4.643947 1.341820 3.985703 4.126965 4.327978 18 C 5.576416 2.406878 3.566712 5.044962 5.287285 19 C 5.777146 3.573086 2.345619 4.841382 5.065560 20 C 5.095782 4.064032 1.349322 3.786294 4.021750 21 C 2.868060 4.865417 3.264361 2.399388 3.203691 22 C 1.743723 5.002518 4.686035 2.898315 3.849621 23 C 1.714044 5.961952 7.069050 4.493979 5.398887 24 C 2.543265 6.132754 6.680400 4.928474 5.885571 25 C 3.989074 7.155840 7.742121 6.384725 7.345210 26 C 4.700821 8.031089 9.076314 7.346841 8.293323 27 C 6.077124 9.116263 10.127339 8.681963 9.635335 28 C 6.764192 9.414153 10.021187 9.154210 10.116622 29 C 6.302411 8.691272 8.839356 8.413469 9.367190 30 C 4.985998 7.545908 7.619324 7.027905 7.980535 31 C 8.197743 10.675883 11.285584 10.585178 11.547818 32 H 7.361101 6.708665 5.274260 4.631726 3.697840 33 H 7.418478 7.315580 2.690408 4.966934 4.657332 34 H 2.936913 2.588792 4.475316 2.435112 2.754827 35 H 6.191815 2.679671 4.498745 6.012904 6.305320 36 H 3.745139 5.611296 3.076969 3.328998 4.065005 37 H 2.444189 6.548943 8.099283 5.260863 6.108042 38 H 4.422161 8.039901 9.404667 7.197938 8.111691 39 H 6.774816 9.877855 11.140662 9.474509 10.414997 40 H 7.130230 9.172831 8.990640 9.035305 9.972280 41 H 4.923370 7.130806 6.698739 6.582948 7.508865 42 H 5.270643 6.515585 2.260393 3.356442 3.554382 43 H 4.715412 6.956775 3.797983 2.586354 2.717185 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182205 6.613898 6.142415 0.000000 10 N 15.680054 14.229091 13.668395 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412540 12 C 1.322241 2.198673 1.340958 7.190861 14.595496 13 C 3.609401 2.432179 1.454939 4.901300 12.349243 14 C 4.488288 2.864755 2.437916 3.775628 11.377432 15 C 4.915908 3.692439 3.264302 3.600556 10.978859 16 C 5.555916 4.181566 4.192944 4.008576 11.112766 17 C 6.123560 5.110280 5.112441 4.808302 11.351956 18 C 6.363766 5.765512 5.467861 5.079979 11.220452 19 C 5.578555 5.239541 4.671433 5.041910 11.450235 20 C 4.687426 4.162788 3.462844 4.531839 11.493570 21 C 5.775350 4.322370 3.753824 2.410076 9.955276 22 C 7.085220 5.388955 5.041858 1.300434 8.874886 23 C 9.194640 7.251488 7.177755 2.308169 7.766551 24 C 9.301665 7.561656 7.250200 1.377874 6.863502 25 C 10.628411 8.974011 8.577675 2.459861 5.388405 26 C 11.808490 10.036379 9.746051 3.743066 4.831445 27 C 13.042415 11.337991 10.981145 4.881147 3.508998 28 C 13.212795 11.681954 11.180693 5.072638 2.595990 29 C 12.180112 10.794352 10.188620 4.225122 3.509230 30 C 10.852356 9.419870 8.847138 2.838791 4.832691 31 C 14.573940 13.090492 12.553269 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564643 16.168199 33 H 2.153088 3.226285 2.128824 7.334012 14.511190 34 H 5.897467 4.200918 4.476128 4.095984 11.191059 35 H 7.402286 6.849370 6.548353 5.492566 10.938492 36 H 6.015913 4.868401 4.027417 2.570615 9.722520 37 H 10.054413 8.028785 8.069414 3.351693 7.732158 38 H 11.851316 9.951084 9.796690 4.099388 5.634642 39 H 13.955147 12.179136 11.887645 5.847074 3.488646 40 H 12.498580 11.270188 10.563925 4.858568 3.489130 41 H 10.072770 8.790661 8.116384 2.463721 5.650720 42 H 3.931997 3.305296 2.070177 4.945712 12.132635 43 H 4.146390 2.796516 2.086431 5.127216 12.455711 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481677 2.537111 0.000000 14 C 4.058675 3.622937 1.516484 0.000000 15 C 4.630254 4.123154 2.682660 1.560879 0.000000 16 C 5.026576 5.057913 3.890905 2.586400 1.481531 17 C 5.719067 5.739085 4.980649 3.820042 2.454194 18 C 6.263796 5.854465 5.294666 4.365484 2.817868 19 C 5.707063 4.908014 4.480966 3.867354 2.423159 20 C 4.783785 3.852659 3.153199 2.665935 1.471835 21 C 5.472011 4.789843 2.596755 1.469787 1.577284 22 C 6.610816 6.175830 3.881170 2.616053 2.671882 23 C 8.507177 8.406355 6.082098 4.783934 4.869876 24 C 8.797542 8.378424 6.036689 4.829442 4.723289 25 C 10.196594 9.648370 7.316134 6.184787 5.964240 26 C 11.282982 10.873943 8.500922 7.331647 7.179936 27 C 12.574870 12.065499 9.705328 8.582914 8.358575 28 C 12.881694 12.164978 9.877331 8.846303 8.505857 29 C 11.953041 11.092781 8.887801 7.932509 7.518573 30 C 10.587873 9.788106 7.558167 6.561167 6.185720 31 C 14.280691 13.503691 11.239668 10.244337 9.867901 32 H 1.080353 3.137420 4.463949 4.873997 5.392674 33 H 3.152722 1.080370 2.872470 4.071832 4.445267 34 H 5.138995 5.499984 4.171092 2.766608 2.224232 35 H 7.326293 6.902000 6.326200 5.358621 3.800604 36 H 5.939904 4.879442 2.758617 2.181524 2.210483 37 H 9.280007 9.329200 7.023242 5.722630 5.843321 38 H 11.212584 10.991850 8.604088 7.386358 7.348677 39 H 13.428756 13.007787 10.623946 9.478297 9.295966 40 H 12.381849 11.370884 9.270682 8.414853 7.923486 41 H 9.910546 8.973198 6.840489 5.934982 5.484256 42 H 4.145061 2.665478 1.087030 2.177596 2.911981 43 H 3.901821 3.166317 1.093321 2.117277 3.552906 16 17 18 19 20 16 C 0.000000 17 C 1.346613 0.000000 18 C 2.416219 1.453017 0.000000 19 C 2.758796 2.369144 1.346056 0.000000 20 C 2.442441 2.733731 2.358455 1.332723 0.000000 21 C 2.635684 3.734902 4.063553 3.637923 2.650374 22 C 3.088565 4.138858 4.660617 4.591125 3.875183 23 C 4.716135 5.576482 6.321706 6.624423 6.135229 24 C 4.820844 5.567721 6.005712 6.185703 5.770218 25 C 6.076371 6.648129 6.898137 7.102431 6.836196 26 C 7.140179 7.693584 8.057490 8.377683 8.136441 27 C 8.348479 8.798865 9.029546 9.349413 9.199778 28 C 8.633463 8.990405 8.995467 9.219150 9.149806 29 C 7.788397 8.125056 7.983309 8.086630 8.024876 30 C 6.478257 6.915229 6.869443 6.946680 6.785738 31 C 9.999479 10.284559 10.206305 10.434166 10.433328 32 H 5.545077 6.156685 6.827336 6.427617 5.617462 33 H 5.554134 6.156281 6.029461 4.912809 3.902679 34 H 1.082993 2.110134 3.400637 3.841540 3.432882 35 H 3.304130 2.190353 1.088584 2.162414 3.331266 36 H 3.477796 4.390887 4.382157 3.706136 2.727280 37 H 5.538443 6.342126 7.176907 7.585776 7.140504 38 H 7.184679 7.807642 8.355351 8.744834 8.444622 39 H 9.206338 9.654336 9.957115 10.338427 10.192668 40 H 8.290565 8.543146 8.221342 8.237769 8.247997 41 H 5.938901 6.356755 6.161752 6.096934 5.930122 42 H 4.315948 5.255400 5.274473 4.259527 2.958181 43 H 4.670289 5.864438 6.283182 5.523943 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865861 3.587783 2.539862 1.475225 0.000000 26 C 6.100862 4.723358 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404356 3.778536 2.422136 28 C 7.450716 6.306154 5.207698 4.267531 2.792416 29 C 6.488302 5.517896 4.955749 3.765188 2.422328 30 C 5.126401 4.131515 3.774783 2.485970 1.400774 31 C 8.831523 7.726771 6.621507 5.705478 4.230375 32 H 6.297422 7.325421 9.051920 9.463186 10.891752 33 H 5.004962 6.456885 8.791507 8.601570 9.775767 34 H 2.958484 3.054345 4.257477 4.664550 6.008147 35 H 4.881874 5.286456 6.702393 6.299508 7.006639 36 H 1.085500 2.132698 4.487602 3.914780 4.949093 37 H 4.931516 3.482873 1.080120 2.213061 2.945917 38 H 6.298203 4.843573 2.718600 2.735295 2.162833 39 H 8.231053 6.870098 5.065384 4.654243 3.406311 40 H 6.949414 6.155288 5.899375 4.635143 3.406685 41 H 4.468935 3.733065 4.043130 2.677196 2.147317 42 H 2.751394 4.143584 6.477009 6.201743 7.348519 43 H 3.087601 4.117348 6.093126 6.141662 7.420877 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400242 0.000000 29 C 2.790594 2.428143 1.399015 0.000000 30 C 2.416019 2.790843 2.407700 1.386854 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915165 13.234537 13.615046 12.741028 11.366008 33 H 11.059425 12.181488 12.161617 11.015854 9.766604 34 H 6.925890 8.205613 8.662923 7.960843 6.633923 35 H 8.109386 8.965324 8.854853 7.866263 6.879825 36 H 6.272928 7.337077 7.316476 6.227081 4.935411 37 H 2.908882 4.244455 5.283864 5.315222 4.317223 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156907 3.408904 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874156 3.393450 2.147262 1.083373 42 H 8.615433 9.730304 9.748859 8.657953 7.388634 43 H 8.523318 9.739232 9.983660 9.070155 7.753176 31 32 33 34 35 31 C 0.000000 32 H 15.027473 0.000000 33 H 13.451917 4.168915 0.000000 34 H 10.059028 5.528197 6.130981 0.000000 35 H 9.979387 7.856920 7.020332 4.186050 0.000000 36 H 8.635659 6.863083 4.858818 3.969500 5.130462 37 H 6.626118 9.746412 9.768516 4.951920 7.499776 38 H 4.586282 11.770455 11.275072 6.809483 8.467465 39 H 2.674206 14.048219 13.162662 8.982806 9.873060 40 H 2.674191 13.215123 11.196236 8.583142 8.042395 41 H 4.599868 10.737691 8.880644 6.245189 6.215544 42 H 11.057489 5.194262 2.568159 4.799964 6.248125 43 H 11.346145 4.809652 3.514644 4.755912 7.299889 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626186 2.241155 0.000000 39 H 8.338175 4.694480 2.459337 0.000000 40 H 6.546334 6.338277 4.959182 4.301983 0.000000 41 H 4.127277 4.792600 4.296595 4.958214 2.482307 42 H 2.485812 7.482482 8.849645 10.700986 8.920995 43 H 3.241989 6.968883 8.559647 10.612470 9.504772 41 42 43 41 H 0.000000 42 H 6.565904 0.000000 43 H 7.118372 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277773 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3982706596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000014 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1758 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1845 685. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000000147 -0.000000945 2 9 0.000000111 0.000001389 -0.000000048 3 9 0.000000181 0.000001343 0.000001072 4 8 0.000000054 0.000001179 -0.000000838 5 1 0.000000172 0.000001193 -0.000000992 6 7 0.000000430 0.000002659 -0.000000028 7 7 0.000000324 0.000001913 -0.000000496 8 7 0.000000300 0.000001646 -0.000000145 9 7 -0.000000092 -0.000000782 -0.000000144 10 7 -0.000000430 -0.000003714 0.000000591 11 6 0.000000268 0.000002397 -0.000000183 12 6 0.000000238 0.000001829 0.000000490 13 6 -0.000000025 0.000001012 -0.000000101 14 6 0.000000316 0.000000347 -0.000000204 15 6 -0.000000004 0.000001079 0.000000321 16 6 0.000000141 0.000001032 -0.000000098 17 6 0.000000346 0.000001347 0.000000177 18 6 0.000000078 0.000000910 0.000000810 19 6 0.000000487 0.000001635 0.000000993 20 6 0.000000249 0.000000898 0.000000864 21 6 -0.000000086 0.000000260 0.000000051 22 6 -0.000000026 -0.000000175 -0.000000251 23 6 -0.000000184 -0.000000722 -0.000001108 24 6 -0.000000169 -0.000001099 -0.000000321 25 6 -0.000000246 -0.000001531 -0.000000153 26 6 -0.000000280 -0.000001924 -0.000000665 27 6 -0.000000337 -0.000002150 -0.000000217 28 6 -0.000000360 -0.000002800 0.000000146 29 6 -0.000000459 -0.000002422 0.000000918 30 6 -0.000000302 -0.000001980 0.000000365 31 6 -0.000000491 -0.000003322 0.000000398 32 1 0.000000422 0.000002816 -0.000000779 33 1 0.000000296 0.000001910 0.000000777 34 1 0.000000101 0.000001020 -0.000000604 35 1 0.000000235 0.000001188 0.000001098 36 1 0.000000054 0.000000090 0.000000474 37 1 -0.000000244 -0.000001061 -0.000001350 38 1 -0.000000372 -0.000001995 -0.000001093 39 1 -0.000000460 -0.000002860 -0.000000706 40 1 -0.000000260 -0.000002464 0.000001103 41 1 -0.000000105 -0.000001437 0.000000647 42 1 0.000000114 0.000000802 0.000000480 43 1 0.000000192 0.000000689 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 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 0.000000375 RMS 0.000000077 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= 7.28D-12 DEPred=-4.66D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.81022050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20767 0.79233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94963 0.00000 0.00001 -0.00000 0.00000 2.94964 R22 2.77750 0.00000 -0.00000 0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 0.00000 -0.00000 2.79969 R24 2.78137 0.00000 -0.00000 0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74580 -0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 -0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 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0.00000 2.65592 D73 2.74660 0.00000 0.00001 -0.00001 0.00001 2.74660 D74 -0.25213 0.00000 0.00001 -0.00000 0.00000 -0.25213 D75 -0.11289 -0.00000 -0.00004 0.00004 -0.00000 -0.11289 D76 3.01547 -0.00000 -0.00004 0.00004 -0.00000 3.01547 D77 1.20666 -0.00000 -0.00003 0.00003 -0.00000 1.20666 D78 -1.94817 -0.00000 -0.00003 0.00003 -0.00000 -1.94817 D79 -2.73017 -0.00000 -0.00003 0.00003 -0.00000 -2.73017 D80 0.39819 -0.00000 -0.00003 0.00003 -0.00000 0.39818 D81 0.00818 0.00000 0.00000 -0.00000 -0.00000 0.00818 D82 -3.13941 0.00000 0.00001 -0.00000 0.00000 -3.13941 D83 -3.13234 -0.00000 -0.00001 -0.00000 -0.00001 -3.13235 D84 0.00325 0.00000 -0.00000 -0.00000 -0.00001 0.00325 D85 -3.05906 -0.00000 -0.00004 -0.00002 -0.00007 -3.05913 D86 0.08384 -0.00000 -0.00004 -0.00002 -0.00007 0.08378 D87 0.08878 -0.00000 -0.00005 -0.00002 -0.00007 0.08871 D88 -3.05149 -0.00000 -0.00005 -0.00002 -0.00007 -3.05156 D89 -3.13538 -0.00000 -0.00001 0.00000 -0.00000 -3.13539 D90 0.01192 -0.00000 -0.00001 -0.00000 -0.00001 0.01191 D91 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 0.00000 -0.00001 -0.00000 -0.00001 -3.13099 D93 3.13650 0.00000 0.00001 -0.00000 0.00000 3.13650 D94 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D99 3.13347 -0.00000 0.00000 0.00000 0.00001 3.13348 D100 -0.00539 -0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.720721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646406 5.301132 7.296652 2 9 0 -1.111860 7.921425 3.842788 3 9 0 3.888661 9.620254 3.883415 4 8 0 3.115091 5.624574 4.903693 5 1 0 3.257114 5.387646 3.965577 6 7 0 5.256331 7.457108 0.950204 7 7 0 4.349469 6.053200 2.457943 8 7 0 4.951244 7.088500 3.082080 9 7 0 2.054202 7.542682 8.479311 10 7 0 -0.390827 9.413300 15.446645 11 6 0 4.555679 6.320195 1.180912 12 6 0 5.483442 7.914711 2.169770 13 6 0 4.939481 7.173636 4.534478 14 6 0 3.539716 6.927054 5.063230 15 6 0 2.419483 8.005461 4.927352 16 6 0 1.063565 7.509374 4.595210 17 6 0 0.117146 8.360201 4.155039 18 6 0 0.345680 9.791523 4.256755 19 6 0 1.633323 10.180028 4.202840 20 6 0 2.658841 9.344515 4.365267 21 6 0 3.075410 7.577874 6.296569 22 6 0 2.296064 6.917880 7.364747 23 6 0 1.008699 5.522719 8.872143 24 6 0 1.323630 6.765054 9.351147 25 6 0 0.953267 7.318334 10.667582 26 6 0 0.296712 6.535739 11.626986 27 6 0 -0.052206 7.069672 12.857087 28 6 0 0.257812 8.404625 13.144254 29 6 0 0.916763 9.196115 12.197379 30 6 0 1.260011 8.651458 10.969008 31 6 0 -0.101515 8.963304 14.419592 32 1 0 4.187634 5.672940 0.398119 33 1 0 6.011206 8.818545 2.437631 34 1 0 0.834441 6.458572 4.722453 35 1 0 -0.485715 10.427498 4.555646 36 1 0 3.702652 8.371862 6.689584 37 1 0 0.444534 4.734088 9.347998 38 1 0 0.058125 5.498470 11.419023 39 1 0 -0.559813 6.460577 13.596369 40 1 0 1.154584 10.228804 12.426599 41 1 0 1.769820 9.255015 10.227719 42 1 0 5.325974 8.148606 4.820293 43 1 0 5.584723 6.391727 4.943908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138400 0.000000 3 F 5.944133 5.281372 0.000000 4 O 2.826288 4.926273 4.195812 0.000000 5 H 3.701071 5.052035 4.280254 0.977940 0.000000 6 N 7.612963 7.009743 3.892743 4.855221 4.167976 7 N 5.593323 5.935839 3.868874 2.772923 1.977160 8 N 5.646172 6.167145 2.860245 2.972005 2.558037 9 N 2.567007 5.627144 5.366918 4.194004 5.144412 10 N 9.353215 11.721565 12.331470 11.738814 12.701507 11 C 6.848696 6.463012 4.317270 4.051947 3.210962 12 C 6.916543 6.804193 2.896340 4.281139 3.816742 13 C 4.688307 6.136478 2.741176 2.421634 2.518684 14 C 3.349092 4.910745 2.960921 1.379207 1.911670 15 C 3.677585 3.695095 2.419885 2.480535 2.911974 16 C 3.537489 2.338462 3.597726 2.802925 3.116059 17 C 4.643951 1.341820 3.985705 4.126962 4.327977 18 C 5.576421 2.406877 3.566712 5.044961 5.287284 19 C 5.777151 3.573088 2.345619 4.841383 5.065562 20 C 5.095782 4.064032 1.349322 3.786294 4.021753 21 C 2.868060 4.865419 3.264354 2.399387 3.203691 22 C 1.743723 5.002524 4.686028 2.898315 3.849622 23 C 1.714043 5.961961 7.069044 4.493981 5.398890 24 C 2.543265 6.132766 6.680392 4.928475 5.885573 25 C 3.989074 7.155857 7.742111 6.384726 7.345212 26 C 4.700822 8.031062 9.076300 7.346847 8.293328 27 C 6.077126 9.116246 10.127324 8.681968 9.635339 28 C 6.764193 9.414179 10.021175 9.154210 10.116624 29 C 6.302412 8.691337 8.839348 8.413466 9.367190 30 C 4.985999 7.545975 7.619317 7.027901 7.980535 31 C 8.197744 10.675912 11.285571 10.585179 11.547820 32 H 7.361104 6.708657 5.274274 4.631726 3.697840 33 H 7.418475 7.315557 2.690396 4.966931 4.657329 34 H 2.936913 2.588792 4.475319 2.435110 2.754829 35 H 6.191824 2.679668 4.498744 6.012904 6.305319 36 H 3.745139 5.611299 3.076957 3.328998 4.065005 37 H 2.444188 6.548956 8.099278 5.260864 6.108044 38 H 4.422162 8.039833 9.404652 7.197949 8.111699 39 H 6.774818 9.877813 11.140645 9.474515 10.415002 40 H 7.130231 9.172926 8.990634 9.035299 9.972278 41 H 4.923371 7.130911 6.698737 6.582941 7.508862 42 H 5.270644 6.515584 2.260388 3.356441 3.554381 43 H 4.715415 6.956772 3.797981 2.586353 2.717181 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182201 6.613901 6.142414 0.000000 10 N 15.680048 14.229092 13.668390 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811433 15.412539 12 C 1.322241 2.198673 1.340958 7.190856 14.595487 13 C 3.609401 2.432178 1.454939 4.901300 12.349238 14 C 4.488286 2.864758 2.437915 3.775628 11.377430 15 C 4.915903 3.692444 3.264301 3.600557 10.978861 16 C 5.555906 4.181569 4.192940 4.008580 11.112778 17 C 6.123542 5.110279 5.112433 4.808312 11.351979 18 C 6.363747 5.765510 5.467853 5.079992 11.220478 19 C 5.578541 5.239544 4.671429 5.041919 11.450250 20 C 4.687421 4.162794 3.462843 4.531838 11.493571 21 C 5.775347 4.322373 3.753823 2.410076 9.955274 22 C 7.085218 5.388958 5.041858 1.300434 8.874885 23 C 9.194638 7.251491 7.177755 2.308168 7.766554 24 C 9.301662 7.561659 7.250200 1.377874 6.863503 25 C 10.628408 8.974013 8.577674 2.459861 5.388406 26 C 11.808490 10.036386 9.746058 3.743068 4.831445 27 C 13.042413 11.337996 10.981149 4.881149 3.508998 28 C 13.212791 11.681956 11.180690 5.072637 2.595990 29 C 12.180105 10.794350 10.188609 4.225120 3.509230 30 C 10.852349 9.419868 8.847128 2.838787 4.832691 31 C 14.573935 13.090493 12.553265 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564645 16.168202 33 H 2.153087 3.226285 2.128824 7.334004 14.511176 34 H 5.897461 4.200923 4.476126 4.095985 11.191068 35 H 7.402264 6.849368 6.548345 5.492585 10.938531 36 H 6.015910 4.868403 4.027417 2.570614 9.722515 37 H 10.054411 8.028788 8.069413 3.351693 7.732164 38 H 11.851320 9.951096 9.796705 4.099393 5.634642 39 H 13.955146 12.179144 11.887654 5.847077 3.488646 40 H 12.498571 11.270184 10.563909 4.858564 3.489129 41 H 10.072761 8.790656 8.116367 2.463715 5.650720 42 H 3.931998 3.305297 2.070177 4.945711 12.132626 43 H 4.146391 2.796511 2.086431 5.127217 12.455705 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058676 3.622934 1.516484 0.000000 15 C 4.630255 4.123147 2.682661 1.560880 0.000000 16 C 5.026573 5.057902 3.890904 2.586400 1.481531 17 C 5.719058 5.739067 4.980646 3.820041 2.454194 18 C 6.263786 5.854445 5.294665 4.365484 2.817868 19 C 5.707059 4.907998 4.480966 3.867357 2.423161 20 C 4.783787 3.852650 3.153200 2.665935 1.471835 21 C 5.472011 4.789839 2.596755 1.469787 1.577284 22 C 6.610817 6.175827 3.881171 2.616053 2.671883 23 C 8.507178 8.406353 6.082098 4.783934 4.869877 24 C 8.797543 8.378420 6.036689 4.829442 4.723290 25 C 10.196595 9.648366 7.316133 6.184786 5.964241 26 C 11.282984 10.873945 8.500935 7.331651 7.179926 27 C 12.574871 12.065498 9.705337 8.582917 8.358567 28 C 12.881694 12.164971 9.877327 8.846302 8.505859 29 C 11.953040 11.092768 8.887786 7.932503 7.518585 30 C 10.587872 9.788093 7.558150 6.561162 6.185733 31 C 14.280691 13.503683 11.239664 10.244335 9.867904 32 H 1.080353 3.137420 4.463948 4.873999 5.392677 33 H 3.152722 1.080371 2.872471 4.071827 4.445255 34 H 5.138995 5.499976 4.171092 2.766607 2.224232 35 H 7.326282 6.901980 6.326201 5.358623 3.800606 36 H 5.939904 4.879439 2.758618 2.181524 2.210483 37 H 9.280007 9.329197 7.023241 5.722630 5.843323 38 H 11.212588 10.991859 8.604113 7.386368 7.348660 39 H 13.428758 13.007791 10.623962 9.478302 9.295953 40 H 12.381847 11.370865 9.270656 8.414845 7.923505 41 H 9.910545 8.973180 6.840459 5.934972 5.484281 42 H 4.145062 2.665479 1.087030 2.177596 2.911982 43 H 3.901818 3.166321 1.093321 2.117278 3.552908 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758799 2.369145 1.346057 0.000000 20 C 2.442441 2.733731 2.358454 1.332723 0.000000 21 C 2.635684 3.734905 4.063559 3.637929 2.650374 22 C 3.088567 4.138865 4.660625 4.591132 3.875183 23 C 4.716139 5.576490 6.321715 6.624430 6.135228 24 C 4.820848 5.567732 6.005724 6.185711 5.770217 25 C 6.076377 6.648143 6.898153 7.102440 6.836195 26 C 7.140161 7.693563 8.057470 8.377668 8.136427 27 C 8.348466 8.798852 9.029534 9.349402 9.199767 28 C 8.633473 8.990426 8.995490 9.219163 9.149806 29 C 7.788428 8.125108 7.983367 8.086668 8.024889 30 C 6.478290 6.915284 6.869504 6.946720 6.785754 31 C 9.999490 10.284581 10.206331 10.434180 10.433329 32 H 5.545077 6.156679 6.827328 6.427616 5.617467 33 H 5.554118 6.156259 6.029435 4.912785 3.902663 34 H 1.082993 2.110134 3.400636 3.841542 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477796 4.390890 4.382163 3.706142 2.727278 37 H 5.538448 6.342138 7.176920 7.585786 7.140505 38 H 7.184640 7.807589 8.355301 8.744800 8.444599 39 H 9.206313 9.654303 9.957083 10.338402 10.192649 40 H 8.290610 8.543223 8.221428 8.237826 8.248020 41 H 5.938957 6.356845 6.161852 6.097004 5.930154 42 H 4.315948 5.255400 5.274474 4.259530 2.958183 43 H 4.670288 5.864436 6.283181 5.523945 4.196971 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613842 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100865 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306154 5.207700 4.267531 2.792416 29 C 6.488298 5.517894 4.955752 3.765188 2.422328 30 C 5.126396 4.131513 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621510 5.705479 4.230375 32 H 6.297423 7.325423 9.051922 9.463189 10.891755 33 H 5.004955 6.456879 8.791502 8.601564 9.775760 34 H 2.958482 3.054345 4.257478 4.664551 6.008150 35 H 4.881882 5.286469 6.702408 6.299528 7.006663 36 H 1.085501 2.132697 4.487601 3.914779 4.949091 37 H 4.931515 3.482872 1.080120 2.213062 2.945919 38 H 6.298210 4.843578 2.718597 2.735296 2.162833 39 H 8.231056 6.870101 5.065384 4.654243 3.406311 40 H 6.949407 6.155285 5.899379 4.635143 3.406685 41 H 4.468927 3.733061 4.043133 2.677195 2.147317 42 H 2.751394 4.143584 6.477009 6.201742 7.348517 43 H 3.087603 4.117350 6.093128 6.141664 7.420878 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790843 2.407701 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722571 32 H 11.915165 13.234538 13.615049 12.741032 11.366013 33 H 11.059426 12.181486 12.161606 11.015834 9.766585 34 H 6.925871 8.205599 8.662930 7.960869 6.633951 35 H 8.109367 8.965313 8.854887 7.866342 6.879904 36 H 6.272935 7.337081 7.316472 6.227068 4.935397 37 H 2.908881 4.244457 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409073 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615445 9.730312 9.748853 8.657934 7.388614 43 H 8.523340 9.739250 9.983657 9.070132 7.753151 31 32 33 34 35 31 C 0.000000 32 H 15.027476 0.000000 33 H 13.451904 4.168915 0.000000 34 H 10.059036 5.528199 6.130969 0.000000 35 H 9.979424 7.856910 7.020306 4.186049 0.000000 36 H 8.635654 6.863084 4.858812 3.969498 5.130473 37 H 6.626123 9.746414 9.768511 4.951923 7.499795 38 H 4.586281 11.770455 11.275082 6.809443 8.467409 39 H 2.674206 14.048219 13.162665 8.982780 9.873025 40 H 2.674191 13.215128 11.196209 8.583181 8.042509 41 H 4.599868 10.737697 8.880616 6.245237 6.215671 42 H 11.057482 5.194263 2.568159 4.799964 6.248128 43 H 11.346141 4.809648 3.514650 4.755911 7.299891 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626202 2.241146 0.000000 39 H 8.338184 4.694479 2.459336 0.000000 40 H 6.546314 6.338285 4.959182 4.301983 0.000000 41 H 4.127251 4.792607 4.296595 4.958214 2.482307 42 H 2.485813 7.482480 8.849671 10.701002 8.920964 43 H 3.241992 6.968882 8.559690 10.612500 9.504733 41 42 43 41 H 0.000000 42 H 6.565868 0.000000 43 H 7.118326 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277768 0.0637782 0.0619035 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3979912605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000043 -0.000032 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1790 1299. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000101 -0.000000080 -0.000000969 2 9 0.000000078 0.000001393 -0.000000093 3 9 0.000000215 0.000001300 0.000001089 4 8 0.000000013 0.000001021 -0.000000874 5 1 0.000000152 0.000001238 -0.000000926 6 7 0.000000404 0.000002576 0.000000043 7 7 0.000000269 0.000001927 -0.000000505 8 7 0.000000296 0.000001629 -0.000000151 9 7 -0.000000024 -0.000000757 -0.000000124 10 7 -0.000000478 -0.000003720 0.000000627 11 6 0.000000284 0.000002356 -0.000000334 12 6 0.000000275 0.000001982 0.000000555 13 6 0.000000044 0.000001004 -0.000000024 14 6 0.000000285 0.000000623 -0.000000236 15 6 -0.000000008 0.000000865 0.000000392 16 6 0.000000116 0.000001058 -0.000000116 17 6 0.000000463 0.000001265 0.000000216 18 6 0.000000117 0.000001150 0.000000857 19 6 0.000000340 0.000001274 0.000001083 20 6 0.000000330 0.000001109 0.000000683 21 6 -0.000000114 0.000000293 0.000000058 22 6 -0.000000004 -0.000000194 -0.000000327 23 6 -0.000000228 -0.000000790 -0.000001004 24 6 -0.000000224 -0.000001121 -0.000000385 25 6 -0.000000262 -0.000001593 -0.000000161 26 6 -0.000000337 -0.000001994 -0.000000581 27 6 -0.000000345 -0.000002273 -0.000000269 28 6 -0.000000384 -0.000002766 0.000000199 29 6 -0.000000421 -0.000002385 0.000000854 30 6 -0.000000270 -0.000001810 0.000000419 31 6 -0.000000408 -0.000003303 0.000000297 32 1 0.000000398 0.000002816 -0.000000755 33 1 0.000000318 0.000001872 0.000000773 34 1 0.000000118 0.000001042 -0.000000596 35 1 0.000000240 0.000001179 0.000001093 36 1 0.000000057 0.000000056 0.000000442 37 1 -0.000000257 -0.000001062 -0.000001367 38 1 -0.000000351 -0.000001981 -0.000001082 39 1 -0.000000445 -0.000002882 -0.000000707 40 1 -0.000000279 -0.000002442 0.000001077 41 1 -0.000000145 -0.000001428 0.000000674 42 1 0.000000138 0.000000816 0.000000464 43 1 0.000000136 0.000000741 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000050 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 3.09D-11 DEPred=-2.72D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.60745940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57590 0.42410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 0.00000 0.00000 0.00000 0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94964 -0.00000 -0.00000 0.00001 0.00000 2.94964 R22 2.77749 0.00000 0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 0.00000 0.00000 -0.00000 -0.00000 2.78136 R25 2.98064 0.00000 -0.00000 -0.00000 -0.00000 2.98063 R26 2.54473 -0.00000 -0.00000 0.00000 0.00000 2.54473 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 0.00000 -0.00000 -0.00000 2.74580 R29 2.54368 0.00000 -0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 0.00000 2.51848 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00000 0.00000 2.78777 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 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-0.00002 3.06663 D55 -2.48406 -0.00000 0.00000 -0.00002 -0.00001 -2.48407 D56 0.52024 0.00000 0.00000 -0.00001 -0.00001 0.52023 D57 1.22966 -0.00000 0.00000 -0.00003 -0.00002 1.22964 D58 -2.04922 -0.00000 0.00000 -0.00002 -0.00002 -2.04924 D59 -0.20643 -0.00000 0.00000 -0.00001 -0.00001 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00001 -0.00001 -2.55848 D61 2.32195 -0.00000 0.00000 0.00000 0.00000 2.32195 D62 -0.03009 -0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20998 -0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 -0.00000 0.00000 0.00000 -0.02279 D66 2.91643 0.00000 0.00000 -0.00000 0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 0.00000 -0.00001 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 -0.00000 -0.27040 D72 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74660 0.00000 -0.00000 0.00001 0.00001 2.74661 D74 -0.25213 0.00000 -0.00000 0.00001 0.00000 -0.25212 D75 -0.11289 -0.00000 0.00000 -0.00004 -0.00003 -0.11292 D76 3.01547 -0.00000 0.00000 -0.00004 -0.00003 3.01543 D77 1.20666 -0.00000 0.00000 -0.00003 -0.00003 1.20663 D78 -1.94817 -0.00000 0.00000 -0.00003 -0.00003 -1.94820 D79 -2.73017 0.00000 0.00000 -0.00003 -0.00003 -2.73020 D80 0.39818 -0.00000 0.00000 -0.00003 -0.00003 0.39816 D81 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D82 -3.13941 0.00000 -0.00000 0.00000 0.00000 -3.13940 D83 -3.13235 -0.00000 0.00000 -0.00000 0.00000 -3.13235 D84 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D85 -3.05913 0.00000 0.00003 0.00001 0.00003 -3.05910 D86 0.08378 0.00000 0.00003 0.00000 0.00003 0.08381 D87 0.08871 0.00000 0.00003 0.00000 0.00003 0.08875 D88 -3.05156 -0.00000 0.00003 0.00000 0.00003 -3.05153 D89 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D90 0.01191 -0.00000 0.00000 -0.00000 0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00490 D92 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D93 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 -0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.710895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646339 5.301159 7.296634 2 9 0 -1.111851 7.921414 3.842695 3 9 0 3.888668 9.620262 3.883439 4 8 0 3.115074 5.624582 4.903696 5 1 0 3.257118 5.387646 3.965585 6 7 0 5.256354 7.457103 0.950227 7 7 0 4.349501 6.053186 2.457964 8 7 0 4.951252 7.088499 3.082102 9 7 0 2.054182 7.542689 8.479313 10 7 0 -0.390747 9.413267 15.446693 11 6 0 4.555719 6.320179 1.180934 12 6 0 5.483444 7.914716 2.169794 13 6 0 4.939472 7.173640 4.534500 14 6 0 3.539700 6.927061 5.063235 15 6 0 2.419467 8.005469 4.927340 16 6 0 1.063558 7.509377 4.595174 17 6 0 0.117147 8.360197 4.154969 18 6 0 0.345675 9.791520 4.256676 19 6 0 1.633319 10.180030 4.202789 20 6 0 2.658834 9.344519 4.365252 21 6 0 3.075377 7.577886 6.296566 22 6 0 2.296026 6.917895 7.364741 23 6 0 1.008643 5.522742 8.872131 24 6 0 1.323602 6.765065 9.351146 25 6 0 0.953262 7.318337 10.667591 26 6 0 0.296735 6.535731 11.627005 27 6 0 -0.052163 7.069656 12.857116 28 6 0 0.257850 8.404610 13.144282 29 6 0 0.916773 9.196110 12.197398 30 6 0 1.260000 8.651462 10.969017 31 6 0 -0.101455 8.963279 14.419631 32 1 0 4.187694 5.672914 0.398139 33 1 0 6.011190 8.818560 2.437656 34 1 0 0.834432 6.458575 4.722422 35 1 0 -0.485729 10.427496 4.555538 36 1 0 3.702616 8.371876 6.689583 37 1 0 0.444466 4.734117 9.347980 38 1 0 0.058156 5.498460 11.419043 39 1 0 -0.559748 6.460552 13.596406 40 1 0 1.154590 10.228799 12.426617 41 1 0 1.769789 9.255027 10.227721 42 1 0 5.325962 8.148610 4.820317 43 1 0 5.584707 6.391730 4.943939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138389 0.000000 3 F 5.944122 5.281377 0.000000 4 O 2.826294 4.926262 4.195811 0.000000 5 H 3.701077 5.052026 4.280261 0.977940 0.000000 6 N 7.612961 7.009706 3.892756 4.855216 4.167970 7 N 5.593331 5.935834 3.868898 2.772925 1.977161 8 N 5.646177 6.167128 2.860253 2.972004 2.558033 9 N 2.567007 5.627205 5.366909 4.194004 5.144415 10 N 9.353214 11.721706 12.331468 11.738812 12.701511 11 C 6.848699 6.462993 4.317295 4.051946 3.210960 12 C 6.916542 6.804158 2.896339 4.281134 3.816736 13 C 4.688315 6.136470 2.741173 2.421634 2.518680 14 C 3.349096 4.910742 2.960917 1.379207 1.911671 15 C 3.677577 3.695095 2.419884 2.480534 2.911980 16 C 3.537477 2.338462 3.597729 2.802920 3.116060 17 C 4.643942 1.341820 3.985708 4.126954 4.327972 18 C 5.576415 2.406877 3.566712 5.044956 5.287280 19 C 5.777147 3.573090 2.345619 4.841382 5.065563 20 C 5.095774 4.064032 1.349322 3.786293 4.021756 21 C 2.868061 4.865426 3.264341 2.399387 3.203693 22 C 1.743722 5.002548 4.686017 2.898317 3.849625 23 C 1.714043 5.961992 7.069035 4.493984 5.398896 24 C 2.543265 6.132830 6.680384 4.928476 5.885578 25 C 3.989074 7.155948 7.742105 6.384726 7.345216 26 C 4.700821 8.031172 9.076296 7.346844 8.293330 27 C 6.077125 9.116371 10.127321 8.681965 9.635342 28 C 6.764193 9.414302 10.021171 9.154209 10.116628 29 C 6.302412 8.691445 8.839343 8.413467 9.367195 30 C 4.985999 7.546066 7.619310 7.027903 7.980540 31 C 8.197744 10.676046 11.285569 10.585177 11.547824 32 H 7.361109 6.708644 5.274304 4.631727 3.697840 33 H 7.418471 7.315512 2.690374 4.966924 4.657322 34 H 2.936898 2.588790 4.475323 2.435105 2.754832 35 H 6.191821 2.679668 4.498744 6.012901 6.305317 36 H 3.745142 5.611308 3.076935 3.328997 4.065004 37 H 2.444189 6.548981 8.099269 5.260869 6.108051 38 H 4.422161 8.039942 9.404648 7.197944 8.111699 39 H 6.774817 9.877946 11.140642 9.474512 10.415004 40 H 7.130231 9.173031 8.990628 9.035301 9.972284 41 H 4.923371 7.130984 6.698728 6.582945 7.508869 42 H 5.270650 6.515582 2.260379 3.356441 3.554378 43 H 4.715429 6.956764 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613906 6.142409 0.000000 10 N 15.680046 14.229096 13.668380 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811438 15.412547 12 C 1.322241 2.198673 1.340958 7.190847 14.595473 13 C 3.609401 2.432177 1.454939 4.901290 12.349215 14 C 4.488282 2.864764 2.437915 3.775626 11.377427 15 C 4.915899 3.692460 3.264303 3.600571 10.978888 16 C 5.555890 4.181577 4.192934 4.008614 11.112842 17 C 6.123512 5.110279 5.112420 4.808365 11.352090 18 C 6.363715 5.765512 5.467841 5.080049 11.220600 19 C 5.578519 5.239552 4.671422 5.041959 11.450334 20 C 4.687413 4.162809 3.462843 4.531854 11.493607 21 C 5.775343 4.322380 3.753823 2.410076 9.955274 22 C 7.085214 5.388964 5.041857 1.300434 8.874885 23 C 9.194637 7.251499 7.177757 2.308168 7.766553 24 C 9.301660 7.561665 7.250197 1.377874 6.863503 25 C 10.628405 8.974019 8.577668 2.459861 5.388405 26 C 11.808486 10.036388 9.746049 3.743067 4.831445 27 C 13.042410 11.337999 10.981139 4.881148 3.508998 28 C 13.212789 11.681961 11.180682 5.072638 2.595990 29 C 12.180104 10.794358 10.188604 4.225121 3.509229 30 C 10.852349 9.419876 8.847125 2.838789 4.832691 31 C 14.573933 13.090498 12.553255 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564655 16.168220 33 H 2.153088 3.226285 2.128824 7.333988 14.511152 34 H 5.897449 4.200931 4.476122 4.096014 11.191124 35 H 7.402230 6.849369 6.548334 5.492656 10.938690 36 H 6.015905 4.868407 4.027415 2.570607 9.722504 37 H 10.054411 8.028796 8.069416 3.351693 7.732162 38 H 11.851314 9.951095 9.796693 4.099390 5.634642 39 H 13.955142 12.179145 11.887642 5.847075 3.488646 40 H 12.498571 11.270193 10.563905 4.858566 3.489129 41 H 10.072762 8.790666 8.116367 2.463718 5.650720 42 H 3.931999 3.305297 2.070177 4.945699 12.132600 43 H 4.146392 2.796501 2.086430 5.127200 12.455665 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622928 1.516484 0.000000 15 C 4.630263 4.123137 2.682664 1.560883 0.000000 16 C 5.026571 5.057882 3.890901 2.586398 1.481530 17 C 5.719046 5.739035 4.980640 3.820039 2.454193 18 C 6.263774 5.854413 5.294662 4.365485 2.817868 19 C 5.707055 4.907972 4.480966 3.867359 2.423163 20 C 4.783794 3.852636 3.153200 2.665936 1.471835 21 C 5.472013 4.789832 2.596756 1.469787 1.577284 22 C 6.610820 6.175821 3.881169 2.616054 2.671886 23 C 8.507183 8.406349 6.082098 4.783936 4.869879 24 C 8.797548 8.378412 6.036681 4.829442 4.723301 25 C 10.196601 9.648356 7.316120 6.184785 5.964259 26 C 11.282988 10.873933 8.500916 7.331647 7.179947 27 C 12.574876 12.065485 9.705317 8.582913 8.358591 28 C 12.881701 12.164959 9.877309 8.846300 8.505883 29 C 11.953049 11.092759 8.887772 7.932503 7.518607 30 C 10.587880 9.788085 7.558140 6.561162 6.185752 31 C 14.280698 13.503670 11.239643 10.244332 9.867930 32 H 1.080353 3.137420 4.463948 4.874003 5.392690 33 H 3.152722 1.080371 2.872472 4.071818 4.445236 34 H 5.138995 5.499961 4.171089 2.766606 2.224232 35 H 7.326268 6.901947 6.326201 5.358627 3.800607 36 H 5.939904 4.879431 2.758617 2.181523 2.210481 37 H 9.280013 9.329195 7.023243 5.722632 5.843324 38 H 11.212590 10.991845 8.604092 7.386362 7.348679 39 H 13.428762 13.007776 10.623938 9.478297 9.295977 40 H 12.381857 11.370857 9.270644 8.414845 7.923526 41 H 9.910554 8.973174 6.840455 5.934974 5.484296 42 H 4.145063 2.665480 1.087030 2.177596 2.911986 43 H 3.901813 3.166326 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635687 3.734912 4.063570 3.637937 2.650373 22 C 3.088580 4.138886 4.660649 4.591148 3.875186 23 C 4.716152 5.576515 6.321741 6.624447 6.135232 24 C 4.820880 5.567785 6.005780 6.185748 5.770231 25 C 6.076422 6.648217 6.898233 7.102494 6.836217 26 C 7.140214 7.693650 8.057562 8.377730 8.136453 27 C 8.348525 8.798950 9.029639 9.349473 9.199797 28 C 8.633531 8.990524 8.995598 9.219237 9.149838 29 C 7.788480 8.125196 7.983466 8.086736 8.024918 30 C 6.478334 6.915359 6.869588 6.946778 6.785778 31 C 9.999552 10.284687 10.206447 10.434260 10.433364 32 H 5.545082 6.156673 6.827323 6.427619 5.617480 33 H 5.554090 6.156217 6.029390 4.912744 3.902634 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477799 4.390899 4.382178 3.706151 2.727276 37 H 5.538457 6.342157 7.176940 7.585798 7.140506 38 H 7.184692 7.807675 8.355389 8.744858 8.444624 39 H 9.206375 9.654407 9.957193 10.338477 10.192681 40 H 8.290660 8.543309 8.221526 8.237894 8.248049 41 H 5.938993 6.356906 6.161923 6.097053 5.930173 42 H 4.315947 5.255399 5.274477 4.259533 2.958185 43 H 4.670285 5.864431 6.283181 5.523947 4.196973 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424053 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100863 4.723359 3.020314 2.507307 1.401420 27 C 7.285645 5.975216 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207699 4.267531 2.792416 29 C 6.488300 5.517896 4.955751 3.765188 2.422328 30 C 5.126398 4.131514 3.774784 2.485970 1.400774 31 C 8.831521 7.726771 6.621508 5.705478 4.230375 32 H 6.297428 7.325430 9.051931 9.463199 10.891768 33 H 5.004943 6.456867 8.791493 8.601550 9.775742 34 H 2.958483 3.054354 4.257489 4.664580 6.008189 35 H 4.881898 5.286500 6.702442 6.299598 7.006765 36 H 1.085501 2.132696 4.487601 3.914774 4.949084 37 H 4.931516 3.482873 1.080120 2.213062 2.945919 38 H 6.298206 4.843576 2.718598 2.735296 2.162833 39 H 8.231053 6.870099 5.065384 4.654243 3.406311 40 H 6.949410 6.155287 5.899377 4.635143 3.406685 41 H 4.468930 3.733064 4.043132 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201733 7.348501 43 H 3.087605 4.117348 6.093126 6.141650 7.420854 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915178 13.234553 13.615065 12.741049 11.366028 33 H 11.059406 12.181464 12.161584 11.015815 9.766568 34 H 6.925918 8.205651 8.662980 7.960913 6.633989 35 H 8.109484 8.965449 8.855027 7.866470 6.880013 36 H 6.272925 7.337070 7.316463 6.227062 4.935392 37 H 2.908882 4.244457 5.283867 5.315227 4.317227 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615423 9.730288 9.748831 8.657917 7.388601 43 H 8.523307 9.739212 9.983623 9.070105 7.753131 31 32 33 34 35 31 C 0.000000 32 H 15.027493 0.000000 33 H 13.451881 4.168915 0.000000 34 H 10.059090 5.528206 6.130947 0.000000 35 H 9.979576 7.856901 7.020260 4.186049 0.000000 36 H 8.635644 6.863087 4.858799 3.969499 5.130493 37 H 6.626122 9.746423 9.768504 4.951931 7.499822 38 H 4.586281 11.770465 11.275060 6.809490 8.467521 39 H 2.674206 14.048233 13.162642 8.982836 9.873167 40 H 2.674191 13.215147 11.196191 8.583223 8.042637 41 H 4.599868 10.737712 8.880602 6.245266 6.215762 42 H 11.057458 5.194264 2.568160 4.799963 6.248134 43 H 11.346102 4.809640 3.514662 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626190 2.241151 0.000000 39 H 8.338172 4.694480 2.459337 0.000000 40 H 6.546309 6.338282 4.959182 4.301983 0.000000 41 H 4.127250 4.792604 4.296595 4.958213 2.482307 42 H 2.485811 7.482480 8.849647 10.700975 8.920949 43 H 3.241993 6.968884 8.559654 10.612457 9.504710 41 42 43 41 H 0.000000 42 H 6.565861 0.000000 43 H 7.118315 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277750 0.0637779 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3964387139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000059 0.000037 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2716. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1962 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2338 1821. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000211 -0.000001063 2 9 0.000000453 0.000001553 -0.000000020 3 9 0.000000343 0.000001256 0.000000916 4 8 0.000000098 0.000000734 -0.000000728 5 1 0.000000108 0.000001296 -0.000000875 6 7 0.000000366 0.000002507 0.000000185 7 7 0.000000225 0.000001958 -0.000000548 8 7 0.000000136 0.000001548 0.000000072 9 7 -0.000000169 -0.000000533 0.000000044 10 7 -0.000000541 -0.000003690 0.000000612 11 6 0.000000354 0.000002502 -0.000000454 12 6 0.000000393 0.000002009 0.000000261 13 6 0.000000224 0.000000930 0.000000017 14 6 -0.000000037 0.000000886 -0.000000218 15 6 0.000000484 0.000000860 0.000000066 16 6 0.000000120 0.000001067 -0.000000130 17 6 -0.000000222 0.000001374 0.000000172 18 6 0.000000391 0.000001273 0.000000896 19 6 0.000000085 0.000001101 0.000001153 20 6 0.000000080 0.000001167 0.000000918 21 6 0.000000138 0.000000206 -0.000000012 22 6 -0.000000070 -0.000000249 -0.000000285 23 6 -0.000000146 -0.000000903 -0.000000996 24 6 -0.000000208 -0.000001111 -0.000000465 25 6 -0.000000257 -0.000001661 -0.000000196 26 6 -0.000000380 -0.000002081 -0.000000564 27 6 -0.000000487 -0.000002904 -0.000000523 28 6 -0.000000380 -0.000002675 0.000000229 29 6 -0.000000130 -0.000002183 0.000000375 30 6 -0.000000162 -0.000001671 0.000000420 31 6 -0.000000495 -0.000003144 0.000000733 32 1 0.000000317 0.000002831 -0.000000696 33 1 0.000000363 0.000001866 0.000000811 34 1 0.000000102 0.000000925 -0.000000571 35 1 0.000000274 0.000001053 0.000001076 36 1 0.000000029 0.000000037 0.000000456 37 1 -0.000000217 -0.000000970 -0.000001389 38 1 -0.000000369 -0.000001873 -0.000001050 39 1 -0.000000512 -0.000002864 -0.000000654 40 1 -0.000000271 -0.000002373 0.000001132 41 1 -0.000000169 -0.000001484 0.000000757 42 1 0.000000172 0.000000834 0.000000448 43 1 0.000000042 0.000000808 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000076 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= -1.18D-11 DEPred=-1.71D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.04254649D-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: 0.25970 0.74030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 -0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49867 -0.00000 -0.00000 0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 0.00000 -0.00000 2.94964 R22 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R23 2.79969 0.00000 0.00000 -0.00000 0.00000 2.79969 R24 2.78136 -0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 0.00000 -0.00000 0.00000 2.98063 R26 2.54473 0.00000 -0.00000 0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 -0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51848 0.00000 -0.00000 0.00000 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0.00001 3.06664 D55 -2.48407 0.00000 0.00001 -0.00000 0.00001 -2.48407 D56 0.52023 -0.00000 0.00001 -0.00000 0.00000 0.52024 D57 1.22964 0.00000 0.00002 -0.00001 0.00001 1.22965 D58 -2.04924 0.00000 0.00001 -0.00000 0.00001 -2.04923 D59 -0.20644 0.00000 0.00001 -0.00000 0.00000 -0.20644 D60 -2.55848 0.00000 0.00001 -0.00000 0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 0.00000 -0.00000 2.32195 D62 -0.03008 -0.00000 -0.00000 0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 0.00000 -0.20998 D65 -0.02279 -0.00000 -0.00000 0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 -0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 -0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 -0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 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0.01191 D91 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 -0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.035614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646374 5.301145 7.296644 2 9 0 -1.111857 7.921414 3.842740 3 9 0 3.888662 9.620259 3.883426 4 8 0 3.115084 5.624579 4.903695 5 1 0 3.257118 5.387646 3.965582 6 7 0 5.256343 7.457107 0.950216 7 7 0 4.349487 6.053193 2.457954 8 7 0 4.951249 7.088501 3.082091 9 7 0 2.054192 7.542686 8.479312 10 7 0 -0.390785 9.413284 15.446670 11 6 0 4.555701 6.320187 1.180924 12 6 0 5.483442 7.914716 2.169781 13 6 0 4.939476 7.173641 4.534489 14 6 0 3.539708 6.927058 5.063233 15 6 0 2.419474 8.005465 4.927346 16 6 0 1.063561 7.509373 4.595192 17 6 0 0.117145 8.360195 4.155003 18 6 0 0.345674 9.791518 4.256714 19 6 0 1.633317 10.180027 4.202813 20 6 0 2.658834 9.344517 4.365258 21 6 0 3.075392 7.577881 6.296567 22 6 0 2.296045 6.917888 7.364744 23 6 0 1.008673 5.522730 8.872138 24 6 0 1.323616 6.765059 9.351146 25 6 0 0.953265 7.318336 10.667586 26 6 0 0.296714 6.535738 11.626992 27 6 0 -0.052193 7.069667 12.857098 28 6 0 0.257832 8.404618 13.144269 29 6 0 0.916778 9.196109 12.197393 30 6 0 1.260015 8.651457 10.969016 31 6 0 -0.101483 8.963292 14.419612 32 1 0 4.187668 5.672925 0.398130 33 1 0 6.011195 8.818556 2.437643 34 1 0 0.834437 6.458571 4.722437 35 1 0 -0.485726 10.427493 4.555590 36 1 0 3.702632 8.371870 6.689583 37 1 0 0.444504 4.734101 9.347991 38 1 0 0.058124 5.498471 11.419026 39 1 0 -0.559796 6.460570 13.596382 40 1 0 1.154604 10.228797 12.426615 41 1 0 1.769821 9.255016 10.227727 42 1 0 5.325966 8.148611 4.820305 43 1 0 5.584716 6.391732 4.943924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944128 5.281374 0.000000 4 O 2.826291 4.926267 4.195811 0.000000 5 H 3.701075 5.052031 4.280258 0.977940 0.000000 6 N 7.612962 7.009725 3.892750 4.855218 4.167972 7 N 5.593327 5.935837 3.868887 2.772924 1.977160 8 N 5.646175 6.167137 2.860249 2.972004 2.558034 9 N 2.567007 5.627175 5.366913 4.194004 5.144414 10 N 9.353215 11.721639 12.331468 11.738813 12.701510 11 C 6.848698 6.463003 4.317284 4.051946 3.210960 12 C 6.916542 6.804175 2.896339 4.281136 3.816739 13 C 4.688311 6.136474 2.741174 2.421634 2.518682 14 C 3.349094 4.910744 2.960919 1.379207 1.911670 15 C 3.677581 3.695095 2.419885 2.480534 2.911977 16 C 3.537483 2.338462 3.597728 2.802922 3.116060 17 C 4.643947 1.341820 3.985706 4.126958 4.327975 18 C 5.576419 2.406877 3.566712 5.044958 5.287282 19 C 5.777149 3.573089 2.345619 4.841382 5.065563 20 C 5.095778 4.064032 1.349322 3.786294 4.021755 21 C 2.868061 4.865423 3.264348 2.399387 3.203692 22 C 1.743723 5.002536 4.686023 2.898316 3.849624 23 C 1.714043 5.961977 7.069040 4.493983 5.398893 24 C 2.543265 6.132799 6.680388 4.928476 5.885576 25 C 3.989074 7.155904 7.742108 6.384726 7.345214 26 C 4.700821 8.031112 9.076297 7.346846 8.293330 27 C 6.077126 9.116305 10.127322 8.681967 9.635341 28 C 6.764193 9.414243 10.021173 9.154210 10.116626 29 C 6.302412 8.691399 8.839346 8.413466 9.367193 30 C 4.985999 7.546029 7.619314 7.027902 7.980538 31 C 8.197744 10.675982 11.285569 10.585178 11.547823 32 H 7.361107 6.708651 5.274291 4.631726 3.697840 33 H 7.418473 7.315534 2.690384 4.966927 4.657325 34 H 2.936906 2.588791 4.475321 2.435107 2.754831 35 H 6.191823 2.679668 4.498744 6.012902 6.305319 36 H 3.745140 5.611304 3.076946 3.328997 4.065004 37 H 2.444188 6.548970 8.099273 5.260867 6.108048 38 H 4.422162 8.039877 9.404649 7.197948 8.111701 39 H 6.774817 9.877872 11.140642 9.474515 10.415004 40 H 7.130231 9.172991 8.990632 9.035299 9.972281 41 H 4.923371 7.130962 6.698734 6.582942 7.508866 42 H 5.270647 6.515583 2.260383 3.356441 3.554379 43 H 4.715422 6.956768 3.797979 2.586354 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182200 6.613904 6.142412 0.000000 10 N 15.680047 14.229094 13.668385 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412543 12 C 1.322241 2.198673 1.340958 7.190852 14.595479 13 C 3.609401 2.432177 1.454939 4.901295 12.349226 14 C 4.488284 2.864761 2.437915 3.775627 11.377428 15 C 4.915901 3.692453 3.264302 3.600564 10.978875 16 C 5.555898 4.181574 4.192937 4.008597 11.112811 17 C 6.123527 5.110280 5.112427 4.808339 11.352037 18 C 6.363731 5.765512 5.467848 5.080021 11.220541 19 C 5.578530 5.239549 4.671426 5.041939 11.450293 20 C 4.687417 4.162803 3.462844 4.531846 11.493589 21 C 5.775345 4.322376 3.753823 2.410076 9.955273 22 C 7.085216 5.388961 5.041858 1.300434 8.874885 23 C 9.194638 7.251495 7.177756 2.308168 7.766554 24 C 9.301661 7.561663 7.250199 1.377874 6.863503 25 C 10.628407 8.974016 8.577671 2.459861 5.388406 26 C 11.808488 10.036388 9.746054 3.743068 4.831445 27 C 13.042412 11.337998 10.981145 4.881149 3.508998 28 C 13.212790 11.681958 11.180686 5.072637 2.595990 29 C 12.180104 10.794354 10.188606 4.225120 3.509229 30 C 10.852349 9.419872 8.847125 2.838788 4.832691 31 C 14.573934 13.090496 12.553260 6.477053 1.158031 32 H 2.151782 2.100873 3.128987 8.564650 16.168212 33 H 2.153088 3.226285 2.128824 7.333996 14.511163 34 H 5.897455 4.200927 4.476124 4.096000 11.191098 35 H 7.402248 6.849369 6.548340 5.492621 10.938613 36 H 6.015908 4.868405 4.027416 2.570610 9.722509 37 H 10.054411 8.028792 8.069414 3.351693 7.732164 38 H 11.851318 9.951097 9.796701 4.099392 5.634642 39 H 13.955145 12.179145 11.887650 5.847076 3.488646 40 H 12.498570 11.270188 10.563905 4.858564 3.489129 41 H 10.072761 8.790660 8.116365 2.463716 5.650720 42 H 3.931999 3.305297 2.070177 4.945705 12.132612 43 H 4.146391 2.796506 2.086430 5.127208 12.455683 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537111 0.000000 14 C 4.058677 3.622931 1.516484 0.000000 15 C 4.630260 4.123142 2.682663 1.560881 0.000000 16 C 5.026573 5.057892 3.890902 2.586399 1.481530 17 C 5.719053 5.739051 4.980643 3.820040 2.454194 18 C 6.263781 5.854429 5.294663 4.365485 2.817868 19 C 5.707058 4.907985 4.480966 3.867358 2.423162 20 C 4.783792 3.852643 3.153200 2.665936 1.471835 21 C 5.472012 4.789835 2.596755 1.469787 1.577284 22 C 6.610818 6.175824 3.881170 2.616054 2.671884 23 C 8.507180 8.406351 6.082098 4.783935 4.869878 24 C 8.797546 8.378416 6.036685 4.829442 4.723295 25 C 10.196598 9.648361 7.316126 6.184785 5.964250 26 C 11.282986 10.873940 8.500927 7.331650 7.179935 27 C 12.574874 12.065492 9.705328 8.582915 8.358578 28 C 12.881698 12.164965 9.877317 8.846301 8.505871 29 C 11.953045 11.092762 8.887776 7.932503 7.518598 30 C 10.587876 9.788088 7.558143 6.561161 6.185744 31 C 14.280695 13.503676 11.239652 10.244333 9.867917 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080371 2.872472 4.071822 4.445245 34 H 5.138995 5.499968 4.171090 2.766607 2.224232 35 H 7.326276 6.901964 6.326201 5.358625 3.800606 36 H 5.939904 4.879435 2.758617 2.181523 2.210482 37 H 9.280010 9.329196 7.023242 5.722631 5.843323 38 H 11.212589 10.991854 8.604106 7.386366 7.348667 39 H 13.428760 13.007784 10.623952 9.478300 9.295963 40 H 12.381852 11.370859 9.270646 8.414844 7.923518 41 H 9.910550 8.973175 6.840453 5.934972 5.484292 42 H 4.145062 2.665479 1.087030 2.177596 2.911984 43 H 3.901815 3.166323 1.093322 2.117278 3.552909 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635685 3.734909 4.063564 3.637933 2.650373 22 C 3.088574 4.138876 4.660638 4.591140 3.875185 23 C 4.716146 5.576504 6.321728 6.624439 6.135230 24 C 4.820865 5.567759 6.005752 6.185730 5.770224 25 C 6.076400 6.648181 6.898194 7.102468 6.836207 26 C 7.140185 7.693602 8.057512 8.377696 8.136439 27 C 8.348494 8.798898 9.029583 9.349435 9.199780 28 C 8.633503 8.990476 8.995545 9.219201 9.149822 29 C 7.788458 8.125158 7.983423 8.086707 8.024906 30 C 6.478317 6.915328 6.869553 6.946754 6.785768 31 C 9.999522 10.284636 10.206390 10.434221 10.433347 32 H 5.545080 6.156677 6.827327 6.427619 5.617475 33 H 5.554103 6.156237 6.029412 4.912764 3.902648 34 H 1.082993 2.110134 3.400636 3.841543 3.432883 35 H 3.304130 2.190352 1.088585 2.162414 3.331265 36 H 3.477797 4.390895 4.382171 3.706147 2.727277 37 H 5.538453 6.342149 7.176931 7.585792 7.140506 38 H 7.184661 7.807624 8.355337 8.744823 8.444608 39 H 9.206340 9.654349 9.957132 10.338435 10.192663 40 H 8.290642 8.543276 8.221487 8.237867 8.248038 41 H 5.938983 6.356887 6.161900 6.097037 5.930168 42 H 4.315947 5.255399 5.274475 4.259531 2.958184 43 H 4.670287 5.864434 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723360 3.020314 2.507308 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131513 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297426 7.325427 9.051927 9.463195 10.891762 33 H 5.004949 6.456873 8.791498 8.601557 9.775751 34 H 2.958482 3.054350 4.257484 4.664566 6.008171 35 H 4.881890 5.286484 6.702425 6.299563 7.006714 36 H 1.085501 2.132697 4.487601 3.914777 4.949088 37 H 4.931515 3.482873 1.080120 2.213062 2.945920 38 H 6.298209 4.843578 2.718598 2.735296 2.162833 39 H 8.231055 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733062 4.043133 2.677195 2.147317 42 H 2.751394 4.143582 6.477008 6.201737 7.348509 43 H 3.087604 4.117349 6.093127 6.141657 7.420865 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455467 3.722570 32 H 11.915172 13.234546 13.615058 12.741042 11.366022 33 H 11.059417 12.181476 12.161594 11.015823 9.766575 34 H 6.925892 8.205624 8.662957 7.960895 6.633974 35 H 8.109420 8.965376 8.854959 7.866414 6.879967 36 H 6.272931 7.337076 7.316467 6.227063 4.935393 37 H 2.908881 4.244457 5.283869 5.315229 4.317229 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084066 2.156906 3.408903 3.874886 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615436 9.730302 9.748841 8.657922 7.388604 43 H 8.523327 9.739233 9.983639 9.070115 7.753137 31 32 33 34 35 31 C 0.000000 32 H 15.027485 0.000000 33 H 13.451892 4.168915 0.000000 34 H 10.059065 5.528203 6.130957 0.000000 35 H 9.979502 7.856908 7.020283 4.186049 0.000000 36 H 8.635649 6.863086 4.858805 3.969499 5.130483 37 H 6.626123 9.746419 9.768508 4.951928 7.499809 38 H 4.586281 11.770460 11.275073 6.809461 8.467454 39 H 2.674206 14.048226 13.162655 8.982805 9.873088 40 H 2.674191 13.215139 11.196197 8.583208 8.042586 41 H 4.599868 10.737706 8.880606 6.245259 6.215732 42 H 11.057469 5.194264 2.568160 4.799963 6.248131 43 H 11.346120 4.809644 3.514656 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626198 2.241147 0.000000 39 H 8.338179 4.694480 2.459336 0.000000 40 H 6.546309 6.338285 4.959182 4.301983 0.000000 41 H 4.127247 4.792606 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849663 10.700991 8.920952 43 H 3.241992 6.968883 8.559678 10.612482 9.504715 41 42 43 41 H 0.000000 42 H 6.565860 0.000000 43 H 7.118313 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277758 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3971408752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000036 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3070 1127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2228 2135. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000082 -0.000000111 -0.000001106 2 9 0.000000108 0.000001449 -0.000000121 3 9 0.000000232 0.000001287 0.000001022 4 8 0.000000058 0.000000799 -0.000000775 5 1 0.000000141 0.000001271 -0.000000905 6 7 0.000000390 0.000002566 0.000000216 7 7 0.000000242 0.000001817 -0.000000558 8 7 0.000000232 0.000001691 -0.000000011 9 7 -0.000000048 -0.000000723 -0.000000045 10 7 -0.000000474 -0.000003707 0.000000668 11 6 0.000000336 0.000002433 -0.000000439 12 6 0.000000325 0.000002044 0.000000323 13 6 0.000000210 0.000000964 -0.000000007 14 6 0.000000064 0.000000824 -0.000000213 15 6 -0.000000023 0.000000849 0.000000136 16 6 0.000000211 0.000001064 -0.000000048 17 6 0.000000352 0.000001137 0.000000296 18 6 0.000000138 0.000001243 0.000000826 19 6 0.000000347 0.000001328 0.000001073 20 6 0.000000329 0.000001023 0.000000851 21 6 0.000000008 0.000000232 0.000000110 22 6 -0.000000065 -0.000000201 -0.000000285 23 6 -0.000000208 -0.000000849 -0.000000999 24 6 -0.000000180 -0.000001002 -0.000000386 25 6 -0.000000257 -0.000001643 -0.000000227 26 6 -0.000000338 -0.000002044 -0.000000587 27 6 -0.000000391 -0.000002583 -0.000000369 28 6 -0.000000372 -0.000002676 0.000000253 29 6 -0.000000298 -0.000002311 0.000000613 30 6 -0.000000244 -0.000001734 0.000000417 31 6 -0.000000469 -0.000003250 0.000000425 32 1 0.000000375 0.000002812 -0.000000705 33 1 0.000000302 0.000001841 0.000000789 34 1 0.000000120 0.000001095 -0.000000588 35 1 0.000000205 0.000001149 0.000001069 36 1 0.000000041 0.000000040 0.000000434 37 1 -0.000000262 -0.000001032 -0.000001364 38 1 -0.000000357 -0.000001935 -0.000001061 39 1 -0.000000463 -0.000002888 -0.000000669 40 1 -0.000000280 -0.000002405 0.000001096 41 1 -0.000000181 -0.000001455 0.000000708 42 1 0.000000148 0.000000821 0.000000451 43 1 0.000000078 0.000000767 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000036 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -3.27D-11 DEPred=-3.04D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.37223469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68747 0.31253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53567 0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 -0.00000 0.00000 -0.00000 0.00000 2.94964 R22 2.77749 -0.00000 -0.00000 -0.00000 -0.00000 2.77749 R23 2.79969 -0.00000 -0.00000 -0.00000 -0.00000 2.79969 R24 2.78136 -0.00000 -0.00000 -0.00000 -0.00000 2.78136 R25 2.98063 0.00000 -0.00000 0.00000 0.00000 2.98063 R26 2.54473 -0.00000 0.00000 -0.00000 0.00000 2.54473 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74580 0.00000 -0.00000 0.00000 -0.00000 2.74580 R29 2.54368 0.00000 0.00000 0.00000 0.00000 2.54368 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51848 0.00000 0.00000 0.00000 0.00000 2.51848 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78777 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64830 0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 0.00000 -0.00000 0.00000 2.61847 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64607 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.01191 D91 0.00489 -0.00000 0.00000 -0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D99 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D100 -0.00538 -0.00000 -0.00000 0.00000 -0.00000 -0.00538 D101 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D104 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D106 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.048368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646362 5.301151 7.296640 2 9 0 -1.111855 7.921414 3.842726 3 9 0 3.888664 9.620260 3.883428 4 8 0 3.115082 5.624580 4.903697 5 1 0 3.257120 5.387646 3.965585 6 7 0 5.256345 7.457105 0.950220 7 7 0 4.349492 6.053190 2.457959 8 7 0 4.951250 7.088501 3.082095 9 7 0 2.054189 7.542688 8.479313 10 7 0 -0.390771 9.413276 15.446679 11 6 0 4.555707 6.320183 1.180928 12 6 0 5.483442 7.914716 2.169785 13 6 0 4.939475 7.173641 4.534493 14 6 0 3.539706 6.927060 5.063234 15 6 0 2.419472 8.005466 4.927344 16 6 0 1.063560 7.509374 4.595187 17 6 0 0.117145 8.360195 4.154992 18 6 0 0.345674 9.791518 4.256701 19 6 0 1.633317 10.180028 4.202804 20 6 0 2.658834 9.344518 4.365255 21 6 0 3.075388 7.577883 6.296567 22 6 0 2.296039 6.917892 7.364743 23 6 0 1.008663 5.522735 8.872134 24 6 0 1.323612 6.765062 9.351146 25 6 0 0.953264 7.318337 10.667588 26 6 0 0.296720 6.535736 11.626996 27 6 0 -0.052184 7.069663 12.857103 28 6 0 0.257838 8.404614 13.144273 29 6 0 0.916777 9.196109 12.197395 30 6 0 1.260011 8.651458 10.969017 31 6 0 -0.101473 8.963286 14.419619 32 1 0 4.187676 5.672920 0.398134 33 1 0 6.011192 8.818558 2.437646 34 1 0 0.834436 6.458573 4.722434 35 1 0 -0.485727 10.427493 4.555571 36 1 0 3.702627 8.371874 6.689583 37 1 0 0.444490 4.734107 9.347986 38 1 0 0.058132 5.498468 11.419030 39 1 0 -0.559782 6.460563 13.596388 40 1 0 1.154602 10.228797 12.426617 41 1 0 1.769812 9.255019 10.227726 42 1 0 5.325965 8.148612 4.820309 43 1 0 5.584714 6.391733 4.943930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944125 5.281375 0.000000 4 O 2.826291 4.926266 4.195811 0.000000 5 H 3.701074 5.052030 4.280259 0.977940 0.000000 6 N 7.612960 7.009718 3.892750 4.855217 4.167972 7 N 5.593327 5.935836 3.868890 2.772924 1.977160 8 N 5.646174 6.167134 2.860250 2.972004 2.558034 9 N 2.567007 5.627184 5.366913 4.194003 5.144413 10 N 9.353215 11.721661 12.331471 11.738812 12.701509 11 C 6.848696 6.462999 4.317286 4.051946 3.210960 12 C 6.916541 6.804169 2.896338 4.281136 3.816738 13 C 4.688312 6.136473 2.741174 2.421634 2.518681 14 C 3.349094 4.910743 2.960918 1.379207 1.911670 15 C 3.677578 3.695095 2.419885 2.480535 2.911978 16 C 3.537479 2.338462 3.597728 2.802922 3.116061 17 C 4.643943 1.341820 3.985707 4.126957 4.327975 18 C 5.576416 2.406877 3.566712 5.044958 5.287282 19 C 5.777147 3.573089 2.345619 4.841383 5.065564 20 C 5.095776 4.064032 1.349322 3.786294 4.021755 21 C 2.868060 4.865424 3.264346 2.399387 3.203692 22 C 1.743722 5.002539 4.686021 2.898316 3.849624 23 C 1.714043 5.961980 7.069038 4.493982 5.398892 24 C 2.543265 6.132808 6.680387 4.928475 5.885575 25 C 3.989074 7.155917 7.742108 6.384725 7.345213 26 C 4.700821 8.031129 9.076298 7.346844 8.293328 27 C 6.077125 9.116325 10.127323 8.681965 9.635340 28 C 6.764193 9.414262 10.021174 9.154209 10.116626 29 C 6.302412 8.691415 8.839347 8.413465 9.367193 30 C 4.985999 7.546041 7.619315 7.027901 7.980538 31 C 8.197744 10.676003 11.285572 10.585177 11.547822 32 H 7.361105 6.708648 5.274294 4.631726 3.697840 33 H 7.418471 7.315526 2.690379 4.966926 4.657324 34 H 2.936901 2.588791 4.475321 2.435107 2.754832 35 H 6.191821 2.679668 4.498744 6.012903 6.305319 36 H 3.745141 5.611305 3.076943 3.328997 4.065004 37 H 2.444188 6.548971 8.099272 5.260866 6.108047 38 H 4.422161 8.039895 9.404649 7.197945 8.111698 39 H 6.774817 9.877895 11.140644 9.474512 10.415002 40 H 7.130231 9.173006 8.990633 9.035299 9.972281 41 H 4.923371 7.130970 6.698734 6.582942 7.508866 42 H 5.270648 6.515582 2.260382 3.356441 3.554379 43 H 4.715424 6.956767 3.797978 2.586353 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613904 6.142410 0.000000 10 N 15.680047 14.229094 13.668383 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412544 12 C 1.322241 2.198673 1.340958 7.190850 14.595478 13 C 3.609401 2.432177 1.454939 4.901293 12.349222 14 C 4.488283 2.864762 2.437915 3.775626 11.377428 15 C 4.915899 3.692455 3.264302 3.600567 10.978880 16 C 5.555894 4.181575 4.192936 4.008602 11.112822 17 C 6.123521 5.110280 5.112424 4.808347 11.352055 18 C 6.363725 5.765512 5.467845 5.080031 11.220563 19 C 5.578525 5.239550 4.671424 5.041947 11.450309 20 C 4.687415 4.162805 3.462843 4.531849 11.493597 21 C 5.775343 4.322377 3.753822 2.410076 9.955274 22 C 7.085215 5.388961 5.041857 1.300434 8.874885 23 C 9.194636 7.251495 7.177755 2.308168 7.766554 24 C 9.301660 7.561662 7.250198 1.377874 6.863503 25 C 10.628406 8.974016 8.577669 2.459861 5.388406 26 C 11.808486 10.036386 9.746052 3.743068 4.831445 27 C 13.042411 11.337997 10.981143 4.881148 3.508998 28 C 13.212789 11.681958 11.180684 5.072638 2.595990 29 C 12.180104 10.794355 10.188605 4.225121 3.509229 30 C 10.852349 9.419873 8.847125 2.838788 4.832691 31 C 14.573933 13.090496 12.553258 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564651 16.168214 33 H 2.153088 3.226285 2.128824 7.333993 14.511160 34 H 5.897452 4.200929 4.476123 4.096003 11.191105 35 H 7.402241 6.849369 6.548338 5.492634 10.938642 36 H 6.015907 4.868405 4.027415 2.570609 9.722508 37 H 10.054409 8.028792 8.069414 3.351693 7.732163 38 H 11.851315 9.951095 9.796698 4.099392 5.634642 39 H 13.955143 12.179144 11.887647 5.847076 3.488646 40 H 12.498571 11.270189 10.563905 4.858565 3.489129 41 H 10.072762 8.790662 8.116365 2.463716 5.650720 42 H 3.931999 3.305297 2.070177 4.945703 12.132609 43 H 4.146392 2.796504 2.086430 5.127206 12.455677 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058676 3.622930 1.516484 0.000000 15 C 4.630260 4.123139 2.682663 1.560882 0.000000 16 C 5.026572 5.057888 3.890902 2.586399 1.481530 17 C 5.719050 5.739045 4.980642 3.820040 2.454194 18 C 6.263778 5.854422 5.294663 4.365485 2.817868 19 C 5.707057 4.907980 4.480966 3.867358 2.423162 20 C 4.783792 3.852640 3.153200 2.665936 1.471835 21 C 5.472012 4.789834 2.596755 1.469787 1.577284 22 C 6.610818 6.175822 3.881169 2.616053 2.671885 23 C 8.507179 8.406349 6.082098 4.783935 4.869878 24 C 8.797546 8.378414 6.036684 4.829441 4.723297 25 C 10.196598 9.648359 7.316124 6.184785 5.964253 26 C 11.282985 10.873937 8.500923 7.331648 7.179939 27 C 12.574874 12.065490 9.705324 8.582914 8.358582 28 C 12.881699 12.164963 9.877314 8.846300 8.505875 29 C 11.953046 11.092761 8.887775 7.932503 7.518602 30 C 10.587877 9.788087 7.558142 6.561161 6.185748 31 C 14.280696 13.503674 11.239649 10.244333 9.867922 32 H 1.080353 3.137420 4.463948 4.874001 5.392685 33 H 3.152722 1.080370 2.872472 4.071820 4.445241 34 H 5.138995 5.499966 4.171090 2.766607 2.224232 35 H 7.326273 6.901957 6.326201 5.358626 3.800607 36 H 5.939904 4.879433 2.758617 2.181523 2.210482 37 H 9.280009 9.329194 7.023242 5.722631 5.843323 38 H 11.212587 10.991850 8.604101 7.386364 7.348670 39 H 13.428760 13.007781 10.623947 9.478299 9.295968 40 H 12.381854 11.370859 9.270646 8.414845 7.923522 41 H 9.910551 8.973175 6.840453 5.934973 5.484295 42 H 4.145062 2.665480 1.087030 2.177596 2.911984 43 H 3.901814 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758800 2.369146 1.346057 0.000000 20 C 2.442441 2.733731 2.358453 1.332724 0.000000 21 C 2.635685 3.734910 4.063566 3.637934 2.650373 22 C 3.088575 4.138879 4.660641 4.591143 3.875185 23 C 4.716146 5.576505 6.321732 6.624441 6.135230 24 C 4.820868 5.567766 6.005761 6.185736 5.770226 25 C 6.076406 6.648192 6.898207 7.102477 6.836210 26 C 7.140193 7.693616 8.057528 8.377707 8.136443 27 C 8.348503 8.798914 9.029602 9.349448 9.199786 28 C 8.633512 8.990492 8.995564 9.219214 9.149829 29 C 7.788465 8.125171 7.983439 8.086719 8.024911 30 C 6.478323 6.915339 6.869566 6.946764 6.785773 31 C 9.999532 10.284653 10.206411 10.434236 10.433354 32 H 5.545080 6.156676 6.827325 6.427619 5.617476 33 H 5.554098 6.156230 6.029403 4.912756 3.902642 34 H 1.082993 2.110134 3.400636 3.841544 3.432883 35 H 3.304131 2.190352 1.088585 2.162414 3.331265 36 H 3.477798 4.390896 4.382173 3.706148 2.727277 37 H 5.538452 6.342149 7.176932 7.585793 7.140505 38 H 7.184669 7.807638 8.355353 8.744834 8.444613 39 H 9.206350 9.654366 9.957152 10.338449 10.192669 40 H 8.290648 8.543288 8.221503 8.237879 8.248044 41 H 5.938987 6.356895 6.161910 6.097045 5.930171 42 H 4.315948 5.255399 5.274476 4.259532 2.958184 43 H 4.670287 5.864433 6.283181 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020314 2.507307 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297426 7.325427 9.051926 9.463194 10.891762 33 H 5.004947 6.456870 8.791495 8.601554 9.775748 34 H 2.958482 3.054350 4.257483 4.664569 6.008175 35 H 4.881893 5.286490 6.702430 6.299575 7.006732 36 H 1.085501 2.132696 4.487601 3.914776 4.949087 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298208 4.843577 2.718598 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406311 40 H 6.949409 6.155286 5.899378 4.635143 3.406685 41 H 4.468929 3.733062 4.043133 2.677195 2.147317 42 H 2.751394 4.143582 6.477007 6.201736 7.348507 43 H 3.087604 4.117348 6.093127 6.141654 7.420861 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416019 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915172 13.234546 13.615059 12.741044 11.366023 33 H 11.059413 12.181472 12.161591 11.015821 9.766573 34 H 6.925898 8.205631 8.662963 7.960900 6.633978 35 H 8.109441 8.965401 8.854984 7.866435 6.879985 36 H 6.272930 7.337075 7.316466 6.227063 4.935392 37 H 2.908881 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385563 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615432 9.730298 9.748838 8.657921 7.388603 43 H 8.523320 9.739226 9.983633 9.070111 7.753135 31 32 33 34 35 31 C 0.000000 32 H 15.027487 0.000000 33 H 13.451889 4.168915 0.000000 34 H 10.059072 5.528204 6.130954 0.000000 35 H 9.979529 7.856905 7.020274 4.186049 0.000000 36 H 8.635648 6.863086 4.858803 3.969499 5.130487 37 H 6.626122 9.746417 9.768506 4.951926 7.499813 38 H 4.586281 11.770459 11.275069 6.809468 8.467475 39 H 2.674206 14.048226 13.162651 8.982812 9.873115 40 H 2.674191 13.215141 11.196196 8.583213 8.042607 41 H 4.599868 10.737708 8.880605 6.245261 6.215745 42 H 11.057466 5.194264 2.568160 4.799964 6.248132 43 H 11.346114 4.809642 3.514658 4.755909 7.299893 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626196 2.241148 0.000000 39 H 8.338177 4.694479 2.459336 0.000000 40 H 6.546309 6.338284 4.959182 4.301983 0.000000 41 H 4.127248 4.792605 4.296595 4.958213 2.482307 42 H 2.485812 7.482480 8.849658 10.700986 8.920952 43 H 3.241992 6.968883 8.559670 10.612474 9.504713 41 42 43 41 H 0.000000 42 H 6.565861 0.000000 43 H 7.118313 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277756 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3970312767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= -0.000012 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2483 1721. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000136 -0.000001067 2 9 -0.000000040 0.000001429 -0.000000102 3 9 0.000000155 0.000001301 0.000001030 4 8 0.000000081 0.000000821 -0.000000835 5 1 0.000000112 0.000001276 -0.000000901 6 7 0.000000388 0.000002538 0.000000194 7 7 0.000000169 0.000001866 -0.000000577 8 7 0.000000319 0.000001669 -0.000000027 9 7 -0.000000157 -0.000000786 -0.000000135 10 7 -0.000000533 -0.000003681 0.000000615 11 6 0.000000324 0.000002491 -0.000000457 12 6 0.000000344 0.000001979 0.000000321 13 6 0.000000183 0.000000963 0.000000024 14 6 0.000000040 0.000000855 -0.000000189 15 6 -0.000000155 0.000000825 0.000000131 16 6 0.000000268 0.000001085 -0.000000101 17 6 0.000000581 0.000000998 0.000000320 18 6 0.000000095 0.000001323 0.000000867 19 6 0.000000445 0.000001345 0.000001108 20 6 0.000000362 0.000000969 0.000000745 21 6 0.000000012 0.000000256 0.000000147 22 6 -0.000000015 -0.000000151 -0.000000264 23 6 -0.000000185 -0.000000854 -0.000000937 24 6 -0.000000175 -0.000000922 -0.000000358 25 6 -0.000000244 -0.000001641 -0.000000214 26 6 -0.000000323 -0.000002000 -0.000000649 27 6 -0.000000453 -0.000002614 -0.000000392 28 6 -0.000000368 -0.000002689 0.000000182 29 6 -0.000000254 -0.000002279 0.000000600 30 6 -0.000000216 -0.000001840 0.000000420 31 6 -0.000000446 -0.000003235 0.000000559 32 1 0.000000362 0.000002829 -0.000000703 33 1 0.000000324 0.000001823 0.000000794 34 1 0.000000119 0.000001145 -0.000000615 35 1 0.000000189 0.000001169 0.000001123 36 1 0.000000036 0.000000027 0.000000434 37 1 -0.000000261 -0.000001065 -0.000001354 38 1 -0.000000381 -0.000001926 -0.000001057 39 1 -0.000000505 -0.000002868 -0.000000669 40 1 -0.000000270 -0.000002413 0.000001118 41 1 -0.000000147 -0.000001459 0.000000730 42 1 0.000000150 0.000000822 0.000000446 43 1 0.000000094 0.000000757 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000055 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= -9.09D-12 DEPred=-5.05D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.63168189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28911 0.71089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 0.00000 -0.00000 -0.00000 3.29516 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49867 -0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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-2.48407 0.00000 0.00000 -0.00000 -0.00000 -2.48407 D56 0.52024 0.00000 0.00000 -0.00000 -0.00000 0.52023 D57 1.22965 0.00000 0.00000 -0.00001 -0.00001 1.22964 D58 -2.04923 0.00000 0.00000 -0.00001 -0.00000 -2.04924 D59 -0.20644 -0.00000 0.00000 -0.00000 -0.00000 -0.20644 D60 -2.55847 -0.00000 0.00000 -0.00000 -0.00000 -2.55847 D61 2.32195 -0.00000 -0.00000 0.00000 0.00000 2.32195 D62 -0.03009 0.00000 -0.00000 0.00000 0.00000 -0.03008 D63 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D64 -0.20999 0.00000 0.00000 -0.00000 -0.00000 -0.20999 D65 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D66 2.91643 -0.00000 -0.00000 0.00000 -0.00000 2.91643 D67 -2.83369 -0.00000 0.00000 -0.00000 -0.00000 -2.83370 D68 0.50814 0.00000 0.00000 -0.00000 -0.00000 0.50813 D69 0.50614 0.00000 0.00000 -0.00000 -0.00000 0.50614 D70 -2.43522 0.00000 0.00000 -0.00000 -0.00000 -2.43522 D71 -0.27040 0.00000 -0.00000 0.00000 0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 D73 2.74661 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0.00000 -0.00000 -0.00000 -0.00000 0.00489 D92 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 0.00000 0.00000 -0.00398 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D98 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D99 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13348 D100 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D105 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D106 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.565460D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646358 5.301153 7.296639 2 9 0 -1.111854 7.921406 3.842713 3 9 0 3.888663 9.620261 3.883433 4 8 0 3.115082 5.624581 4.903698 5 1 0 3.257122 5.387646 3.965586 6 7 0 5.256346 7.457107 0.950222 7 7 0 4.349497 6.053190 2.457961 8 7 0 4.951250 7.088503 3.082098 9 7 0 2.054186 7.542689 8.479313 10 7 0 -0.390761 9.413273 15.446685 11 6 0 4.555711 6.320183 1.180931 12 6 0 5.483440 7.914719 2.169788 13 6 0 4.939474 7.173643 4.534496 14 6 0 3.539704 6.927061 5.063235 15 6 0 2.419469 8.005466 4.927342 16 6 0 1.063559 7.509372 4.595183 17 6 0 0.117145 8.360191 4.154982 18 6 0 0.345671 9.791514 4.256687 19 6 0 1.633314 10.180026 4.202795 20 6 0 2.658831 9.344517 4.365253 21 6 0 3.075383 7.577885 6.296567 22 6 0 2.296035 6.917893 7.364743 23 6 0 1.008659 5.522737 8.872135 24 6 0 1.323609 6.765063 9.351146 25 6 0 0.953263 7.318337 10.667589 26 6 0 0.296713 6.535739 11.626995 27 6 0 -0.052188 7.069665 12.857103 28 6 0 0.257843 8.404613 13.144277 29 6 0 0.916788 9.196106 12.197402 30 6 0 1.260019 8.651456 10.969022 31 6 0 -0.101465 8.963284 14.419625 32 1 0 4.187684 5.672918 0.398137 33 1 0 6.011187 8.818563 2.437649 34 1 0 0.834435 6.458571 4.722432 35 1 0 -0.485733 10.427489 4.555552 36 1 0 3.702622 8.371877 6.689583 37 1 0 0.444487 4.734109 9.347986 38 1 0 0.058119 5.498473 11.419026 39 1 0 -0.559790 6.460566 13.596387 40 1 0 1.154619 10.228791 12.426627 41 1 0 1.769825 9.255016 10.227733 42 1 0 5.325963 8.148614 4.820312 43 1 0 5.584712 6.391735 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701075 5.052028 4.280260 0.977940 0.000000 6 N 7.612960 7.009711 3.892752 4.855217 4.167971 7 N 5.593328 5.935833 3.868893 2.772925 1.977161 8 N 5.646175 6.167130 2.860250 2.972004 2.558034 9 N 2.567007 5.627193 5.366910 4.194003 5.144414 10 N 9.353215 11.721681 12.331468 11.738812 12.701510 11 C 6.848697 6.462994 4.317290 4.051947 3.210960 12 C 6.916541 6.804163 2.896337 4.281135 3.816738 13 C 4.688312 6.136471 2.741172 2.421634 2.518681 14 C 3.349094 4.910742 2.960917 1.379207 1.911670 15 C 3.677578 3.695095 2.419884 2.480535 2.911979 16 C 3.537478 2.338462 3.597729 2.802921 3.116060 17 C 4.643944 1.341820 3.985708 4.126956 4.327973 18 C 5.576418 2.406877 3.566712 5.044957 5.287281 19 C 5.777149 3.573090 2.345619 4.841383 5.065563 20 C 5.095775 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264343 2.399387 3.203693 22 C 1.743722 5.002543 4.686018 2.898316 3.849624 23 C 1.714043 5.961986 7.069036 4.493982 5.398893 24 C 2.543265 6.132817 6.680385 4.928475 5.885576 25 C 3.989074 7.155930 7.742105 6.384725 7.345214 26 C 4.700821 8.031138 9.076295 7.346845 8.293329 27 C 6.077125 9.116337 10.127320 8.681965 9.635341 28 C 6.764193 9.414280 10.021172 9.154209 10.116626 29 C 6.302412 8.691437 8.839345 8.413465 9.367193 30 C 4.985999 7.546061 7.619313 7.027901 7.980538 31 C 8.197744 10.676023 11.285569 10.585177 11.547823 32 H 7.361106 6.708644 5.274298 4.631727 3.697840 33 H 7.418470 7.315518 2.690376 4.966925 4.657324 34 H 2.936899 2.588790 4.475322 2.435106 2.754833 35 H 6.191824 2.679668 4.498744 6.012902 6.305318 36 H 3.745141 5.611307 3.076939 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260866 6.108048 38 H 4.422161 8.039898 9.404646 7.197946 8.111699 39 H 6.774817 9.877904 11.140641 9.474513 10.415003 40 H 7.130231 9.173031 8.990632 9.035299 9.972282 41 H 4.923371 7.130993 6.698733 6.582942 7.508867 42 H 5.270648 6.515582 2.260380 3.356441 3.554379 43 H 4.715425 6.956765 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680046 14.229095 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190848 14.595475 13 C 3.609401 2.432177 1.454939 4.901292 12.349220 14 C 4.488282 2.864763 2.437915 3.775626 11.377427 15 C 4.915898 3.692457 3.264302 3.600568 10.978883 16 C 5.555891 4.181575 4.192935 4.008606 11.112830 17 C 6.123515 5.110277 5.112421 4.808355 11.352070 18 C 6.363717 5.765510 5.467842 5.080040 11.220581 19 C 5.578519 5.239549 4.671422 5.041953 11.450321 20 C 4.687412 4.162805 3.462842 4.531851 11.493602 21 C 5.775343 4.322378 3.753822 2.410076 9.955273 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251496 7.177755 2.308168 7.766554 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974017 8.577669 2.459861 5.388406 26 C 11.808486 10.036388 9.746052 3.743068 4.831445 27 C 13.042410 11.337998 10.981142 4.881149 3.508998 28 C 13.212788 11.681959 11.180683 5.072638 2.595990 29 C 12.180103 10.794355 10.188603 4.225120 3.509229 30 C 10.852348 9.419874 8.847123 2.838788 4.832691 31 C 14.573932 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153087 3.226285 2.128824 7.333991 14.511156 34 H 5.897451 4.200930 4.476123 4.096006 11.191112 35 H 7.402232 6.849367 6.548334 5.492646 10.938667 36 H 6.015906 4.868406 4.027415 2.570608 9.722506 37 H 10.054409 8.028793 8.069414 3.351693 7.732163 38 H 11.851315 9.951096 9.796699 4.099392 5.634642 39 H 13.955142 12.179145 11.887647 5.847076 3.488646 40 H 12.498570 11.270190 10.563903 4.858565 3.489129 41 H 10.072761 8.790663 8.116363 2.463716 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132605 43 H 4.146392 2.796502 2.086430 5.127204 12.455672 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682664 1.560882 0.000000 16 C 5.026571 5.057885 3.890901 2.586398 1.481530 17 C 5.719046 5.739039 4.980641 3.820039 2.454193 18 C 6.263773 5.854416 5.294662 4.365485 2.817868 19 C 5.707054 4.907974 4.480966 3.867359 2.423163 20 C 4.783792 3.852636 3.153200 2.665936 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507180 8.406349 6.082097 4.783935 4.869878 24 C 8.797546 8.378413 6.036683 4.829441 4.723298 25 C 10.196599 9.648357 7.316122 6.184785 5.964255 26 C 11.282986 10.873936 8.500923 7.331648 7.179939 27 C 12.574874 12.065488 9.705323 8.582914 8.358584 28 C 12.881699 12.164961 9.877312 8.846300 8.505878 29 C 11.953047 11.092759 8.887772 7.932502 7.518606 30 C 10.587878 9.788085 7.558138 6.561161 6.185752 31 C 14.280696 13.503672 11.239647 10.244332 9.867925 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138995 5.499964 4.171090 2.766606 2.224231 35 H 7.326267 6.901950 6.326202 5.358627 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023242 5.722631 5.843323 38 H 11.212588 10.991850 8.604103 7.386365 7.348670 39 H 13.428760 13.007780 10.623947 9.478299 9.295968 40 H 12.381855 11.370856 9.270641 8.414843 7.923527 41 H 9.910552 8.973172 6.840449 5.934972 5.484300 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166326 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637937 2.650373 22 C 3.088577 4.138882 4.660646 4.591146 3.875186 23 C 4.716148 5.576510 6.321737 6.624445 6.135231 24 C 4.820873 5.567774 6.005771 6.185743 5.770228 25 C 6.076412 6.648203 6.898220 7.102486 6.836213 26 C 7.140196 7.693623 8.057537 8.377713 8.136445 27 C 8.348507 8.798923 9.029613 9.349456 9.199788 28 C 8.633519 8.990506 8.995580 9.219226 9.149832 29 C 7.788475 8.125189 7.983460 8.086733 8.024917 30 C 6.478332 6.915355 6.869586 6.946777 6.785778 31 C 9.999540 10.284668 10.206429 10.434248 10.433358 32 H 5.545080 6.156672 6.827320 6.427616 5.617476 33 H 5.554094 6.156223 6.029395 4.912748 3.902637 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390897 4.382176 3.706151 2.727277 37 H 5.538455 6.342154 7.176938 7.585798 7.140506 38 H 7.184669 7.807640 8.355357 8.744837 8.444612 39 H 9.206353 9.654374 9.957161 10.338455 10.192670 40 H 8.290660 8.543308 8.221528 8.237896 8.248051 41 H 5.938999 6.356915 6.161934 6.097062 5.930178 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020313 2.507307 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325428 9.051927 9.463196 10.891764 33 H 5.004945 6.456869 8.791494 8.601552 9.775745 34 H 2.958482 3.054351 4.257484 4.664571 6.008179 35 H 4.881897 5.286497 6.702439 6.299588 7.006749 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298209 4.843577 2.718597 2.735296 2.162833 39 H 8.231055 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733062 4.043133 2.677195 2.147317 42 H 2.751394 4.143581 6.477007 6.201735 7.348505 43 H 3.087605 4.117348 6.093126 6.141653 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615061 12.741046 11.366025 33 H 11.059411 12.181470 12.161588 11.015817 9.766569 34 H 6.925900 8.205633 8.662968 7.960908 6.633985 35 H 8.109454 8.965417 8.855006 7.866463 6.880010 36 H 6.272930 7.337075 7.316464 6.227061 4.935390 37 H 2.908881 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615431 9.730296 9.748835 8.657917 7.388599 43 H 8.523320 9.739225 9.983630 9.070106 7.753129 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059078 5.528205 6.130951 0.000000 35 H 9.979553 7.856899 7.020266 4.186049 0.000000 36 H 8.635646 6.863086 4.858801 3.969498 5.130491 37 H 6.626123 9.746419 9.768504 4.951927 7.499821 38 H 4.586281 11.770460 11.275068 6.809466 8.467482 39 H 2.674206 14.048227 13.162649 8.982814 9.873128 40 H 2.674191 13.215144 11.196190 8.583222 8.042639 41 H 4.599868 10.737710 8.880600 6.245270 6.215776 42 H 11.057462 5.194264 2.568160 4.799964 6.248134 43 H 11.346110 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626197 2.241147 0.000000 39 H 8.338177 4.694479 2.459336 0.000000 40 H 6.546306 6.338284 4.959182 4.301983 0.000000 41 H 4.127244 4.792606 4.296595 4.958213 2.482307 42 H 2.485811 7.482479 8.849659 10.700986 8.920946 43 H 3.241993 6.968882 8.559672 10.612474 9.504706 41 42 43 41 H 0.000000 42 H 6.565855 0.000000 43 H 7.118306 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968321285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62247.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2858 1855. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371244 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 -0.000000110 -0.000000164 -0.000001020 2 9 0.000000274 0.000001488 -0.000000042 3 9 0.000000279 0.000001283 0.000000989 4 8 0.000000078 0.000000813 -0.000000807 5 1 0.000000118 0.000001280 -0.000000894 6 7 0.000000390 0.000002531 0.000000126 7 7 0.000000242 0.000001934 -0.000000543 8 7 0.000000220 0.000001583 -0.000000007 9 7 -0.000000096 -0.000000636 -0.000000001 10 7 -0.000000525 -0.000003683 0.000000674 11 6 0.000000348 0.000002478 -0.000000413 12 6 0.000000314 0.000001976 0.000000341 13 6 0.000000167 0.000000952 -0.000000007 14 6 0.000000067 0.000000836 -0.000000211 15 6 0.000000217 0.000000828 0.000000201 16 6 0.000000122 0.000001079 -0.000000139 17 6 0.000000130 0.000001310 0.000000171 18 6 0.000000286 0.000001274 0.000000897 19 6 0.000000164 0.000001139 0.000001146 20 6 0.000000206 0.000001155 0.000000778 21 6 0.000000085 0.000000246 0.000000071 22 6 -0.000000060 -0.000000230 -0.000000307 23 6 -0.000000190 -0.000000875 -0.000000991 24 6 -0.000000196 -0.000001094 -0.000000453 25 6 -0.000000252 -0.000001638 -0.000000208 26 6 -0.000000360 -0.000002067 -0.000000519 27 6 -0.000000377 -0.000002505 -0.000000357 28 6 -0.000000410 -0.000002654 0.000000321 29 6 -0.000000351 -0.000002339 0.000000681 30 6 -0.000000228 -0.000001690 0.000000438 31 6 -0.000000380 -0.000003338 0.000000265 32 1 0.000000355 0.000002820 -0.000000712 33 1 0.000000342 0.000001865 0.000000801 34 1 0.000000101 0.000000960 -0.000000584 35 1 0.000000264 0.000001093 0.000001075 36 1 0.000000040 0.000000053 0.000000449 37 1 -0.000000240 -0.000001008 -0.000001386 38 1 -0.000000342 -0.000001928 -0.000001058 39 1 -0.000000451 -0.000002877 -0.000000693 40 1 -0.000000294 -0.000002415 0.000001079 41 1 -0.000000177 -0.000001452 0.000000699 42 1 0.000000160 0.000000836 0.000000451 43 1 0.000000070 0.000000779 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00017 0.00174 0.00281 0.00396 0.00795 Eigenvalues --- 0.01218 0.01506 0.01584 0.01694 0.01782 Eigenvalues --- 0.01819 0.01897 0.02009 0.02024 0.02084 Eigenvalues --- 0.02113 0.02149 0.02151 0.02164 0.02187 Eigenvalues --- 0.02206 0.02219 0.02247 0.02269 0.02405 Eigenvalues --- 0.02475 0.02526 0.02560 0.02579 0.02856 Eigenvalues --- 0.03267 0.03518 0.04222 0.05206 0.05723 Eigenvalues --- 0.05850 0.05931 0.06570 0.06686 0.07458 Eigenvalues --- 0.07965 0.08061 0.09135 0.10321 0.12501 Eigenvalues --- 0.13099 0.14058 0.15743 0.15905 0.15978 Eigenvalues --- 0.16000 0.16004 0.16015 0.16070 0.16218 Eigenvalues --- 0.16506 0.17162 0.18154 0.19494 0.21116 Eigenvalues --- 0.21980 0.22346 0.22806 0.22849 0.23717 Eigenvalues --- 0.23928 0.24262 0.24715 0.24842 0.24877 Eigenvalues --- 0.25144 0.25894 0.27117 0.27886 0.28740 Eigenvalues --- 0.29253 0.30180 0.30992 0.31875 0.32712 Eigenvalues --- 0.33267 0.34148 0.34418 0.34845 0.35003 Eigenvalues --- 0.35008 0.35175 0.35268 0.35378 0.35429 Eigenvalues --- 0.35471 0.35596 0.35676 0.35763 0.35931 Eigenvalues --- 0.36159 0.36458 0.37648 0.40212 0.42238 Eigenvalues --- 0.42556 0.43866 0.45755 0.45829 0.46196 Eigenvalues --- 0.46628 0.47543 0.48047 0.48666 0.49731 Eigenvalues --- 0.50121 0.51759 0.52022 0.52136 0.53533 Eigenvalues --- 0.54559 0.55528 0.56928 0.58966 0.61772 Eigenvalues --- 0.64945 0.67809 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.93809395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61260 0.38740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49867 0.00000 0.00000 -0.00000 -0.00000 2.49867 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94964 0.00000 -0.00000 -0.00000 -0.00000 2.94964 R22 2.77749 0.00000 0.00000 0.00000 0.00000 2.77750 R23 2.79969 0.00000 0.00000 0.00000 0.00000 2.79969 R24 2.78136 0.00000 0.00000 0.00000 0.00000 2.78136 R25 2.98063 -0.00000 -0.00000 0.00000 0.00000 2.98064 R26 2.54473 0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74580 -0.00000 0.00000 0.00000 0.00000 2.74580 R29 2.54368 -0.00000 -0.00000 -0.00000 -0.00000 2.54368 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51848 -0.00000 -0.00000 -0.00000 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1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27354 0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99860 0.00000 0.00000 -0.00000 -0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92411 0.00000 -0.00000 0.00000 0.00000 1.92411 A16 1.88818 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 0.00000 0.00000 0.00000 0.00000 1.90414 A18 1.96313 0.00000 -0.00000 -0.00000 -0.00000 1.96313 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97948 -0.00000 0.00000 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0.00000 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 0.00000 -0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 0.00000 -0.00000 0.00000 2.07533 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09379 0.00000 -0.00000 -0.00000 -0.00000 2.09379 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D3 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D4 3.13156 -0.00000 -0.00000 -0.00000 -0.00000 3.13156 D5 -0.89802 -0.00000 -0.00000 -0.00001 -0.00001 -0.89802 D6 1.64446 0.00000 -0.00000 -0.00001 -0.00001 1.64446 D7 2.86402 -0.00000 -0.00000 -0.00001 -0.00001 2.86401 D8 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00552 0.00000 -0.00000 -0.00000 -0.00000 0.00552 D11 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 -0.00000 0.00000 0.00000 0.00000 -0.00284 D17 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D18 -3.13700 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0.00000 0.00000 0.00001 0.00001 3.06665 D55 -2.48407 0.00000 0.00000 0.00001 0.00001 -2.48406 D56 0.52023 0.00000 0.00000 0.00001 0.00001 0.52024 D57 1.22964 0.00000 0.00000 0.00002 0.00002 1.22966 D58 -2.04924 0.00000 0.00000 0.00001 0.00002 -2.04922 D59 -0.20644 0.00000 0.00000 0.00000 0.00001 -0.20643 D60 -2.55847 0.00000 0.00000 0.00001 0.00001 -2.55847 D61 2.32195 0.00000 -0.00000 -0.00000 -0.00000 2.32195 D62 -0.03008 0.00000 -0.00000 -0.00000 -0.00000 -0.03009 D63 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D64 -0.20999 -0.00000 0.00000 0.00000 0.00000 -0.20998 D65 -0.02280 -0.00000 -0.00000 -0.00000 -0.00000 -0.02280 D66 2.91643 -0.00000 0.00000 -0.00000 -0.00000 2.91643 D67 -2.83370 0.00000 0.00000 0.00000 0.00000 -2.83369 D68 0.50813 -0.00000 0.00000 0.00000 0.00000 0.50814 D69 0.50614 0.00000 0.00000 0.00000 0.00000 0.50614 D70 -2.43522 0.00000 0.00000 0.00000 0.00000 -2.43522 D71 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D72 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 D73 2.74661 0.00000 -0.00000 -0.00001 -0.00001 2.74660 D74 -0.25212 -0.00000 -0.00000 -0.00000 -0.00000 -0.25213 D75 -0.11292 0.00000 0.00000 0.00002 0.00002 -0.11289 D76 3.01544 0.00000 0.00000 0.00002 0.00002 3.01546 D77 1.20663 0.00000 0.00000 0.00002 0.00002 1.20665 D78 -1.94820 0.00000 0.00000 0.00002 0.00002 -1.94818 D79 -2.73019 0.00000 0.00000 0.00002 0.00002 -2.73017 D80 0.39816 0.00000 0.00000 0.00002 0.00002 0.39818 D81 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00818 D82 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D83 -3.13235 0.00000 0.00000 0.00000 0.00000 -3.13235 D84 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D85 -3.05912 0.00000 0.00000 -0.00000 0.00000 -3.05912 D86 0.08379 0.00000 0.00000 0.00000 0.00000 0.08379 D87 0.08872 0.00000 0.00000 0.00000 0.00000 0.08872 D88 -3.05156 0.00000 0.00000 0.00000 0.00000 -3.05155 D89 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D90 0.01191 0.00000 0.00000 0.00000 0.00000 0.01191 D91 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D92 -3.13099 0.00000 0.00000 -0.00000 0.00000 -3.13099 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D94 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D98 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13348 0.00000 -0.00000 0.00000 0.00000 3.13348 D100 -0.00538 -0.00000 -0.00000 0.00000 0.00000 -0.00538 D101 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D104 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D105 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D106 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 0.000029 0.000004 NO Predicted change in Energy=-7.047532D-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) 1.7437 -DE/DX = 0.0 ! ! R2 R(1,23) 1.714 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3418 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3792 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3553 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3222 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.341 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4549 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3004 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3779 -DE/DX = 0.0 ! ! R15 R(10,31) 1.158 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5609 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4815 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4718 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5773 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3466 -DE/DX = 0.0 ! ! R27 R(16,34) 1.083 -DE/DX = 0.0 ! ! R28 R(17,18) 1.453 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3461 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3327 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4778 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3682 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4752 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4014 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4008 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4002 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.399 -DE/DX = 0.0 ! ! R44 R(28,31) 1.438 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3869 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0176 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1603 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8331 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8451 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5596 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1752 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.2639 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7009 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5113 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7362 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7524 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2496 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0218 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.728 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2434 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1847 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0995 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4791 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3306 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4599 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.416 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9249 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7066 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3163 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8082 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4242 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0313 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5837 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9758 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6986 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3275 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4841 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1828 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8761 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8467 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2729 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.5926 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3331 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9578 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3856 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0679 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.9855 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.457 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1252 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4335 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9526 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8736 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6967 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1827 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6145 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.199 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.704 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3236 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9724 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3915 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0833 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5243 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2709 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6027 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1264 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.6999 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3917 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9077 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5828 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4516 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9655 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3213 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.7998 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8788 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.5948 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9393 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4659 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6744 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0788 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2468 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0047 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0019 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4934 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7748 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5203 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.4249 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.453 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.2204 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.0958 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3862 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5972 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.316 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4118 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0745 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5499 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2908 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6929 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1625 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5792 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7369 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.0047 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.4238 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.7965 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.2019 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.1124 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.7396 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.262 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3183 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6424 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.0998 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7838 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.199 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.0315 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.7495 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -169.9653 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.8042 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -27.9138 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.5137 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.2558 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.5378 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2886 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6851 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4312 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9654 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.243 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9471 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.3554 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3487 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.45 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.4137 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.1103 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.7535 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.738 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.3982 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.5722 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.7061 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.3262 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.8077 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.4543 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.4118 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8278 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5894 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0379 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7238 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5637 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0311 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3061 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.099 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3587 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.1141 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.9996 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.5276 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.4926 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.173 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.3687 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4458 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.4682 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.7733 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.1361 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.6224 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.4274 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.8141 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4689 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8748 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.4703 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.186 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -175.2746 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 4.8008 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 5.0835 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -174.841 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6445 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.6824 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.2804 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.3927 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.7081 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2279 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2181 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.8459 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1429 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9863 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.5349 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.3084 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0596 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9688 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7845 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1247 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1209 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9459 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.97 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0368 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0198 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.955 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9131 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646358 5.301153 7.296639 2 9 0 -1.111854 7.921406 3.842713 3 9 0 3.888663 9.620261 3.883433 4 8 0 3.115082 5.624581 4.903698 5 1 0 3.257122 5.387646 3.965586 6 7 0 5.256346 7.457107 0.950222 7 7 0 4.349497 6.053190 2.457961 8 7 0 4.951250 7.088503 3.082098 9 7 0 2.054186 7.542689 8.479313 10 7 0 -0.390761 9.413273 15.446685 11 6 0 4.555711 6.320183 1.180931 12 6 0 5.483440 7.914719 2.169788 13 6 0 4.939474 7.173643 4.534496 14 6 0 3.539704 6.927061 5.063235 15 6 0 2.419469 8.005466 4.927342 16 6 0 1.063559 7.509372 4.595183 17 6 0 0.117145 8.360191 4.154982 18 6 0 0.345671 9.791514 4.256687 19 6 0 1.633314 10.180026 4.202795 20 6 0 2.658831 9.344517 4.365253 21 6 0 3.075383 7.577885 6.296567 22 6 0 2.296035 6.917893 7.364743 23 6 0 1.008659 5.522737 8.872135 24 6 0 1.323609 6.765063 9.351146 25 6 0 0.953263 7.318337 10.667589 26 6 0 0.296713 6.535739 11.626995 27 6 0 -0.052188 7.069665 12.857103 28 6 0 0.257843 8.404613 13.144277 29 6 0 0.916788 9.196106 12.197402 30 6 0 1.260019 8.651456 10.969022 31 6 0 -0.101465 8.963284 14.419625 32 1 0 4.187684 5.672918 0.398137 33 1 0 6.011187 8.818563 2.437649 34 1 0 0.834435 6.458571 4.722432 35 1 0 -0.485733 10.427489 4.555552 36 1 0 3.702622 8.371877 6.689583 37 1 0 0.444487 4.734109 9.347986 38 1 0 0.058119 5.498473 11.419026 39 1 0 -0.559790 6.460566 13.596387 40 1 0 1.154619 10.228791 12.426627 41 1 0 1.769825 9.255016 10.227733 42 1 0 5.325963 8.148614 4.820312 43 1 0 5.584712 6.391735 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826291 4.926264 4.195811 0.000000 5 H 3.701075 5.052028 4.280260 0.977940 0.000000 6 N 7.612960 7.009711 3.892752 4.855217 4.167971 7 N 5.593328 5.935833 3.868893 2.772925 1.977161 8 N 5.646175 6.167130 2.860250 2.972004 2.558034 9 N 2.567007 5.627193 5.366910 4.194003 5.144414 10 N 9.353215 11.721681 12.331468 11.738812 12.701510 11 C 6.848697 6.462994 4.317290 4.051947 3.210960 12 C 6.916541 6.804163 2.896337 4.281135 3.816738 13 C 4.688312 6.136471 2.741172 2.421634 2.518681 14 C 3.349094 4.910742 2.960917 1.379207 1.911670 15 C 3.677578 3.695095 2.419884 2.480535 2.911979 16 C 3.537478 2.338462 3.597729 2.802921 3.116060 17 C 4.643944 1.341820 3.985708 4.126956 4.327973 18 C 5.576418 2.406877 3.566712 5.044957 5.287281 19 C 5.777149 3.573090 2.345619 4.841383 5.065563 20 C 5.095775 4.064032 1.349322 3.786293 4.021755 21 C 2.868060 4.865425 3.264343 2.399387 3.203693 22 C 1.743722 5.002543 4.686018 2.898316 3.849624 23 C 1.714043 5.961986 7.069036 4.493982 5.398893 24 C 2.543265 6.132817 6.680385 4.928475 5.885576 25 C 3.989074 7.155930 7.742105 6.384725 7.345214 26 C 4.700821 8.031138 9.076295 7.346845 8.293329 27 C 6.077125 9.116337 10.127320 8.681965 9.635341 28 C 6.764193 9.414280 10.021172 9.154209 10.116626 29 C 6.302412 8.691437 8.839345 8.413465 9.367193 30 C 4.985999 7.546061 7.619313 7.027901 7.980538 31 C 8.197744 10.676023 11.285569 10.585177 11.547823 32 H 7.361106 6.708644 5.274298 4.631727 3.697840 33 H 7.418470 7.315518 2.690376 4.966925 4.657324 34 H 2.936899 2.588790 4.475322 2.435106 2.754833 35 H 6.191824 2.679668 4.498744 6.012902 6.305318 36 H 3.745141 5.611307 3.076939 3.328997 4.065004 37 H 2.444188 6.548977 8.099270 5.260866 6.108048 38 H 4.422161 8.039898 9.404646 7.197946 8.111699 39 H 6.774817 9.877904 11.140641 9.474513 10.415003 40 H 7.130231 9.173031 8.990632 9.035299 9.972282 41 H 4.923371 7.130993 6.698733 6.582942 7.508867 42 H 5.270648 6.515582 2.260380 3.356441 3.554379 43 H 4.715425 6.956765 3.797976 2.586353 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680046 14.229095 13.668382 7.617160 0.000000 11 C 1.355253 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198673 1.340958 7.190848 14.595475 13 C 3.609401 2.432177 1.454939 4.901292 12.349220 14 C 4.488282 2.864763 2.437915 3.775626 11.377427 15 C 4.915898 3.692457 3.264302 3.600568 10.978883 16 C 5.555891 4.181575 4.192935 4.008606 11.112830 17 C 6.123515 5.110277 5.112421 4.808355 11.352070 18 C 6.363717 5.765510 5.467842 5.080040 11.220581 19 C 5.578519 5.239549 4.671422 5.041953 11.450321 20 C 4.687412 4.162805 3.462842 4.531851 11.493602 21 C 5.775343 4.322378 3.753822 2.410076 9.955273 22 C 7.085214 5.388963 5.041857 1.300434 8.874885 23 C 9.194636 7.251496 7.177755 2.308168 7.766554 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974017 8.577669 2.459861 5.388406 26 C 11.808486 10.036388 9.746052 3.743068 4.831445 27 C 13.042410 11.337998 10.981142 4.881149 3.508998 28 C 13.212788 11.681959 11.180683 5.072638 2.595990 29 C 12.180103 10.794355 10.188603 4.225120 3.509229 30 C 10.852348 9.419874 8.847123 2.838788 4.832691 31 C 14.573932 13.090496 12.553257 6.477054 1.158031 32 H 2.151782 2.100873 3.128987 8.564652 16.168216 33 H 2.153087 3.226285 2.128824 7.333991 14.511156 34 H 5.897451 4.200930 4.476123 4.096006 11.191112 35 H 7.402232 6.849367 6.548334 5.492646 10.938667 36 H 6.015906 4.868406 4.027415 2.570608 9.722506 37 H 10.054409 8.028793 8.069414 3.351693 7.732163 38 H 11.851315 9.951096 9.796699 4.099392 5.634642 39 H 13.955142 12.179145 11.887647 5.847076 3.488646 40 H 12.498570 11.270190 10.563903 4.858565 3.489129 41 H 10.072761 8.790663 8.116363 2.463716 5.650720 42 H 3.931999 3.305297 2.070177 4.945701 12.132605 43 H 4.146392 2.796502 2.086430 5.127204 12.455672 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630261 4.123138 2.682664 1.560882 0.000000 16 C 5.026571 5.057885 3.890901 2.586398 1.481530 17 C 5.719046 5.739039 4.980641 3.820039 2.454193 18 C 6.263773 5.854416 5.294662 4.365485 2.817868 19 C 5.707054 4.907974 4.480966 3.867359 2.423163 20 C 4.783792 3.852636 3.153200 2.665936 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610818 6.175821 3.881169 2.616053 2.671885 23 C 8.507180 8.406349 6.082097 4.783935 4.869878 24 C 8.797546 8.378413 6.036683 4.829441 4.723298 25 C 10.196599 9.648357 7.316122 6.184785 5.964255 26 C 11.282986 10.873936 8.500923 7.331648 7.179939 27 C 12.574874 12.065488 9.705323 8.582914 8.358584 28 C 12.881699 12.164961 9.877312 8.846300 8.505878 29 C 11.953047 11.092759 8.887772 7.932502 7.518606 30 C 10.587878 9.788085 7.558138 6.561161 6.185752 31 C 14.280696 13.503672 11.239647 10.244332 9.867925 32 H 1.080353 3.137420 4.463948 4.874002 5.392687 33 H 3.152722 1.080370 2.872472 4.071819 4.445238 34 H 5.138995 5.499964 4.171090 2.766606 2.224231 35 H 7.326267 6.901950 6.326202 5.358627 3.800607 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023242 5.722631 5.843323 38 H 11.212588 10.991850 8.604103 7.386365 7.348670 39 H 13.428760 13.007780 10.623947 9.478299 9.295968 40 H 12.381855 11.370856 9.270641 8.414843 7.923527 41 H 9.910552 8.973172 6.840449 5.934972 5.484300 42 H 4.145063 2.665480 1.087030 2.177596 2.911985 43 H 3.901814 3.166326 1.093322 2.117278 3.552911 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453016 0.000000 19 C 2.758801 2.369147 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635686 3.734911 4.063568 3.637937 2.650373 22 C 3.088577 4.138882 4.660646 4.591146 3.875186 23 C 4.716148 5.576510 6.321737 6.624445 6.135231 24 C 4.820873 5.567774 6.005771 6.185743 5.770228 25 C 6.076412 6.648203 6.898220 7.102486 6.836213 26 C 7.140196 7.693623 8.057537 8.377713 8.136445 27 C 8.348507 8.798923 9.029613 9.349456 9.199788 28 C 8.633519 8.990506 8.995580 9.219226 9.149832 29 C 7.788475 8.125189 7.983460 8.086733 8.024917 30 C 6.478332 6.915355 6.869586 6.946777 6.785778 31 C 9.999540 10.284668 10.206429 10.434248 10.433358 32 H 5.545080 6.156672 6.827320 6.427616 5.617476 33 H 5.554094 6.156223 6.029395 4.912748 3.902637 34 H 1.082993 2.110134 3.400635 3.841544 3.432883 35 H 3.304131 2.190351 1.088585 2.162414 3.331264 36 H 3.477798 4.390897 4.382176 3.706151 2.727277 37 H 5.538455 6.342154 7.176938 7.585798 7.140506 38 H 7.184669 7.807640 8.355357 8.744837 8.444612 39 H 9.206353 9.654374 9.957161 10.338455 10.192670 40 H 8.290660 8.543308 8.221528 8.237896 8.248051 41 H 5.938999 6.356915 6.161934 6.097062 5.930178 42 H 4.315948 5.255399 5.274477 4.259533 2.958185 43 H 4.670286 5.864432 6.283181 5.523947 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613841 2.216928 1.368218 0.000000 25 C 4.865860 3.587783 2.539863 1.475225 0.000000 26 C 6.100864 4.723359 3.020313 2.507307 1.401420 27 C 7.285646 5.975217 4.404357 3.778536 2.422136 28 C 7.450715 6.306155 5.207700 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765188 2.422328 30 C 5.126397 4.131514 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705478 4.230375 32 H 6.297427 7.325428 9.051927 9.463196 10.891764 33 H 5.004945 6.456869 8.791494 8.601552 9.775745 34 H 2.958482 3.054351 4.257484 4.664571 6.008179 35 H 4.881897 5.286497 6.702439 6.299588 7.006749 36 H 1.085501 2.132696 4.487601 3.914776 4.949086 37 H 4.931515 3.482873 1.080120 2.213062 2.945919 38 H 6.298209 4.843577 2.718597 2.735296 2.162833 39 H 8.231055 6.870100 5.065384 4.654243 3.406311 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733062 4.043133 2.677195 2.147317 42 H 2.751394 4.143581 6.477007 6.201735 7.348505 43 H 3.087605 4.117348 6.093126 6.141653 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407700 1.386855 0.000000 31 C 3.721600 2.455544 1.437959 2.455468 3.722570 32 H 11.915173 13.234548 13.615061 12.741046 11.366025 33 H 11.059411 12.181470 12.161588 11.015817 9.766569 34 H 6.925900 8.205633 8.662968 7.960908 6.633985 35 H 8.109454 8.965417 8.855006 7.866463 6.880010 36 H 6.272930 7.337075 7.316464 6.227061 4.935390 37 H 2.908881 4.244457 5.283868 5.315228 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404170 39 H 2.148896 1.084067 2.156906 3.408903 3.874887 40 H 3.874797 3.409072 2.155657 1.084226 2.150280 41 H 3.394475 3.874155 3.393450 2.147262 1.083373 42 H 8.615431 9.730296 9.748835 8.657917 7.388599 43 H 8.523320 9.739225 9.983630 9.070106 7.753129 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059078 5.528205 6.130951 0.000000 35 H 9.979553 7.856899 7.020266 4.186049 0.000000 36 H 8.635646 6.863086 4.858801 3.969498 5.130491 37 H 6.626123 9.746419 9.768504 4.951927 7.499821 38 H 4.586281 11.770460 11.275068 6.809466 8.467482 39 H 2.674206 14.048227 13.162649 8.982814 9.873128 40 H 2.674191 13.215144 11.196190 8.583222 8.042639 41 H 4.599868 10.737710 8.880600 6.245270 6.215776 42 H 11.057462 5.194264 2.568160 4.799964 6.248134 43 H 11.346110 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626197 2.241147 0.000000 39 H 8.338177 4.694479 2.459336 0.000000 40 H 6.546306 6.338284 4.959182 4.301983 0.000000 41 H 4.127244 4.792606 4.296595 4.958213 2.482307 42 H 2.485811 7.482479 8.849659 10.700986 8.920946 43 H 3.241993 6.968882 8.559672 10.612474 9.504706 41 42 43 41 H 0.000000 42 H 6.565855 0.000000 43 H 7.118306 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97203 -25.28318 -25.27259 -19.67281 -14.86776 Alpha occ. eigenvalues -- -14.80783 -14.77794 -14.77420 -14.76559 -10.66237 Alpha occ. eigenvalues -- -10.66006 -10.64815 -10.63909 -10.62919 -10.61978 Alpha occ. eigenvalues -- -10.61119 -10.61043 -10.60730 -10.60155 -10.60111 Alpha occ. eigenvalues -- -10.60044 -10.59150 -10.58923 -10.58592 -10.57898 Alpha occ. eigenvalues -- -10.57820 -10.57740 -10.57115 -10.56714 -10.54469 Alpha occ. eigenvalues -- -8.31742 -6.23709 -6.23479 -6.23296 -1.37972 Alpha occ. eigenvalues -- -1.37193 -1.21871 -1.19231 -1.09378 -1.02857 Alpha occ. eigenvalues -- -1.02520 -1.01287 -0.98543 -0.96432 -0.95079 Alpha occ. eigenvalues -- -0.90817 -0.90521 -0.86463 -0.86138 -0.85401 Alpha occ. eigenvalues -- -0.84553 -0.81331 -0.74900 -0.73334 -0.72797 Alpha occ. eigenvalues -- -0.71558 -0.70895 -0.70684 -0.69436 -0.66297 Alpha occ. eigenvalues -- -0.65021 -0.64018 -0.63925 -0.63529 -0.61708 Alpha occ. eigenvalues -- -0.61395 -0.59744 -0.59419 -0.57633 -0.56882 Alpha occ. eigenvalues -- -0.56730 -0.56299 -0.54933 -0.53865 -0.53566 Alpha occ. eigenvalues -- -0.53104 -0.52161 -0.51336 -0.50838 -0.50757 Alpha occ. eigenvalues -- -0.50418 -0.49138 -0.49072 -0.47883 -0.47782 Alpha occ. eigenvalues -- -0.47186 -0.46387 -0.45411 -0.44753 -0.44533 Alpha occ. eigenvalues -- -0.44010 -0.43136 -0.42232 -0.42081 -0.40290 Alpha occ. eigenvalues -- -0.40110 -0.39191 -0.36725 -0.36357 -0.35765 Alpha occ. eigenvalues -- -0.35586 -0.34698 -0.33968 -0.33243 -0.32613 Alpha occ. eigenvalues -- -0.30813 -0.28496 -0.26767 Alpha virt. eigenvalues -- -0.06695 -0.03397 0.00151 0.01929 0.03729 Alpha virt. eigenvalues -- 0.04799 0.06539 0.07763 0.07818 0.08709 Alpha virt. eigenvalues -- 0.09750 0.11457 0.12910 0.14236 0.14959 Alpha virt. eigenvalues -- 0.15249 0.15905 0.16712 0.17506 0.17980 Alpha virt. eigenvalues -- 0.18381 0.19183 0.19469 0.20384 0.20694 Alpha virt. eigenvalues -- 0.20776 0.21756 0.22498 0.23075 0.23481 Alpha virt. eigenvalues -- 0.24105 0.24448 0.24960 0.25648 0.27245 Alpha virt. eigenvalues -- 0.28052 0.28624 0.29221 0.29432 0.29785 Alpha virt. eigenvalues -- 0.31283 0.32081 0.33420 0.34304 0.34434 Alpha virt. eigenvalues -- 0.36250 0.36757 0.37062 0.38926 0.39638 Alpha virt. eigenvalues -- 0.40107 0.40907 0.42207 0.43517 0.44260 Alpha virt. eigenvalues -- 0.44920 0.47070 0.47715 0.49801 0.51072 Alpha virt. eigenvalues -- 0.51646 0.52765 0.53924 0.54108 0.54265 Alpha virt. eigenvalues -- 0.55252 0.55877 0.56180 0.56754 0.57356 Alpha virt. eigenvalues -- 0.58042 0.58118 0.58599 0.59193 0.59385 Alpha virt. eigenvalues -- 0.60113 0.60414 0.60741 0.61547 0.61986 Alpha virt. eigenvalues -- 0.62494 0.62791 0.63245 0.63769 0.63963 Alpha virt. eigenvalues -- 0.64700 0.64812 0.65033 0.66479 0.66798 Alpha virt. eigenvalues -- 0.67620 0.68085 0.69480 0.69737 0.69803 Alpha virt. eigenvalues -- 0.70107 0.70576 0.71159 0.71755 0.72483 Alpha virt. eigenvalues -- 0.72874 0.73759 0.74772 0.75233 0.75606 Alpha virt. eigenvalues -- 0.77078 0.77355 0.78532 0.78905 0.80366 Alpha virt. eigenvalues -- 0.80959 0.81196 0.82168 0.82622 0.82981 Alpha virt. eigenvalues -- 0.83466 0.84021 0.84408 0.84692 0.86594 Alpha virt. eigenvalues -- 0.87128 0.87382 0.87599 0.88202 0.88911 Alpha virt. eigenvalues -- 0.89169 0.89366 0.89984 0.90510 0.90783 Alpha virt. eigenvalues -- 0.91195 0.91529 0.92068 0.92947 0.93521 Alpha virt. eigenvalues -- 0.94231 0.95463 0.95613 0.96187 0.97378 Alpha virt. eigenvalues -- 0.97813 0.98182 0.99161 1.00417 1.01349 Alpha virt. eigenvalues -- 1.02339 1.03047 1.03774 1.04593 1.05168 Alpha virt. eigenvalues -- 1.05785 1.07096 1.07539 1.08706 1.09139 Alpha virt. eigenvalues -- 1.11637 1.13885 1.14571 1.15432 1.15848 Alpha virt. eigenvalues -- 1.18005 1.18830 1.19064 1.20899 1.21917 Alpha virt. eigenvalues -- 1.23629 1.24008 1.25271 1.26721 1.27669 Alpha virt. eigenvalues -- 1.28483 1.29183 1.30063 1.30875 1.32178 Alpha virt. eigenvalues -- 1.33347 1.34405 1.35957 1.36879 1.37393 Alpha virt. eigenvalues -- 1.38488 1.38758 1.39593 1.40178 1.41079 Alpha virt. eigenvalues -- 1.42142 1.43032 1.43513 1.43733 1.44169 Alpha virt. eigenvalues -- 1.44465 1.45551 1.46885 1.47362 1.48063 Alpha virt. eigenvalues -- 1.48661 1.49322 1.49766 1.51263 1.52613 Alpha virt. eigenvalues -- 1.52866 1.53889 1.55733 1.56461 1.56826 Alpha virt. eigenvalues -- 1.57272 1.57513 1.57998 1.58521 1.60409 Alpha virt. eigenvalues -- 1.62716 1.65301 1.66603 1.69060 1.69872 Alpha virt. eigenvalues -- 1.70451 1.71102 1.71860 1.75101 1.75943 Alpha virt. eigenvalues -- 1.76583 1.77590 1.78996 1.79662 1.81529 Alpha virt. eigenvalues -- 1.82073 1.82643 1.84191 1.84709 1.84846 Alpha virt. eigenvalues -- 1.86052 1.86126 1.86969 1.87463 1.89401 Alpha virt. eigenvalues -- 1.90646 1.91282 1.91537 1.92231 1.93675 Alpha virt. eigenvalues -- 1.94092 1.95817 1.96015 1.96790 1.97108 Alpha virt. eigenvalues -- 1.98061 1.98195 1.98878 2.00126 2.00816 Alpha virt. eigenvalues -- 2.00938 2.01499 2.01802 2.02434 2.03771 Alpha virt. eigenvalues -- 2.04648 2.05150 2.05616 2.06118 2.07180 Alpha virt. eigenvalues -- 2.08167 2.09357 2.10332 2.10630 2.12002 Alpha virt. eigenvalues -- 2.13309 2.14617 2.14977 2.15811 2.15977 Alpha virt. eigenvalues -- 2.18281 2.19014 2.19593 2.21068 2.22156 Alpha virt. eigenvalues -- 2.22863 2.23240 2.24315 2.26558 2.27362 Alpha virt. eigenvalues -- 2.28480 2.29580 2.30672 2.30856 2.31564 Alpha virt. eigenvalues -- 2.32120 2.32660 2.33786 2.33913 2.35503 Alpha virt. eigenvalues -- 2.37289 2.38232 2.39179 2.40469 2.41237 Alpha virt. eigenvalues -- 2.41929 2.42043 2.42779 2.43565 2.44167 Alpha virt. eigenvalues -- 2.45202 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0.517976 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000109 -0.000002 0.467669 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000194 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004591 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004717 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000178 -0.000000 -0.000000 -0.000000 0.000000 0.000066 42 H 0.000000 0.000004 0.001142 -0.000010 0.000000 0.001377 43 H -0.000000 -0.000000 0.000006 -0.000007 -0.000000 0.000519 37 38 39 40 41 42 1 S -0.027580 0.000025 -0.000000 -0.000000 0.000094 -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 0.007124 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002717 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000248 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003477 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.035636 9 N 0.004044 0.000023 0.000001 -0.000003 0.014899 -0.000004 10 N 0.000000 -0.000000 0.000545 0.000538 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001769 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.386771 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027244 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001082 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000203 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000124 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000179 21 C -0.000064 0.000000 0.000000 -0.000000 -0.000030 0.001003 22 C 0.002001 -0.000001 -0.000000 0.000000 -0.000288 0.000290 23 C 0.361688 0.004703 0.000005 0.000001 0.000596 -0.000000 24 C -0.003689 -0.010741 -0.000165 -0.000161 -0.010720 0.000000 25 C -0.006167 -0.033986 0.002508 0.002695 -0.039227 0.000000 26 C 0.002602 0.373347 -0.025349 0.000519 0.004238 -0.000000 27 C 0.000130 -0.029772 0.379400 0.003621 0.000496 -0.000000 28 C -0.000000 0.003322 -0.039700 -0.040506 0.003479 0.000000 29 C 0.000003 0.000548 0.003553 0.379942 -0.032854 -0.000000 30 C -0.000199 0.004327 0.000575 -0.025630 0.378313 -0.000000 31 C 0.000000 -0.000194 -0.004591 -0.004717 -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 0.001142 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 0.000066 0.001377 37 H 0.460403 0.001672 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001672 0.533717 -0.003956 0.000015 -0.000123 0.000000 39 H -0.000000 -0.003956 0.513996 -0.000122 0.000014 0.000000 40 H 0.000000 0.000015 -0.000122 0.515649 -0.003951 -0.000000 41 H -0.000007 -0.000123 0.000014 -0.003951 0.520123 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.490905 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018103 43 1 S 0.000049 2 F -0.000000 3 F 0.000301 4 O -0.000021 5 H 0.000131 6 N -0.000138 7 N 0.000277 8 N -0.041749 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.000820 13 C 0.388098 14 C -0.040756 15 C 0.005506 16 C -0.000080 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000060 21 C -0.003430 22 C -0.000060 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 -0.000000 33 H 0.000006 34 H -0.000007 35 H -0.000000 36 H 0.000519 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018103 43 H 0.504769 Mulliken charges: 1 1 S 0.342910 2 F -0.301702 3 F -0.290106 4 O -0.587480 5 H 0.380422 6 N -0.527391 7 N -0.337537 8 N -0.282838 9 N -0.504318 10 N -0.520259 11 C 0.220336 12 C 0.284744 13 C -0.093877 14 C 0.297243 15 C -0.135018 16 C -0.134939 17 C 0.323469 18 C -0.175757 19 C -0.135288 20 C 0.337268 21 C -0.154935 22 C 0.085775 23 C -0.390974 24 C 0.249226 25 C 0.065298 26 C -0.155503 27 C -0.112838 28 C 0.039645 29 C -0.106696 30 C -0.148705 31 C 0.260652 32 H 0.178687 33 H 0.202972 34 H 0.175198 35 H 0.175429 36 H 0.211140 37 H 0.205169 38 H 0.157075 39 H 0.173286 40 H 0.172112 41 H 0.165062 42 H 0.189374 43 H 0.203666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342910 2 F -0.301702 3 F -0.290106 4 O -0.207058 6 N -0.527391 7 N -0.337537 8 N -0.282838 9 N -0.504318 10 N -0.520259 11 C 0.399023 12 C 0.487716 13 C 0.299163 14 C 0.297243 15 C -0.135018 16 C 0.040259 17 C 0.323469 18 C -0.000328 19 C -0.135288 20 C 0.337268 21 C 0.056205 22 C 0.085775 23 C -0.185805 24 C 0.249226 25 C 0.065298 26 C 0.001572 27 C 0.060448 28 C 0.039645 29 C 0.065416 30 C 0.016357 31 C 0.260652 Electronic spatial extent (au): = 99975.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3099 Y= -5.1468 Z= -2.6479 Tot= 6.6676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.4119 YY= -250.9116 ZZ= -295.4177 XY= 26.1278 XZ= 33.2239 YZ= -70.9036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.8352 YY= -16.6645 ZZ= -61.1707 XY= 26.1278 XZ= 33.2239 YZ= -70.9036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.3926 YYY= -4853.7368 ZZZ= -6281.0831 XYY= -163.0189 XXY= -1166.7964 XXZ= -1063.9014 XZZ= -125.6017 YZZ= -2955.6937 YYZ= -2120.5226 XYZ= 310.0337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7298.2064 YYYY= -71818.0864 ZZZZ= -116858.8790 XXXY= -6714.1573 XXXZ= -3798.9857 YYYX= -6500.0159 YYYZ= -37761.0857 ZZZX= -2402.7174 ZZZY= -58692.9916 XXYY= -10415.6793 XXZZ= -12094.5225 YYZZ= -39446.7346 XXYZ= -8042.3156 YYXZ= 1157.0712 ZZXY= -69.5055 N-N= 2.866396832129D+03 E-N=-9.838355013313D+03 KE= 1.742171231881D+03 HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 00:07:06 2023. Job cpu time: 1 days 15 hours 13 minutes 10.2 seconds. Elapsed time: 0 days 9 hours 49 minutes 1.2 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1